"ID"	Canonical_Smiles	pactivity_A1	pactivity_A2A	dataset
CHEMBL2164819_1428250	Nc1ncc(C#N)c(n1)c2ccccc2	6.05	6.8	semi-selective
CHEMBL2165803_1429244	Nc1nc(c2ccccc2)c3C(=O)c4ccc(cc4c3n1)C(F)(F)c5cccnc5	7.53	8.8	semi-selective
CHEMBL2380386_1559784	COc1cccc(CCC(=O)NC2=Nc3ccccc3C(=O)S2)c1	5.86	7.19	semi-selective
CHEMBL2180927_1441747	Cn1cc2c(nc(N3CCCC3)n4nc(nc24)c5occc5)n1	6.48	6.88	semi-selective
CHEMBL320805_174157	Nc1nc2ccccc2c3cn(nc13)c4ccccc4	6.18	7.04	semi-selective
CHEMBL3763571_2068716	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(C#N)c4n1	6.47	7.62	semi-selective
CHEMBL261203_427639	Nc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	7.77	8.97333333333333	semi-selective
CHEMBL3222091_1728508	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4occn4	5.41	6.62	semi-selective
LUF5738	CCC(CC)C(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.56703070912559	5.87549577516572	semi-selective
CHEMBL2180940_1441760	Cn1cc2c(nc(NCCc3ccccc3)n4nc(nc24)c5occc5)n1	6.14	7.34	semi-selective
CHEMBL2180938_1441758	COc1ccc(CNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1OC	5.57	7.19	semi-selective
CHEMBL2181977_1442808	Cc1ccc(cc1)c2nc(NC(=O)Nc3ccc(F)cc3)c4nnn(Cc5ccccc5F)c4n2	6.37	5.09	semi-selective
CHEMBL2180906_1441726	Cn1cc2c(nc(NC(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.77	6.05	semi-selective
CHEMBL2165806_1429247	Nc1nc(c2ccccc2)c3C(=O)c4ccc(CN5C6CCC5CC6)cc4c3n1	6.65	8.51	semi-selective
CHEMBL2180918_1441738	Cn1cc2c(nc(NCCOc3ccccc3)n4nc(nc24)c5occc5)n1	6.19	6.92	semi-selective
CHEMBL2180916_1441736	CONc1nc2nn(C)cc2c3nc(nn13)c4occc4	5.56	6.73	semi-selective
CHEMBL2180915_1441735	Cn1cc2c(nc(NCCCCCCO)n3nc(nc23)c4occc4)n1	6.32	6.96	semi-selective
CHEMBL2180914_1441734	Cn1cc2c(nc(NCCCCCO)n3nc(nc23)c4occc4)n1	6.28	6.91	semi-selective
CHEMBL2180913_1441733	Cn1cc2c(nc(NCCCCO)n3nc(nc23)c4occc4)n1	5.98	6.6	semi-selective
CHEMBL2180910_1441730	CC(O)CNc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.43	6.87	semi-selective
CHEMBL2181142_1441964	Cn1cc2c(nc(NCCO)n3nc(nc23)c4occc4)n1	6.19	6.8	semi-selective
CHEMBL2181141_1441963	Cn1cc2c(nc(NCCc3c[nH]c4ccccc34)n5nc(nc25)c6occc6)n1	5.9	7.11	semi-selective
CHEMBL2181139_1441961	COc1ccc(CCNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1OC	5.8	7.03	semi-selective
CHEMBL3765268_2068980	Nc1nc(C(=O)NCc2nccc3ccccc23)c4cccc(F)c4n1	7.08	8.17	semi-selective
CHEMBL3763647_2068984	CCCCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12	6.13	6.61	semi-selective
CHEMBL3763871_2068986	CN(CCCc1ccccn1)C(=O)c2cnc3c(CNC(=O)c4nc(N)nc5c(F)cccc45)cccc3c2	6.68	7.92	semi-selective
CHEMBL3765424_2068987	Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)NCCCCCc4ccccc4)c5cccc(F)c5n1	6.8	8.16	semi-selective
CHEMBL3763969_2068988	Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)N4CCCc5ccccc45)c6cccc(F)c6n1	6.8	8.36	semi-selective
CHEMBL3764598_2068989	COCCOc1ccc(cc1)N2CCN(CC2)C(=O)c3cnc4c(CNC(=O)c5nc(N)nc6c(F)cccc56)cccc4c3	6.92	8.32	semi-selective
CHEMBL3763514_2068990	Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)N4CCN(CC4)c5ccccn5)c6cccc(F)c6n1	6.96	8.57	semi-selective
CHEMBL3764945_2068720	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(c5cncnc5)c4n1	5.2	6.8	semi-selective
CHEMBL3764260_2068722	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cc(F)c(F)cc4n1	7.4	8.44	semi-selective
CHEMBL2377239_1559084	Cc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.53	7.96	semi-selective
CHEMBL3828082_2095349	OC[C@@H]1CCCN1c2ncnc3sc(Nc4ccccc4)nc23	6.26	6.7	semi-selective
CHEMBL3827171_2095358	OC[C@@H]1CCCN1c2ncnc3sc(Nc4cccc(Br)c4)nc23	6.28	6.82	semi-selective
CHEMBL3314877_1781602	CNC(=O)c1cnc(NC(=O)Nc2ccccc2)n3nc(nc13)c4occc4	5.975	7.03	semi-selective
CHEMBL3765399_2068978	Nc1nc(C(=O)NCc2ccnc3ccccc23)c4cccc(F)c4n1	5	6.03	semi-selective
CHEMBL3800301_2083669	COc1ccccc1n2cc3nc(CCCc4ccccc4)nc(N)c3n2	7.31	6.19	semi-selective
CHEMBL3799771_2083670	Nc1nc(CCCc2ccccc2)nc3cn(nc13)c4ccccc4O	7.77	6.62	semi-selective
CHEMBL3800587_2083692	COc1cccc(Cn2cc3nc(nc(N)c3n2)c4oc(C)cc4)c1	6.92	8.28	semi-selective
CHEMBL3798754_2083690	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4)cc3n2	6.87	8.04	semi-selective
CHEMBL3798383_2083689	Nc1nc(nc2cn(Cc3ccccc3O)nc12)c4occc4	6.62	7.77	semi-selective
CHEMBL3798766_2083688	COc1ccccc1Cn2cc3nc(nc(N)c3n2)c4occc4	7.01	8.27	semi-selective
CHEMBL3800218_2083680	Nc1nc(nc2cn(nc12)c3ccccc3O)c4cccs4	6.8	6.39	semi-selective
CHEMBL3763215_2068725	Cc1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)c1	6.95	8.08	semi-selective
CHEMBL3763234_2068966	Nc1nc(C(=O)NCCc2ccccn2)c3cccc(F)c3n1	6.22	7.85	semi-selective
CHEMBL3764249_2068967	Nc1nc(C(=O)NCCc2ccccc2)c3cccc(F)c3n1	6.25	6.8	semi-selective
CHEMBL3763668_2068969	C[C@H](NC(=O)c1nc(N)nc2c(F)cccc12)c3cccc4cccnc34	6.28	6.9	semi-selective
CHEMBL371131_327904	Cc1ccc2c(O)c(cnc2n1)C(=O)NCCc3ccccc3	6.14	6.82	semi-selective
CHEMBL3764397_2068974	Nc1nc(C(=O)NCc2cccc3[nH]cnc23)c4cccc(F)c4n1	6.55	7.6	semi-selective
CHEMBL3799249_2083675	Nc1nc(nc2cn(nc12)c3ccccc3O)c4occc4	6.43	7.05	semi-selective
CHEMBL2180937_1441757	Cn1cc2c(nc(NCc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	5.91	6.61	semi-selective
CHEMBL2180936_1441756	Cn1cc2c(nc(NCc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.09	7.06	semi-selective
CHEMBL2180935_1441755	Cn1cc2c(nc(NCc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.49	7.12	semi-selective
CHEMBL2180934_1441754	COc1ccc(CNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	6.36	6.75	semi-selective
CHEMBL2180933_1441753	Cc1ccc(CNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	6.27	6.93	semi-selective
CHEMBL2180932_1441752	C[C@@H](Nc1nc2nn(C)cc2c3nc(nn13)c4occc4)c5ccccc5	6.03	7.42	semi-selective
CHEMBL2180931_1441751	C[C@H](Nc1nc2nn(C)cc2c3nc(nn13)c4occc4)c5ccccc5	6.47	7.26	semi-selective
CHEMBL2180930_1441750	Cn1cc2c(nc(NCc3ccccc3)n4nc(nc24)c5occc5)n1	6.19	6.565	semi-selective
CHEMBL2181163_1441985	Cn1cc2c(nc(NC3CCCCCCC3)n4nc(nc24)c5occc5)n1	6.32	6.55	semi-selective
CHEMBL2181162_1441984	Cn1cc2c(nc(NC3CCCCCC3)n4nc(nc24)c5occc5)n1	6.65	6.47	semi-selective
CHEMBL2382434_1561853	O=C(CCCc1ccccc1)NC2=Nc3ccccc3C(=O)S2	5.6	7.4	semi-selective
CHEMBL2380385_1559783	O=C(CCc1ccccc1)NC2=Nc3ccccc3C(=O)S2	5.98	7.09	semi-selective
CHEMBL2391832_1565408	O=C(Nc1nc(c2ccccc2)c(s1)C(=O)c3cccnc3)c4occc4	6.75	6.26	semi-selective
CHEMBL2181155_1441977	CCCCCCC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.58	6.15	semi-selective
CHEMBL2181154_1441976	CCCCCC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.61	6.35	semi-selective
CHEMBL2181153_1441975	CCCCCNc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.32	6.78	semi-selective
CHEMBL2181148_1441970	CCNc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.22	6.68	semi-selective
CHEMBL1834698_1178745	Clc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2	6.66	4.71	semi-selective
CHEMBL1834699_1178746	COc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2	6.08	4.6	semi-selective
CHEMBL1834700_1178747	O=C(Cc1ccccc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6ccccc6	6.72	6.21	semi-selective
CHEMBL1834701_1178748	Fc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)Cc6ccccc6)n3n2	6.64	6.24	semi-selective
CHEMBL1927429_1268385	CC(C)(C)OC(=O)NCCCCCNc1nc(N)n2nc(nc2n1)c3occc3	6.02	7.35	semi-selective
CHEMBL2322917_1517070	Nc1nc(nc2cn(nc12)c3ccccc3)c4ccccc4	7.13	6.49	semi-selective
CHEMBL2377224_1559069	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4oc(cc4)C#N	5.5	6.52	semi-selective
CHEMBL2377223_1559068	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4oc(cc4)C5CC5	6.07	6.58	semi-selective
CHEMBL2377101_1558945	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccnc4	5.85	6.67	semi-selective
CHEMBL2377108_1558952	Cc1oc(cc1)c2nc(N)c3cc(CCc4ccccc4)sc3n2	5.56	6.69	semi-selective
CHEMBL1834697_1178744	Fc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2	6.4	5.39	semi-selective
CHEMBL2151129_1421793	Cc1ccc(cc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.89	6.52	semi-selective
CHEMBL2151131_1421795	COc1ccccc1C(=O)Nc2nc(n[nH]2)c3ccccc3	6.3	6.7	semi-selective
CHEMBL2377104_1558948	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ncccn4	6.21	7.77	semi-selective
CHEMBL2377230_1559075	Cc1csc(n1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	5.83	7.79	semi-selective
CHEMBL2377231_1559076	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4nc(C)cs4	6.73	7.88	semi-selective
CHEMBL2377226_1559071	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4oc(cc4)C(F)F	6.29	7.88	semi-selective
CHEMBL2069325_1361200	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCCc4ccccc4)n5nc(nc25)c6occc6)n1	6.74	5.74	semi-selective
CHEMBL2071045_1361201	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCCCc4ccccc4)n5nc(nc25)c6occc6)n1	6.95	5.79	semi-selective
CHEMBL2153627_1424317	CN1C(=O)N(C)c2nc3N(CC4CC4)CCCn3c2C1=O	5.15	6.38	semi-selective
CHEMBL2153626_1424316	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)C4CCC4	4.99	6.07	semi-selective
CHEMBL2070891_1361045	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(cc4)C#N)CC3)n5nc(nc25)c6occc6)n1	6.78	5.65	semi-selective
CHEMBL2377112_1558956	CC(c1ccccc1)c2cc3c(N)nc(nc3s2)c4oc(C)cc4	6.36	7.4	semi-selective
CHEMBL2391837_1565413	CN(C)c1nc(N)nc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4	6.27	6.75	semi-selective
CHEMBL2391840_1565416	COc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(s2)C(=O)c4ccccn4	6.16	6.89	semi-selective
CHEMBL2391831_1565407	O=C(Nc1nc(c2ccccc2)c(s1)C(=O)c3ccccn3)c4occc4	6.39	7.13	semi-selective
CHEMBL2391834_1565410	O=C(Nc1nc(c2ccccc2)c(s1)c3ccncc3)c4occc4	9.24	8.18	semi-selective
CHEMBL2398486_1569008	CC(=O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3	6.71	7.92	semi-selective
CHEMBL2382425_1561844	O=C(CCCc1ccccc1)NC2=Nc3sccc3C(=O)S2	6.44	7.08	semi-selective
CHEMBL2380383_1559781	Clc1ccc(CN2CCN(CC2)C(=O)c3ccc(cc3)C(=O)NC4=Nc5ccccc5C(=O)S4)cc1	5.36	7.35	semi-selective
CHEMBL2382439_1561858	COc1cccc(\C=C\CC(=O)NC2=Nc3ccccc3C(=O)S2)c1	6.3	7.04	semi-selective
CHEMBL2382438_1561857	O=C(C\C=C\c1ccccc1)NC2=Nc3ccccc3C(=O)S2	6.09	6.93	semi-selective
CHEMBL2377090_1558934	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccc(c4)C#N	6.65	7.94	semi-selective
CHEMBL2377109_1558953	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4oc(C)cc4	6.91	7.96	semi-selective
CHEMBL2377229_1559074	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ocnc4	6.98	8.05	semi-selective
CHEMBL2377091_1558935	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4cccc(c4)C#N	6.89	8.21	semi-selective
CHEMBL2377228_1559073	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4occn4	6.51	8.33	semi-selective
CHEMBL2377103_1558947	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cnccn4	7.04	8.62	semi-selective
CHEMBL2377092_1558936	Nc1nc(nc2sc(Cc3ccccc3Cl)cc12)c4cccc(c4)C#N	7.61	8.85	semi-selective
CHEMBL2377237_1559082	Cc1oc(cc1)c2nc(N)c3ccsc3n2	6.31	6.96	semi-selective
CHEMBL2377234_1559079	CC(c1ccccc1)c2cc3c(N)nc(nc3s2)c4nc(C)cs4	5.85	7	semi-selective
CHEMBL2377102_1558946	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ccncc4	6.09	7.17	semi-selective
CHEMBL2377238_1559083	Cc1oc(cc1)c2nc(N)c3cc(sc3n2)c4ccccc4	6.28	7.17	semi-selective
CHEMBL261526_430406	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4cccnc4	6.28	6.51	semi-selective
CHEMBL258589_428438	FC(F)(F)c1nc(C(=O)c2ccsc2)c3sccc3n1	5.38	7.25	semi-selective
CHEMBL406932_428437	FC(F)(F)c1nc(C(=O)c2cccs2)c3sccc3n1	6.37	7.96	semi-selective
CHEMBL411922_428476	FC(F)(F)c1nc(C(=O)c2ccc[nH]2)c3sccc3n1	5.46	6.93	semi-selective
CHEMBL405027_428481	FC(F)(F)c1nc(C(=O)c2ccncc2)c3sccc3n1	4.84	5.86	semi-selective
CHEMBL264699_428480	FC(F)(F)c1nc(C(=O)c2cccnc2)c3sccc3n1	5.35	6.36	semi-selective
CHEMBL405901_430033	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cn[nH]c3	6.75	6.31	semi-selective
CHEMBL259130_430078	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.45	6.52	semi-selective
CHEMBL260763_430130	CCCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.38	6.61	semi-selective
CHEMBL261554_430316	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cc(on4)c5ccc(Cl)cc5)c3	6.7	6.11	semi-selective
CHEMBL516948_495630	CC(C)CNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.89	7.05	semi-selective
CHEMBL407326_428382	CCc1nc(C(=O)c2cccs2)c3sccc3n1	6.4	7.8	semi-selective
CHEMBL259283_428387	Cc1nc(C(=O)c2cccs2)c3sccc3n1	6.31	7.54	semi-selective
CHEMBL260758_428386	FC(F)(F)c1nc(C(=O)c2nccs2)c3sccc3n1	5.26	6.48	semi-selective
CHEMBL408703_428385	Cc1oc(cc1)C(=O)c2nc(nc3ccsc23)C(F)(F)F	6.53	7.66	semi-selective
CHEMBL409547_428434	FC(F)(F)c1nc(C(=O)c2cocc2)c3sccc3n1	6.5	7.52	semi-selective
CHEMBL405028_428483	FC(F)(F)c1nc(C(=O)c2ccccc2)c3sccc3n1	5.87	7.04	semi-selective
CHEMBL411686_427940	O[C@@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F	5.91	6.91	semi-selective
CHEMBL406048_427486	OC[C@H]1CCCN1c2nc(c3nccs3)c4sccc4n2	6.6	8.44	semi-selective
CHEMBL258686_430164	CCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.24	6.9	semi-selective
CHEMBL260490_430195	CCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.46	6.64	semi-selective
CHEMBL264433_428333	O=C(c1cccs1)c2nc(NCc3ccccc3)nc4ccsc24	5.76	7.6	semi-selective
CHEMBL264436_428338	CN(C)c1nc(C(=O)c2cccs2)c3sccc3n1	5.84	7.31	semi-selective
CHEMBL405479_427805	OCCNc1nc(c2cccs2)c3sccc3n1	6.4	6.76	semi-selective
CHEMBL265696_427807	CN(C)c1nc(c2cccs2)c3sccc3n1	5.71	7.26	semi-selective
CHEMBL407327_427810	CCNc1nc(c2cccs2)c3sccc3n1	6.09	6.81	semi-selective
CHEMBL406049_427488	CC(C)(C)c1nc(c2nccs2)c3sccc3n1	6.62	8.51	semi-selective
CHEMBL260719_427487	C1CC1c2nc(c3nccs3)c4sccc4n2	6.59	8.48	semi-selective
CHEMBL260773_427540	Clc1nc(c2nccs2)c3sccc3n1	6.21	7.7	semi-selective
CHEMBL406483_427544	CN(C)c1nc(c2cnccn2)c3sccc3n1	6	7.09	semi-selective
CHEMBL259952_427543	CN(C)c1nc(c2ccc(C)cn2)c3sccc3n1	5.9	7.72	semi-selective
CHEMBL259953_427545	CN(C)c1nc(c2ccccn2)c3sccc3n1	5.8	7.59	semi-selective
CHEMBL406314_427598	CN(C)c1nc(c2nccn2C)c3sccc3n1	5.96	7.85	semi-selective
CHEMBL408146_427597	CN(C)c1nc(c2ncc[nH]2)c3sccc3n1	5.24	6.52	semi-selective
CHEMBL259442_427602	CN(C)c1nc(c2nc(C)c(C)s2)c3sccc3n1	6.6	8.18	semi-selective
CHEMBL405868_433165	OCCNc1nc2ccccc2n3nc(nc13)c4occc4	8.5	7.2	semi-selective
CHEMBL410264_433410	C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5occc5	7.48	6.31	semi-selective
CHEMBL262332_431354	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5)cc3	6.3	6.97	semi-selective
CHEMBL258900_427654	OCCNc1nc(c2occc2)c3sccc3n1	6.06	6.69	semi-selective
CHEMBL405567_427658	CN(C)c1nc(c2occc2)c3sccc3n1	5.66	7.22	semi-selective
CHEMBL260667_427701	CCNc1nc(c2occc2)c3sccc3n1	6.43	7.24	semi-selective
CHEMBL259445_427700	CNc1nc(c2occc2)c3sccc3n1	6.25	7.4	semi-selective
CHEMBL406298_427425	Nc1nc(c2occc2)c3sccc3n1	6.32	7.85	semi-selective
CHEMBL259337_427755	CCc1nc(c2ccccn2)c3sccc3n1	6.04	7.89	semi-selective
CHEMBL403704_427753	CCc1nc(c2ncc[nH]2)c3sccc3n1	5.26	6.85	semi-selective
CHEMBL481817_473912	COC[C@H]1CCCN1c2cc(NC(=O)NC(C)C)nc(n2)n3nc(C)cc3C	5.89	7.37	semi-selective
CHEMBL402817_427062	CCc1nc(c2cccs2)c3sccc3n1	5.83	7.16	semi-selective
CHEMBL258836_427422	Cc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	5.56	6.99	semi-selective
CHEMBL409152_427423	CN(C)c1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.13	7.64	semi-selective
CHEMBL411473_427464	CSc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.26	7.89	semi-selective
CHEMBL410033_427467	COc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.27	8.1	semi-selective
CHEMBL258960_427466	Nc1nc(c2cncs2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.08	7.25	semi-selective
CHEMBL411034_427522	Nc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4Cl)c3n1	7.59	9	semi-selective
CHEMBL264432_427521	Cc1ccc(CNC(=O)n2cnc3c(nc(N)nc23)c4occc4)cc1	7.12	9	semi-selective
CHEMBL259049_427524	Cc1cccc(CNC(=O)n2cnc3c(nc(N)nc23)c4occc4)c1	7.59	9	semi-selective
CHEMBL429144_427577	Nc1nc(c2occc2)c3ncn(C(=O)NCc4ccc(F)cc4)c3n1	7.16	9	semi-selective
CHEMBL259832_427580	Nc1nc(c2occc2)c3ncn(C(=O)NCc4occc4)c3n1	6.77	8.735	semi-selective
CHEMBL409915_427579	Nc1nc(c2occc2)c3ncn(C(=O)NCc4cccs4)c3n1	7.55	9	semi-selective
CHEMBL410679_427583	C[C@@H](NC(=O)n1cnc2c(nc(N)nc12)c3occc3)c4ccccc4	5.73	7.59	semi-selective
CHEMBL259111_427657	Nc1nc(c2nccs2)c3sccc3n1	6.17	7.46	semi-selective
CHEMBL409879_427640	Nc1nc(c2occc2)c3ncn(C(=O)Nc4ccccc4)c3n1	5.31	6.69	semi-selective
CHEMBL2180939_1441759	Cn1cc2c(nc(NCc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	4.76	6.23	semi-selective
CHEMBL410445_427740	Nc1nc(c2occc2)c3ncn(Cc4ccc(cc4)[N+](=O)[O-])c3n1	5.24	6.43	semi-selective
CHEMBL260790_427739	Nc1nc(c2occc2)c3ncn(Cc4cccc(c4)[N+](=O)[O-])c3n1	5.41	7.07	semi-selective
CHEMBL260721_427787	COC(=O)c1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1	5.71	7.35	semi-selective
CHEMBL404447_427044	Nc1nc(c2occc2)c3nc[nH]c3n1	5.31	6.58	semi-selective
CHEMBL402606_427097	Nc1nc(c2cnn(Cc3ccccc3F)c2n1)n4ccnn4	5.7	7.15	semi-selective
CHEMBL402389_427096	Nc1nc(c2nccs2)c3cnn(Cc4ccccc4F)c3n1	6.3	7.77	semi-selective
CHEMBL270761_441304	CN1CCN(CC(=O)Nc2cc(nc(n2)n3nc(C)cc3C)c4nccs4)CC1	5.77	7.57	semi-selective
CHEMBL270715_441347	CN1CCN(CC(=O)Nc2cc(nc(n2)n3cccn3)n4cccn4)CC1	5.38	6.88	semi-selective
CHEMBL270136_441389	CN1CCN(CC(=O)Nc2cc(nc(n2)c3cccs3)c4ccccn4)CC1	6.41	7.62	semi-selective
CHEMBL272669_441395	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)c4nccs4)CC1	6.14	7.29	semi-selective
CHEMBL270467_440098	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	6.07	7.92	semi-selective
CHEMBL272825_441469	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nccc4C)CC1	6.41	7.85	semi-selective
CHEMBL255911_424879	O=C(COc1cccc(c1)C#N)Nc2cc(nc(n2)c3ccccn3)c4nccs4	7.06	8.75	semi-selective
CHEMBL255699_424875	Fc1cccc(OCC(=O)Nc2cc(nc(n2)c3ccccn3)c4nccs4)c1	6.75	8.44	semi-selective
CHEMBL404744_424867	Cc1oc(cc1)c2nc(NC(=O)COc3ccc(C)cc3)cc(n2)c4nccs4	5.68	7.44	semi-selective
CHEMBL404864_424905	Cc1oc(cc1)c2nc(NC(=O)COc3nc(C)cc(C)n3)cc(n2)n4nc(C)cc4C	7.02	8.43	semi-selective
CHEMBL564473_554719	COCc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)n1	7.38	8.77	semi-selective
CHEMBL404739_424859	Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3F)cc(n2)c4nccs4	6.19	8.13	semi-selective
CHEMBL399529_418970	Nc1cc(nc(n1)c2occc2)n3cccn3	7.25	8.54	semi-selective
CHEMBL551177_565192	Nc1nc(NC(=O)c2cccnc2)c(c(n1)c3occc3)[N+](=O)[O-]	5.45	6.66	semi-selective
CHEMBL429761_440433	CN(C)C[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.26	7.96	semi-selective
CHEMBL259038_440471	CCN[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.57	8.42	semi-selective
CHEMBL409230_440475	CC(C)O[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	5.64	7.07	semi-selective
CHEMBL431770_122252	CCN1C(=O)N(CC)c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2C1=O	5.73111111111111	7.50285714285714	semi-selective
CHEMBL409934_441867	CN1CCN(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4cccn4)CC1	6.03	7.27	semi-selective
CHEMBL271377_441912	CN1CCN(CC(=O)Nc2cc(nc(n2)c3nccs3)n4cccn4)CC1	6.07	7.77	semi-selective
CHEMBL252345_419353	O=C(CN1CCOCC1)Nc2cc(nc(n2)c3occc3)n4cccn4	7.2	8.8	semi-selective
CHEMBL251975_418969	CN1CCN(CC(=O)Nc2cc(nc(n2)c3occc3)n4cccn4)CC1	6.57333333333333	8.55333333333333	semi-selective
CHEMBL388458_387825	COc1cccc(c1)n2cc3c4ccccc4nc(N)c3n2	7.5	6.31	semi-selective
CHEMBL105913_173984	COc1ccc(cc1)n2cc3c4ccccc4nc(N)c3n2	7.4	5.98	semi-selective
CHEMBL106346_173879	Cc1ccc(cc1)n2cc3c4ccccc4nc(N)c3n2	7.35	6.48	semi-selective
CHEMBL107446_173806	Cc1cccc(c1)n2cc3c4ccccc4nc(N)c3n2	7.68	6.64	semi-selective
CHEMBL242424_387829	Cc1cccc(c1)n2cc3c4ccccc4nc(NC(=O)c5ccccc5)c3n2	7.24	5.555	semi-selective
CHEMBL235719_402820	COc1ccc(NC(=O)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5)cc1	6.34	6.58	semi-selective
CHEMBL235718_402819	O=C(NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccccc4)Nc5ccccc5	7.04	6.34	semi-selective
CHEMBL398787_402818	O=C(N(C(=O)c1ccccc1)C2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5)c6ccccc6	6.93	5.32	semi-selective
CHEMBL235294_402809	O=C(NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccccc4)c5ccccc5	6.69	5.99	semi-selective
CHEMBL394064_402805	NC1=Nc2ccc(Cl)cc2N3N1N=C(C3=O)c4ccccc4	7.1	8.33	semi-selective
CHEMBL235075_402803	COc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4N=C3N	7.05	8.05	semi-selective
CHEMBL397821_402799	NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccc(Cl)cc4	6.98	6.31	semi-selective
CHEMBL1760885_1138162	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(C3)S(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	6.66	6.22	semi-selective
CHEMBL3314876_1781601	CCOC(=O)c1cnc(N)n2nc(nc12)c3occc3	6.73	8.48	semi-selective
CHEMBL1672626_1070028	O=C(Nc1cnc(c2ccncn2)c(n1)c3occc3)C4CC4	5.65	6.96	semi-selective
CHEMBL3314879_1781604	CNC(=O)c1cnc(NC(=O)Cc2ccccc2)n3nc(nc13)c4occc4	6.53	7.91	semi-selective
CHEMBL3314880_1781605	O=C(Nc1ccccc1)Nc2ncc(C(=O)NCCc3ccccc3)c4nc(nn24)c5occc5	6.44	6.7	semi-selective
CHEMBL3314882_1781607	O=C(Cc1ccccc1)Nc2ncc(C(=O)NCCc3ccccc3)c4nc(nn24)c5occc5	6.5	7.55	semi-selective
CHEMBL3314883_1781608	CCOC(=O)c1cnc(NC(=O)Nc2ccccc2)n3nc(nc13)c4occc4	6.49	8.32	semi-selective
CHEMBL3314884_1781609	CCOC(=C)c1cnc(NC(=O)NC2CCCCC2)n3nc(nc13)c4occc4	4.9	6.74	semi-selective
CHEMBL3314887_1781612	CCOC(=O)c1cnc(NC)n2nc(nc12)c3occc3	6.01	6.98	semi-selective
CHEMBL3314889_1781614	CCCCCNc1ncc(C(=O)OCC)c2nc(nn12)c3occc3	6.21	7.3	semi-selective
CHEMBL3314891_1781616	CCCCC(CC)CNc1ncc(C(=O)OCC)c2nc(nn12)c3occc3	5.94	6.67	semi-selective
CHEMBL3314894_1781619	CCOC(=O)c1cnc(NCC2CCCCC2)n3nc(nc13)c4occc4	6.2	7.21	semi-selective
CHEMBL3317568_1782205	Nc1nc(Cc2cccc(O)c2)nc3cn(nc13)c4ccccc4	6.51	6.28	semi-selective
CHEMBL3317574_1782211	Nc1nc(CCCc2ccccc2)nc3cn(nc13)c4ccccc4	8.28	7.26	semi-selective
CHEMBL3317555_1782191	Nc1ncnc2cn(nc12)c3ccccc3	7.1	6.39	semi-selective
CHEMBL3317560_1782196	COc1ccccc1Cc2nc(N)c3nn(cc3n2)c4ccccc4	6.43	6.67	semi-selective
CHEMBL3217865_1724239	Nc1nc(nc2sc(CN3CCSCC3)cc12)c4cccc(c4)C#N	6.01	7.29	semi-selective
CHEMBL3217863_1724237	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4cccc(c4)C#N	5.53	7.26	semi-selective
CHEMBL3222048_1728464	CCN(CC)Cc1cc2c(N)nc(nc2s1)c3occc3	5.67	7.26	semi-selective
CHEMBL3222110_1728527	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4cccc(c4)C#N	6.34	7.19	semi-selective
CHEMBL3217872_1724246	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4ccc(cc4)C#N	5.63	7.1	semi-selective
CHEMBL3222108_1728525	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4cccc(c4)C#N	5.68	7.08	semi-selective
CHEMBL3217882_1724256	COc1cccc(c1)c2nc(N)c3cc(CN4CCCC(F)(F)C4)sc3n2	5.74	7.01	semi-selective
CHEMBL3222074_1728490	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4oc(cc4)C5CC5	6.48	6.96	semi-selective
CHEMBL3217866_1724240	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4cccc(c4)C#N	6.68	7.88	semi-selective
CHEMBL3222086_1728503	Nc1nc(nc2sc(CN3CCC(F)(F)C3)cc12)c4oc(Cl)cc4	6.61	7.8	semi-selective
CHEMBL3222059_1728475	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4occc4	6.13	7.71	semi-selective
CHEMBL3222080_1728496	Nc1nc(nc2sc(CN3CCCC3)cc12)c4oc(Cl)cc4	6.15	7.65	semi-selective
CHEMBL3222087_1728504	Nc1nc(nc2sc(CN3CCCC3)cc12)c4oc(Br)cc4	6.15	7.65	semi-selective
CHEMBL3222052_1728468	Cc1oc(cc1)c2nc(N)c3cc(CN4CCCC4)sc3n2	6.21	7.58	semi-selective
CHEMBL3222054_1728470	Nc1nc(nc2sc(CN3CCCCCC3)cc12)c4occc4	5.93	7.56	semi-selective
CHEMBL3317577_1782214	COc1ccc(CCCc2nc(N)c3nn(cc3n2)c4ccccc4)cc1	7.8	6.1	semi-selective
CHEMBL3317580_1782217	Nc1nc(CCCc2ccc(O)cc2)nc3cn(nc13)c4ccccc4	7.75	6.14	semi-selective
CHEMBL3314873_1781597	CNC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n3nc(nc13)c4occc4	6.37	7.59	semi-selective
CHEMBL3314874_1781598	COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c4nc(nn24)c5occc5)cc1OC	6.42	7.19	semi-selective
CHEMBL3222049_1728465	Nc1nc(nc2sc(CNC3CC3)cc12)c4occc4	5.72	7.44	semi-selective
CHEMBL3222109_1728526	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccc(c4)C#N	6	7.44	semi-selective
CHEMBL3217864_1724238	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4cccc(c4)C#N	6.08	7.41	semi-selective
CHEMBL3222077_1728493	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4oc(cc4)C(F)F	5.78	7.38	semi-selective
CHEMBL3222079_1728495	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4oc(cc4)C(F)F	5.68	7.37	semi-selective
CHEMBL3222082_1728498	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(Cl)cc4	6.19	7.34	semi-selective
CHEMBL3222060_1728476	Nc1nc(nc2sc(CN3CCC(F)(F)CC3)cc12)c4occc4	5.65	7.31	semi-selective
CHEMBL3222062_1728478	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4occc4	7	8.28	semi-selective
CHEMBL3222058_1728474	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4occc4	6.82	8.19	semi-selective
CHEMBL3222061_1728477	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4occc4	6.54	8.18	semi-selective
CHEMBL3222066_1728482	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4occc4	6.54	8.14	semi-selective
CHEMBL3217800_1728500	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4oc(Cl)cc4	6.73	8.04	semi-selective
CHEMBL3222065_1728481	Nc1nc(nc2sc(CN3CCSCC3)cc12)c4occc4	6.43	8.04	semi-selective
CHEMBL3222085_1728502	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4oc(Cl)cc4	6.11	8	semi-selective
CHEMBL3222084_1728501	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4oc(Cl)cc4	6.72	7.96	semi-selective
CHEMBL3121727_1621051	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCCn4ccnc4)cc3	9.05	10.38	semi-selective
CHEMBL2419143_1577921	CCN1C(=S)SC(=C1\N=C\c2ccc(Cl)cc2)C#N	7.7	8.84	semi-selective
CHEMBL3087714_1605194	Cc1ccc(NC(=O)Nc2ncnc3c2nc(c4occc4)n3C)cc1	6.12	6.98	semi-selective
CHEMBL3121728_1621052	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCCN4CCN(Cc5ccccc5Cl)CC4)cc3	8.73	9.92	semi-selective
CHEMBL3093328_1607708	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)c4ccc(F)cc4	4.78	5.83	semi-selective
CHEMBL3093321_1607701	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)C4CCCCC4	5.63	6.51	semi-selective
CHEMBL3091482_1607700	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)C4CCC4	6.06	6.64	semi-selective
CHEMBL3093317_1607696	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCc4ccc(O)cc4)CCCn23	5.08	6.46	semi-selective
CHEMBL3087713_1605193	Cn1c(nc2c(NC(=O)Nc3ccccc3)ncnc12)c4occc4	6.31	7.24	semi-selective
CHEMBL3087712_1605192	Cc1ccc(COc2ccc(CC(=O)Nc3ncnc4c3nc(c5occc5)n4C)cc2)cc1	6.04	7.05	semi-selective
CHEMBL3087711_1605191	Cn1c(nc2c(NC(=O)Cc3ccc(OCc4ccccc4)cc3)ncnc12)c5occc5	6.36	7.3	semi-selective
CHEMBL3087710_1605190	Cn1c(nc2c(NC(=O)C(c3ccccc3)c4ccccc4)ncnc12)c5occc5	5.52	7.23	semi-selective
CHEMBL3087708_1605188	Cn1c(nc2c(NC(=O)Cc3ccccc3)ncnc12)c4occc4	6.23	6.96	semi-selective
CHEMBL2413249_1574472	Cn1cc2c(nc(NNC(=S)Nc3ccc(C4C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)n7nc(nc27)c8occc8)n1	5.02	6.03	semi-selective
CHEMBL2419142_1577920	CCCN1C(=S)SC(=C1\N=C\c2ccc(Cl)cc2)C#N	8.64	7.26	semi-selective
CHEMBL123462_201586	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(cc4)N(C)C	5.88	7.31	semi-selective
CHEMBL81863_127631	Cc1[nH]c2nc(nc(NCc3ccncc3)c2c1C)c4ccccc4	6.88	6.09	semi-selective
CHEMBL78595_128148	Cc1[nH]c2nc(nc(N[C@@H]3CC[C@@H](O)CC3)c2c1C)c4ccccc4	7.6	6.12	semi-selective
CHEMBL278996_28174	Nc1nc2c(cnn2CCCc3ccc4OC(Oc4c3)(C(=O)O)C(=O)O)c5nc(nn15)c6occc6	5.025	6.92	semi-selective
CHEMBL22355_28136	Nc1nc2c(cnn2CCCc3ccc4O[C@H](Oc4c3)C(=O)O)c5nc(nn15)c6occc6	5.44	7.23	semi-selective
CHEMBL22974_29169	Nc1nc2c(cnn2CCCc3cc4OCOc4cc3S(=O)(=O)O)c5nc(nn15)c6occc6	5.19	7.13	semi-selective
CHEMBL183_365442	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)C3CCCC3	8.58064516129032	6.65	semi-selective
CHEMBL3222083_1728499	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4oc(Cl)cc4	5.97	7.44	semi-selective
CHEMBL3222104_1728521	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccc(F)c4	6.21	6.96	semi-selective
CHEMBL3222105_1728522	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccc(Cl)c4	6.1	6.92	semi-selective
CHEMBL3222099_1728516	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccs4	5.99	6.9	semi-selective
CHEMBL3222097_1728514	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4ccon4	6.3	6.89	semi-selective
CHEMBL3222047_1728463	CN(C)Cc1cc2c(N)nc(nc2s1)c3occc3	5.45	6.85	semi-selective
CHEMBL3217868_1724242	C[C@@H]1CN(Cc2cc3c(N)nc(nc3s2)c4cccc(c4)C#N)C[C@H](C)O1	5.97	6.82	semi-selective
CHEMBL3222050_1728466	Nc1nc(nc2sc(CNC3CCCCC3)cc12)c4occc4	5.61	6.77	semi-selective
CHEMBL3217871_1724245	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4ccc(cc4)C#N	5.79	6.75	semi-selective
CHEMBL3222057_1728473	Cc1oc(cc1)c2nc(N)c3cc(CN4CCc5ccccc5C4)sc3n2	5.48	6.7	semi-selective
CHEMBL3222064_1728480	Nc1nc(nc2sc(CN3CCC(=O)CC3)cc12)c4occc4	5.57	6.64	semi-selective
CHEMBL3222100_1728517	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4cocn4	5.41	6.62	semi-selective
CHEMBL3222092_1728509	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4occn4	5.53	6.62	semi-selective
CHEMBL3222101_1728518	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4cocn4	5.53	6.62	semi-selective
CHEMBL3222093_1728510	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4nccs4	5.56	6.6	semi-selective
CHEMBL410498_428439	FC(F)(F)c1nc(C(=O)c2occc2)c3sccc3n1	6.33	7.48	semi-selective
CHEMBL491317_457923	CNc1ncc2N(Cc3c(F)cccc3F)C(=O)N(c4cccc(OC)c4)c2n1	5.96	7.64	semi-selective
CHEMBL3222076_1728492	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4oc(cc4)C(F)F	6.14	7.54	semi-selective
CHEMBL3222053_1728469	Cc1oc(cc1)c2nc(N)c3cc(CN4CCCCC4)sc3n2	6.22	7.54	semi-selective
CHEMBL3222055_1728471	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4occc4	5.78	7.54	semi-selective
CHEMBL3222088_1728505	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(Br)cc4	6.14	7.52	semi-selective
CHEMBL3222075_1728491	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(cc4)C(F)F	5.57	7.51	semi-selective
CHEMBL3222056_1728472	Cc1oc(cc1)c2nc(N)c3cc(CN4CCOCC4)sc3n2	5.98	7.48	semi-selective
CHEMBL3222081_1728497	Nc1nc(nc2sc(CN3CCCCCC3)cc12)c4oc(Cl)cc4	5.85	7.48	semi-selective
CHEMBL3222063_1728479	Nc1nc(nc2sc(CN3CCC(O)CC3)cc12)c4occc4	5.4	6.52	semi-selective
CHEMBL3217880_1724254	COc1cccc(c1)c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2	5.49	6.52	semi-selective
CHEMBL3217870_1724244	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4ccc(cc4)C#N	5.07	6.41	semi-selective
CHEMBL3222078_1728494	Nc1nc(nc2sc(CN3CCC(F)(F)CC3)cc12)c4oc(cc4)C(F)F	4.75	6.22	semi-selective
CHEMBL302765_102981	CCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)n1	5.93	6.85	semi-selective
CHEMBL423542_230755	Nc1nc2nn(CCCc3ccccc3)cc2c4nc(nn14)c5occc5	8.52	9.78333333333333	semi-selective
CHEMBL139182_231250	COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.6	6.33	semi-selective
CHEMBL342906_231248	Clc1cccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)c1	5.82	6.7	semi-selective
CHEMBL409112_441473	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4cccn4)CC1	6.07	6.87	semi-selective
CHEMBL1277845_713826	Cc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	7.36	6.3	semi-selective
CHEMBL138332_230757	CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	7.52	5.91	semi-selective
CHEMBL1935764_1273246	COc1ccc(NC(=O)Nc2nc3cn(C)nc3c4nc(nn24)c5occc5)cc1	6.04	6.65	semi-selective
CHEMBL1927444_1268401	NCC1CCC(CNc2nc(N)n3nc(nc3n2)c4occc4)CC1	5.87	7.77	semi-selective
CHEMBL1927446_1268403	NCCCCCNc1nc(N)n2nc(nc2n1)c3occc3	5.53	7.05	semi-selective
CHEMBL1927447_1268404	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)C(c5ccccc5)c6ccccc6	5.13	7.03	semi-selective
CHEMBL1927631_1268589	Nc1nc(O)nc2nc(nn12)c3occc3	5.51	6.7	semi-selective
CHEMBL1927632_1268590	Nc1nc(N)n2nc(nc2n1)c3occc3	5.85	6.8	semi-selective
CHEMBL1927634_1268592	Nc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4	5.75	7.36	semi-selective
CHEMBL1990267_1311558	COc1cccc2C=C(C(=O)N)C(=N)Oc12	6.4	7.1	semi-selective
CHEMBL2042077_1348505	COCCNC(=O)C1=Cc2cccc(OC)c2OC1=N	5.2	6.3	semi-selective
CHEMBL1935748_1273230	CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc4c2c1)c5occc5	6.13	6.7	semi-selective
CHEMBL1955923_1281439	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)C3=CC(=O)NN3C	6.85	6.02	semi-selective
CHEMBL1927427_1268383	CC(C)(C)OC(=O)NCC1CCC(CNc2nc(N)n3nc(nc3n2)c4occc4)CC1	5.41	7.16	semi-selective
CHEMBL1927428_1268384	CC(C)(C)OC(=O)NCCCNc1nc(N)n2nc(nc2n1)c3occc3	6.46	7.41	semi-selective
CHEMBL1672614_1070016	CC(C)C(=O)Nc1cnc(c2ccncc2)c(n1)c3occc3	7.75	6.71	semi-selective
CHEMBL1760895_1138172	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](CC3)NC(=O)c4cccc(c4)C(F)(F)F)sc12	8.16	6.33	semi-selective
CHEMBL1760887_1138164	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@H]3CCN(C3)C(=O)c4cccc(c4)C(F)(F)F)sc12	6.92	6.15	semi-selective
CHEMBL1927430_1268386	CC(C)(C)OC(=O)NCCOCCOCCNc1nc(N)n2nc(nc2n1)c3occc3	5.8	7.75	semi-selective
CHEMBL188897_312337	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccccc5)CC4	6.01	7.69	semi-selective
CHEMBL368488_296672	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5cccc(Cl)c5)CC4	5.82	7.29	semi-selective
CHEMBL1927431_1268387	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccc(F)cc5)CC4	6.18	7.28	semi-selective
CHEMBL1927433_1268389	NCCOCCOCCNc1nc(N)n2nc(nc2n1)c3occc3	6.11	7.94	semi-selective
CHEMBL1927434_1268390	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)Cc5ccc(Br)cc5	6	7.06	semi-selective
CHEMBL1927436_1268392	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)Cc5ccccc5	5.46	7.02	semi-selective
CHEMBL1927442_1268398	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)Cc5ccc(Cl)cc5	6	7.41	semi-selective
CHEMBL192_410802	CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4	6.06	6.775	semi-selective
CHEMBL1927423_1268379	Nc1nc(nc2nc(nn12)c3occc3)N4CCCC4	5.71	7.23	semi-selective
CHEMBL1927426_1268382	CC(C)(C)OC(=O)NCCNc1nc(N)n2nc(nc2n1)c3occc3	5.43	7.39	semi-selective
CHEMBL7098_2196	CN1C2=NN=C(C(=O)N2c3ccccc13)c4occc4	6.68	5.58	semi-selective
CHEMBL2024112_1339497	Nc1nnc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3	7.36	8.4	semi-selective
CHEMBL2024115_1339501	Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccccc3	7.07	8.11	semi-selective
CHEMBL2024116_1339502	Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccc(F)cc3	6.4	7.81	semi-selective
CHEMBL2024118_1339504	Cc1cc(cc(C)n1)c2nnc(N)nc2c3cccc(F)c3	6.96	7.98	semi-selective
CHEMBL2024120_1339506	Cc1cc(cc(n1)C(F)(F)F)c2nnc(N)nc2c3ccc(F)cc3	6.93	8.34	semi-selective
CHEMBL1760893_1138170	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)C3CCN(CC3)S(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	7.11	5.98	semi-selective
CHEMBL1760886_1138163	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(C3)C(=O)c4cccc(c4)C(F)(F)F)sc12	7	5.69	semi-selective
CHEMBL1771804_1144119	Nc1nc2c(cnn2CCCc3ccc(OCCCF)cc3)c4nc(nn14)c5occc5	6	7.27	semi-selective
CHEMBL1771805_1144120	COC(=O)COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1	5.32	7.02	semi-selective
CHEMBL1771811_1144126	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)NCCNC(=O)CCCCC#C)cc3)c4nc(nn14)c5occc5	5.96	7.12	semi-selective
CHEMBL1770169_1142467	CC(=O)NCCn1cc(CCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2)nn1	5.77	6.66	semi-selective
CHEMBL1760896_1138173	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](CC3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	8.22	6.7	semi-selective
LUF5742	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CCC4	8.18775530319963	6.74714696902011	semi-selective
CHEMBL1760900_1138177	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)N3CCC(CC3)c4cccc(c4)C(F)(F)F)sc12	8.3	6.62	semi-selective
CHEMBL3752432_2057912	Fc1ccc(CNc2nc(NCc3ccccc3)nc4nc(nn24)c5occc5)cc1	5.83	7.66	semi-selective
CHEMBL3765387_2068705	Nc1cc(C(=O)NCc2cccc3cccnc23)c4ccccc4n1	4.75	6.08	semi-selective
CHEMBL3765818_2068706	Nc1nc(C(=O)NCc2cccc3cccnc23)c4ccccc4n1	7.05	8.96	semi-selective
CHEMBL3764083_2068707	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(F)c4n1	7.295	8.71	semi-selective
CHEMBL3764467_2068709	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cc(F)ccc4n1	6.46	8.36	semi-selective
CHEMBL3764434_2068710	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(Cl)c4n1	6.67	8.52	semi-selective
CHEMBL3763830_2068711	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(Br)c4n1	8	9.16	semi-selective
CHEMBL3764070_2068712	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(I)c4n1	7.48	8.51	semi-selective
CHEMBL3763806_2068714	CSc1cccc2c(nc(N)nc12)C(=O)NCc3cccc4cccnc34	6.88	8.11	semi-selective
CHEMBL3764006_2068715	CS(=O)(=O)c1cccc2c(nc(N)nc12)C(=O)NCc3cccc4cccnc34	5.32	7.07	semi-selective
CHEMBL3765580_2068717	COc1cccc2c(nc(N)nc12)C(=O)NCc3cccc4cccnc34	8.22	9.7	semi-selective
CHEMBL3765379_2068718	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(OC(F)(F)F)c4n1	7.7	9.7	semi-selective
CHEMBL3752488_2057896	CC(C)Nc1nc(NC(=O)Cc2ccccc2)n3nc(nc3n1)c4occc4	5.15	6.41	semi-selective
CHEMBL3754704_2057895	CNc1nc(NC(=O)Cc2ccccc2)n3nc(nc3n1)c4occc4	5.05	6.52	semi-selective
CHEMBL3752342_2057894	O=C(Nc1nc(NCc2ccccc2)nc3nc(nn13)c4occc4)c5ccccc5	5.84	7.02	semi-selective
CHEMBL3754760_2057892	CC(C)Nc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4	4.61	5.67	semi-selective
CHEMBL3753604_2057891	CNc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4	4.98	6.71	semi-selective
CHEMBL3754685_2057888	CC(C)Nc1nc(NC(=O)Nc2ccccc2)n3nc(nc3n1)c4occc4	5.93	7.06	semi-selective
CHEMBL3754353_2057887	CNc1nc(NC(=O)Nc2ccccc2)n3nc(nc3n1)c4occc4	5.42	7	semi-selective
CHEMBL3742158_2054316	CCCn1c(nc2c(NCCCc3ccccc3)ncnc12)c4occc4	6.42	6.74	semi-selective
CHEMBL3741217_2054301	CCCn1c(nc2c(N)nc(NCc3ccccc3)nc12)c4occc4	6.86	8.18	semi-selective
CHEMBL3739795_2054303	CCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc12	6.43	7.57	semi-selective
CHEMBL3739922_2054306	CCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc12	6.23	6.55	semi-selective
CHEMBL3739903_2054310	CCCn1c(nc2c(NCc3ccccc3)ncnc12)c4occc4	6.26	7.1	semi-selective
CHEMBL3754099_2057884	CC(C)Nc1nc(N)n2nc(nc2n1)c3occc3	5.37	7.19	semi-selective
CHEMBL3752868_2057883	CNc1nc(N)n2nc(nc2n1)c3occc3	5.59	7.31	semi-selective
CHEMBL3754417_2057897	O=C(Cc1ccccc1)Nc2nc(NC3CCCCC3)nc4nc(nn24)c5occc5	6	7.63	semi-selective
CHEMBL3753118_2057899	C1CCC(CC1)Nc2nc(Oc3ccccc3)nc4nc(nn24)c5occc5	6.12	6.95	semi-selective
CHEMBL3754336_2057906	CNc1nc(NCc2ccccc2)n3nc(nc3n1)c4occc4	5.56	6.76	semi-selective
CHEMBL3754573_2057909	C(Nc1nc(NCc2ccccc2)n3nc(nc3n1)c4occc4)c5ccccc5	6.11	7.69	semi-selective
CHEMBL3752753_2057910	CNc1nc(NCc2ccc(F)cc2)n3nc(nc3n1)c4occc4	5.51	6.63	semi-selective
CHEMBL576447_580955	CCn1cnc2c(N)nc(NCCc3ccccc3)nc12	6.48	6.82	semi-selective
CHEMBL3740631_2054300	CCCn1c(Br)nc2c(N)nc(NCc3ccccc3)nc12	6.45	7.44	semi-selective
CHEMBL3314914_1781639	CCOC(=O)c1cnc(NOC)n2nc(nc12)c3occc3	5.19	6.68	semi-selective
CHEMBL3314919_1781644	CCCCC(CC)CNc1ncc(C(=O)O)c2nc(nn12)c3occc3	5.75	4.47	semi-selective
CHEMBL3596507_1953451	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccn5)nc23	5.51	7.43	semi-selective
CHEMBL3596509_1953453	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccncc5)nc23	5.1	7.03	semi-selective
CHEMBL3596510_1953454	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ncccn5)nc23	5.81	7.58	semi-selective
CHEMBL3410323_1837099	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(cc13)C(C)C	6.22	5.06	semi-selective
CHEMBL3314896_1781621	CCOC(=O)c1cnc(NCc2ccc(C)cc2)n3nc(nc13)c4occc4	5.87	6.91	semi-selective
CHEMBL3314897_1781622	CCOC(=O)c1cnc(NCc2ccc(OC)cc2)n3nc(nc13)c4occc4	5.9	6.85	semi-selective
CHEMBL3314898_1781623	CCOC(=O)c1cnc(NCc2ccc(F)cc2)n3nc(nc13)c4occc4	6.03	7.41	semi-selective
CHEMBL3314899_1781624	CCOC(=O)c1cnc(NCc2ccc(Cl)cc2)n3nc(nc13)c4occc4	6.06	7.14	semi-selective
CHEMBL3314900_1781625	CCOC(=O)c1cnc(NCc2ccc(cc2)C(F)(F)F)n3nc(nc13)c4occc4	5.8	6.68	semi-selective
CHEMBL3314901_1781626	CCOC(=O)c1cnc(NCc2ccc(cc2)c3ccccc3)n4nc(nc14)c5occc5	6.05	6.73	semi-selective
CHEMBL3314905_1781630	CCCC(=C)C1=CC=C(CC2CCCCCCC2)C3C=C(C=C13)C4=CC=CC4	6.75	6.46	semi-selective
CHEMBL3314908_1781633	CCOC(=O)c1cnc(NCCOC)n2nc(nc12)c3occc3	5.64	6.54	semi-selective
CHEMBL591710_597422	O=C(Nc1nc(c2ccccc2)c(s1)C(=O)c3ccccc3)c4occc4	7.27	6.46	semi-selective
CHEMBL1081811_612894	CC(=O)Nc1ccc(c2ccncc2)c(n1)c3occc3	6.45	6.68	semi-selective
CHEMBL1081971_612896	O=C(Nc1ccc(c2ccncn2)c(n1)c3occc3)C4CC4	6.03	6.62	semi-selective
CHEMBL1079801_612961	O=C(Nc1ccc(C#N)c(n1)c2occc2)C3CC3	6.54	7.92	semi-selective
CHEMBL1079804_612964	Fc1cnccc1c2ccc(NC(=O)C3CC3)nc2c4occc4	6.43	6.82	semi-selective
CHEMBL1093271_622935	CCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4	10.02	8.45	semi-selective
CHEMBL1090575_623028	S=C1Sc2c(ncn3nc(nc23)c4occc4)N1c5ccccc5	7.32	8.96	semi-selective
CHEMBL1170129_647463	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)S(=O)(=O)C)sc12	6.41	7.04	semi-selective
CHEMBL1172277_647416	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(=O)(=O)C)cc3)sc12	6.39	7.15	semi-selective
CHEMBL1172276_647415	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc12	6.4	7.57	semi-selective
CHEMBL1082006_613043	O=C(Nc1ccc(c2ccncc2)c(n1)c3nccs3)C4CC4	6.04	6.52	semi-selective
CHEMBL1081041_613183	O=C(Nc1ccc(c2ccncc2)c(n1)c3ccncc3)C4CC4	6.47	6.79	semi-selective
CHEMBL1080513_613052	O=C1NC(=O)c2cc(c3ccncn3)c(nc2N1)c4occc4	5.76	6.74	semi-selective
CHEMBL1080512_613051	o1cccc1c2nc3[nH]ccc3cc2c4ccncn4	6.6	6.21	semi-selective
CHEMBL1278102_714085	CC1=NN(Cc2ccccc2)C(=O)c3ncn4nc(cc4c13)c5ccsc5	7.07	5.13	semi-selective
CHEMBL1277846_713827	CCc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	7.14	5.6	semi-selective
CHEMBL1277925_713907	CCCc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	7.55	6.11	semi-selective
CHEMBL1277926_713908	CC(C)c1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	6.72	5.29	semi-selective
CHEMBL1278010_713992	Cc1nc2C(=O)N(Cc3ccccc3)N=C(c4cccnc4)c2c5cc(nn15)c6ccccc6	7.32	5.68	semi-selective
CHEMBL1278104_714087	Cc1nc2C(=S)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	6.57	6.24	semi-selective
CHEMBL1277116_713089	O=C1N(Cc2ccccc2)N=C(c3cccnc3)c4c1ncn5nc(cc45)c6ccccc6	7.94	6.09	semi-selective
CHEMBL1290436_716852	O=C(COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)NCc5ccccc5	7	5.46	semi-selective
CHEMBL1671924_1068948	Cc1cnc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)s1	5.96	6.92	semi-selective
CHEMBL1671929_1068953	COc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc2nccs2	5.96	7.3	semi-selective
CHEMBL1671937_1068961	Cc1cc(cc(Cl)c1NC(=O)CC(C)(C)C)C(=O)Nc2nccs2	6.24	7.5	semi-selective
CHEMBL1093203_623097	Ic1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	8.21	9.24	semi-selective
CHEMBL1089887_622883	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccc(Cl)cc5	6.69	5.66	semi-selective
CHEMBL1089903_622885	COc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2	6.54	5.85	semi-selective
CHEMBL1650152_1061659	CCC(=O)Nc1nc(cc(n1)c2ccc(SC)cc2)c3ccc(SC)cc3	6.3	6.74	semi-selective
CHEMBL1650164_1061671	CCC(=O)Nc1nc(cc(n1)c2ccccc2F)c3ccccc3F	7.32	6.37	semi-selective
CHEMBL1650165_1061672	CCCC(=O)Nc1nc(cc(n1)c2ccccc2F)c3ccccc3F	7.63	6.19	semi-selective
CHEMBL1650348_1062061	CCCC(=O)Nc1nc(cc(n1)c2ccsc2)c3ccsc3	7.07	5.34	semi-selective
CHEMBL1650365_1062081	CCC(=O)Nc1cc(nc(n1)c2ccc(F)cc2)c3ccc(F)cc3	7.08	6.37	semi-selective
CHEMBL1650366_1062082	CCCC(=O)Nc1cc(nc(n1)c2ccc(F)cc2)c3ccc(F)cc3	7.09	5.74	semi-selective
CHEMBL455848_496745	COC[C@H]1C[C@@H](CN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C)OC	6.45	8.13	semi-selective
CHEMBL516168_496612	COCC1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.5	8.05	semi-selective
CHEMBL515992_496534	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCCC3=O	6.04	7.92	semi-selective
CHEMBL456069_496796	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3nccs3	6.45	7.82	semi-selective
CHEMBL480444_473843	COC[C@H]1CCCN1c2cc(NC(=O)OC)nc(n2)n3nc(C)cc3C	6.02	7.72	semi-selective
CHEMBL486479_500258	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(cc5)C(F)(F)F)CC4	5.25	6.84	semi-selective
CHEMBL519390_500259	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(c5)C(F)(F)F)CC4	5.64	7.16	semi-selective
CHEMBL486688_500260	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(c5)C(F)(F)F)CC4	5.58	6.51	semi-selective
CHEMBL482648_500336	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4	5.42	6.63	semi-selective
CHEMBL486893_500404	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc6OCOc6c5)CC4	6.35	6.95	semi-selective
CHEMBL486282_500629	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NC4CCN(Cc5ccccc5)CC4	5.93	7.03	semi-selective
CHEMBL482213_473844	COC[C@H]1CCCN1c2cc(N)nc(n2)n3nc(C)cc3C	5.61	6.58	semi-selective
CHEMBL515218_496667	COCC[C@@H]1CCCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.33	6.56	semi-selective
CHEMBL457579_496535	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCOCC3	5.09	6.5	semi-selective
CHEMBL515192_496664	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.35	6.49	semi-selective
CHEMBL459098_496744	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@H]3COc4ccccn4	4.92	6.36	semi-selective
CHEMBL485862_500067	CC(=O)NCCNc1nc(nc2[nH]c(cc12)C(=O)N3CCN(CCCc4ccccc4)CC3)c5ccccc5	7.07	6.48	semi-selective
CHEMBL519813_500068	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccccc5)CC4	5.74	6.82	semi-selective
CHEMBL342500_238361	CC(=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1)C	6.45	6.96	semi-selective
CHEMBL455849_496746	COC[C@H]1C[C@H](CN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C)OC	6.21	7.64	semi-selective
CHEMBL515344_496666	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@H]3CO	5.81	7.59	semi-selective
CHEMBL456068_496795	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3cccs3	6.49	7.57	semi-selective
CHEMBL456073_496538	CC1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.98	7.55	semi-selective
CHEMBL259338_427757	CCc1nc(c2cocc2)c3sccc3n1	5	6.17	semi-selective
CHEMBL458232_496668	COC[C@@H]1CCC(C)N1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.79	7.33	semi-selective
CHEMBL457578_496533	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCCCC3	5.47	7.11	semi-selective
CHEMBL445755_473914	CCN(CC)c1cc(NC(=O)C)nc(n1)n2nc(C)cc2C	5.35	7.04	semi-selective
CHEMBL519952_473915	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCCC3	5.31	6.96	semi-selective
CHEMBL515190_496610	COC(=O)[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.53	6.69	semi-selective
CHEMBL456287_496537	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCc4ccccc4C3	6.49	8.38	semi-selective
CHEMBL458224_496613	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.79	8.075	semi-selective
CHEMBL469488_473911	CCC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@@H]3COC	7.19	8.23	semi-selective
CHEMBL1170166_648171	CCCN1C(=O)Nc2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3	7.12	5.19	semi-selective
CHEMBL1171379_648226	COc1cc(OCc2onc(n2)c3ccc(Br)cc3)ccc1c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4	6.74	6.15	semi-selective
CHEMBL1170526_647515	COc1ccc(N(CC(=O)N)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	6.25	6.8	semi-selective
CHEMBL483469_500070	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4	5.96	6.79	semi-selective
CHEMBL520297_500131	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4	5.74	7.04	semi-selective
CHEMBL484899_500194	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4	5.68	6.84	semi-selective
CHEMBL484900_500195	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4	5.64	6.56	semi-selective
CHEMBL165760_279670	COc1cccc(c1)c2nc(Cc3ccc(C)c(C)c3)n[nH]2	5.77	7.7	semi-selective
CHEMBL1172267_647561	COc1ccc(N(CCO)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	6.35	7.01	semi-selective
CHEMBL1171718_647609	COc1ccc(N(CC(C)C)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7.43	8.52	semi-selective
CHEMBL1170518_647612	COc1ccc(NC(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	5.8	6.6	semi-selective
CHEMBL2419137_1577915	CCCCN1C(=S)SC(=C1\N=C\c2ccc(Br)cc2)C#N	10	8.12	semi-selective
CHEMBL1096410_625942	O=C(Nc1ccccc1)Nc2nc(nc3nn(CCc4ccccc4)cc23)c5ccccc5	5.77	7.02	semi-selective
CHEMBL594662_591672	Cc1cccnc1CNC(=O)c2nc(N)nc(n2)c3occc3	5.95	7.73	semi-selective
CHEMBL594906_591822	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3Cl	6.41	7.62	semi-selective
CHEMBL595364_591861	CCc1c(nc(N)nc1c2oc(C)cc2)C(=O)NCc3ccccn3	6.36	7.6	semi-selective
CHEMBL594136_591849	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cccn3C	6.76	8.6	semi-selective
CHEMBL594676_591696	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3occc3	7.01	8.55	semi-selective
CHEMBL608102_591777	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	7.05	8.52	semi-selective
CHEMBL610738_591811	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3nc(C)ccc3C	7.11	8.52	semi-selective
CHEMBL611020_591832	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccc(C)c(C)n3	7.05	8.52	semi-selective
CHEMBL608383_591712	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.65	8.4	semi-selective
CHEMBL611335_591863	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccc(C)n3C	6.78	8.3	semi-selective
CHEMBL594455_591907	CC(C)n1ccnc1CNC(=O)c2cc(nc(N)n2)c3oc(C)cc3	6.57	8.26	semi-selective
CHEMBL594454_591906	CCCn1ccnc1CNC(=O)c2cc(nc(N)n2)c3oc(C)cc3	6.56	8.22	semi-selective
CHEMBL594905_591751	COc1ccccc1CNC(=O)c2nc(N)nc(n2)c3occc3	6.7	8.19	semi-selective
CHEMBL611048_591921	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cscn3	7.14	8.19	semi-selective
CHEMBL594000_591710	Cc1cccc(CNC(=O)c2nc(N)nc(n2)c3occc3)c1	6.99	8.13	semi-selective
CHEMBL578008_568985	CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1	6.73	7.74	semi-selective
CHEMBL572653_569001	CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.23	7.13	semi-selective
CHEMBL349954_275382	CCCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.46	7.51	semi-selective
CHEMBL572654_569002	CCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.25	7.15	semi-selective
CHEMBL573594_568999	Cn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	5.73	6.81	semi-selective
CHEMBL573593_568998	CCCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.21	7.28	semi-selective
CHEMBL598819_603502	CCCN1C(=O)N(CCSCC)c2nc([nH]c2C1=O)c3ccccc3	7.03	5.84	semi-selective
CHEMBL593508_591831	Cc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	7.03	8.05	semi-selective
CHEMBL596307_591854	Cc1oc(cc1)c2nc(N)nc(C(=O)NCc3ccccn3)c2C	6.5	7.92	semi-selective
CHEMBL595843_591767	Nc1nc(nc(n1)c2occc2)C(=O)NCc3cccnc3	6.39	7.06	semi-selective
CHEMBL595146_591881	Cc1oc(cc1)c2cc(ncn2)C(=O)NCc3ccccn3	5.59	7.01	semi-selective
CHEMBL593040_591840	CCOc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ncccc3C	5.1	6.97	semi-selective
CHEMBL596074_591841	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3C#N	5.94	6.91	semi-selective
CHEMBL278039_18967	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3	6.53	5.26	semi-selective
CHEMBL16677_18821	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3	7.39	8.65	semi-selective
CHEMBL17003_18977	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3	7.13	5.78	semi-selective
CHEMBL203998_340190	Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3[O-])n4nc(nc24)c5occc5)n1	6.1	6.96	semi-selective
CHEMBL201721_336776	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3	6.62	6.11	semi-selective
CHEMBL382135_336724	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3	8.37	7.34	semi-selective
CHEMBL370378_336697	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3	7.74	5.91	semi-selective
CHEMBL211521_352715	CCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)NCCc4ccccc4	6.74	6.11	semi-selective
CHEMBL595365_591920	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cc(C)on3	6.52	8.07	semi-selective
CHEMBL593746_591673	COCc1cccc(CNC(=O)c2nc(N)nc(n2)c3occc3)n1	6.23	8.06	semi-selective
CHEMBL608100_591690	Cc1cccnc1CNC(=O)c2cc(N)nc(c2)c3occc3	6.04	6.9	semi-selective
CHEMBL609304_591770	Nc1nc(cc(n1)c2cccc(c2)C#N)C(=O)NCc3ccccn3	6.3	6.89	semi-selective
CHEMBL596291_591691	COc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.32	6.82	semi-selective
CHEMBL594197_591862	Cc1oc(cc1)c2nc(N)nc(C(=O)NCc3ncccc3C)c2C	6.24	6.81	semi-selective
CHEMBL611955_591880	CCc1c(nc(N)nc1c2oc(C)cc2)C(=O)NCc3ncccc3C	6.3	6.74	semi-selective
CHEMBL611964_591738	CCOc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3	5.04	6.6	semi-selective
CHEMBL608093_591756	Nc1nc(cc(n1)c2ccccc2C#N)C(=O)NCc3ccccn3	5.78	6.59	semi-selective
CHEMBL611944_591782	Cc1csc(n1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	7.13	6.23	semi-selective
CHEMBL611337_591830	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3C	5.92	7.55	semi-selective
CHEMBL596075_591842	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3cccc(c3)C#N	6.4	7.54	semi-selective
CHEMBL595363_591859	COc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ncccc3C	6.14	7.52	semi-selective
CHEMBL593058_591713	Nc1nc(cc(n1)c2ccccc2Cl)C(=O)NCc3ccccn3	6.39	7.51	semi-selective
CHEMBL595174_591723	Cc1csc(n1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.33	7.33	semi-selective
CHEMBL595405_591724	Cc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3	5.86	7.31	semi-selective
CHEMBL607550_591791	COc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3	5.91	7.24	semi-selective
CHEMBL1222371_688807	CC(C)CC(=O)Nc1nc(c2ccccc2)c(s1)c3nocn3	7.11	6.47	semi-selective
CHEMBL1222372_688808	O=C(Nc1nc(c2ccccc2)c(s1)c3nocn3)c4ccccc4	6.52	6.48	semi-selective
CHEMBL1221456_687882	CC(=O)Nc1nc(c2ccccc2)c(s1)c3onc(C)n3	6.43	6.96	semi-selective
CHEMBL1221504_687931	Cc1noc(n1)c2sc(NC(=O)Cc3ccccc3)nc2c4ccccc4	6.47	7.24	semi-selective
CHEMBL1650392_1062109	CCCC(=O)Nc1cc(nc(n1)c2cocc2)c3cocc3	7.19	6.26	semi-selective
CHEMBL1671933_1068957	Cc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc2nccs2	6.34	7.445	semi-selective
CHEMBL1671932_1068956	COc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc2nccs2	6.47	7.77	semi-selective
CHEMBL1671938_1068962	COc1c(F)c(NC(=O)CC(C)(C)C)ccc1C(=O)Nc2nccs2	6.66	7.92	semi-selective
CHEMBL1671935_1068959	CC(C)(C)CC(=O)Nc1ccc(cc1F)C(=O)Nc2nccs2	6.19	8.04	semi-selective
CHEMBL1671936_1068960	CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2nccs2	6.39	8.23	semi-selective
CHEMBL1221505_687932	CCn1nnc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4	6.19	7.03	semi-selective
CHEMBL1222587_689025	CCn1nnc(n1)c2sc(NC(=O)Cc3ccc(OC)c(OC)c3)nc2c4ccccc4	5.8	7.35	semi-selective
CHEMBL1222306_688741	Cc1onc(n1)c2sc(NC(=O)Cc3ccccc3)nc2c4ccccc4	6.59	7.6	semi-selective
CHEMBL1222369_688805	O=C(Nc1nc(c2ccccc2)c(s1)c3nocn3)c4occc4	6.64	6.39	semi-selective
CHEMBL550313_564045	CCCN1C(=O)N(CCC)c2c([nH]c3cccnc23)C1=O	6.88	6.24	semi-selective
CHEMBL572602_569723	O=C(Cc1ccc(cc1)c2ccccc2)Nc3nc4nn(CCCc5ccccc5)cc4c6nc(nn36)c7occc7	5.93	6.59	semi-selective
CHEMBL578649_569722	Clc1cccc(Cl)c1CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6	6.11	6.73	semi-selective
CHEMBL576017_569704	Clc1cccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)c1	6.22	6.74	semi-selective
CHEMBL583960_568989	Cn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	6.39	7.52	semi-selective
CHEMBL573360_569007	CCCCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.42	7.4	semi-selective
CHEMBL1091031_622749	Cn1cc2c(nc(N)n3nc(nc23)c4ccccc4)n1	6.47	6.92	semi-selective
CHEMBL577588_568988	CC(C)CCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.36	6.8	semi-selective
CHEMBL574323_568987	Cn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	5.84	6.71	semi-selective
CHEMBL575825_569724	Cn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.06	7.09	semi-selective
CHEMBL576369_568994	Cn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1	6.34	7.5	semi-selective
CHEMBL573807_570222	Cn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1	6.35	7.25	semi-selective
CHEMBL609578_591810	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cccc(C)n3	6.88	8.6	semi-selective
CHEMBL575855_569709	O=C(Nc1nc2nn(CCCc3ccccc3)cc2c4nc(nn14)c5occc5)C(c6ccccc6)c7ccccc7	6.51	6.49	semi-selective
CHEMBL574484_569708	Fc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.14	6.68	semi-selective
CHEMBL574490_569718	Cn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n4nc(nc24)c5occc5)n1	6.04	7.35	semi-selective
CHEMBL574483_569707	Cn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.13	7.27	semi-selective
CHEMBL578005_570230	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	7.29	8.43	semi-selective
CHEMBL577162_569719	Cn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.02	7.41	semi-selective
CHEMBL574489_569716	CCCCn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1	7.15	8.38	semi-selective
CHEMBL575604_569714	Cn1cc2c(nc(NC(=O)Cc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.12	7.12	semi-selective
CHEMBL575386_569713	CCCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.77	7.93	semi-selective
CHEMBL577135_569711	CCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1	6.8	8.1	semi-selective
CHEMBL576018_569705	CCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.41	7.41	semi-selective
CHEMBL559990_558733	CCCOc1cncc2[nH]c3C(=O)N(CCC)C(=O)N(CCC)c3c12	6.46	6.79	semi-selective
LUF5746	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CCC4	6.96818772866963	5.87063240427701	semi-selective
LUF5900	CC(C)(C)C(=O)Nc1nc2c(CCc3ccccc23)s1	6.83863199776502	6.46470587995723	semi-selective
CHEMBL506250_489248	Nc1nc(cc(c2occc2)c1C#N)c3occc3	7.92	9.0087739243075	semi-selective
CHEMBL476311_489243	Nc1nc(cc(c2cccs2)c1C#N)c3occc3	7.55	8.85387196432176	semi-selective
LUF5752	CC(C)CC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.60032627851896	5.92445303860747	semi-selective
LUF5968	Clc1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2	7.5654310959658	6.5016894462104	semi-selective
LUF6068	CCC(CC)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3	7.51004152057516	6.24108810760203	semi-selective
LUF6042	Nc1nc(cc(n1)c2ccc3OCOc3c2)c4ccccc4	7.45842075605342	6.41907502432438	semi-selective
LUF5704	CC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.42596873227228	6.31069114087638	semi-selective
LUF5734	CCC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.33348201944512	6.04914854111145	semi-selective
CHEMBL459322_472365	CC(C)c1cc(Cn2nnc3c(nc(N)nc23)c4occc4)ccc1N	7.3	8.82	semi-selective
CHEMBL518364_472364	CCc1cc(Cn2nnc3c(nc(N)nc23)c4occc4)ccc1N	7.59	9	semi-selective
CHEMBL447664_471459	Cc1cc(Cn2nnc3c(nc(N)nc23)c4occc4)ccc1N	7.17	8.89	semi-selective
CHEMBL516800_471457	Nc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)c(F)c1	6.72	8.46	semi-selective
CHEMBL460976_471456	NCc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1	5.31	6.62	semi-selective
CHEMBL461008_471454	Nc1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	6.88	8.6	semi-selective
CHEMBL516483_471385	Nc1ccccc1Cn2nnc3c(nc(N)nc23)c4occc4	7.2	8.7	semi-selective
CHEMBL506101_471384	Nc1nc(c2occc2)c3nnn(Cc4ccsc4)c3n1	7.11	8.72	semi-selective
CHEMBL460799_471383	Nc1nc(c2occc2)c3nnn(Cc4cccs4)c3n1	6.93	8.64	semi-selective
CHEMBL517277_471381	Nc1nc(c2occc2)c3nnn(Cc4cnccn4)c3n1	5.93	6.91	semi-selective
CHEMBL449596_472363	Nc1nc(c2occc2)c3nnn(Cc4cccnc4)c3n1	6.03	7.84	semi-selective
CHEMBL462501_472362	Nc1nc(c2occc2)c3nnn(Cc4ccccn4)c3n1	5.95	7.92	semi-selective
CHEMBL460805_472361	CC(C)N(C)C(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	5.95	7.66	semi-selective
CHEMBL486720_523435	COc1ccc(cc1OCCN(C)C)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	4.87	6.4	semi-selective
CHEMBL519726_523436	CCN(CC)CCOc1cc(ccc1OC)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	4.37	6.22	semi-selective
CHEMBL508203_509160	O=C(NCc1ccccc1)NC2=Nc3ccccc3N4C(=O)N(N=C24)c5ccccc5	7.91	6.8	semi-selective
CHEMBL486719_523434	COc1cc(ccc1OCCN2CCCC2)c3nc4N(C)C(=O)N(C)C(=O)c4[nH]3	4.95	6	semi-selective
CHEMBL491285_457039	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCN(C)C)nc24	5	6.58	semi-selective
CHEMBL521785_457038	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCN5CCOCC5)nc24	5.07	6.59	semi-selective
CHEMBL491097_457037	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(Nc5cccnc5)nc24	5.74	6.96	semi-selective
CHEMBL465538_458068	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCc5ccccn5)nc24	5.75	7.11	semi-selective
CHEMBL516556_458067	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5cccnc5)nc24	5.89	7.18	semi-selective
CHEMBL465338_458066	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5ccncc5)nc24	5.92	7.3	semi-selective
CHEMBL491311_457996	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NC5CCCC5)nc24	5.98	6.67	semi-selective
CHEMBL491310_457995	COCCNc1ncc2N(Cc3c(F)cccc3F)C(=O)N(c4cccc(OC)c4)c2n1	5.83	6.98	semi-selective
CHEMBL474747_457724	COc1ccccc1CN2C(=O)N(c3cccc(F)c3)c4nc(NC5CC5)ncc24	6.22	7.05	semi-selective
CHEMBL515088_457726	COc1ccccc1CN2C(=O)N(c3cccc(OC(F)(F)F)c3)c4nc(NC5CC5)ncc24	5.29	6.69	semi-selective
CHEMBL490723_457793	COc1cccc(c1)N2C(=O)N(Cc3ccccc3)c4cnc(NC5CC5)nc24	6.25	7.27	semi-selective
CHEMBL489120_457795	COc1cccc(c1)N2C(=O)N(Cc3ccccc3Cl)c4cnc(NC5CC5)nc24	5.55	7.07	semi-selective
CHEMBL489126_457857	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NC5CC5)nc24	6.63	8.4	semi-selective
CHEMBL489321_457858	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3OC)c4cnc(NC5CC5)nc24	6.48	8.22	semi-selective
CHEMBL491318_457924	CCNc1ncc2N(Cc3c(F)cccc3F)C(=O)N(c4cccc(OC)c4)c2n1	5.98	7.51	semi-selective
CHEMBL491321_457925	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NC(C)C)nc24	6.21	7.22	semi-selective
CHEMBL522462_457994	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5ccccc5)nc24	5.53	7.14	semi-selective
LUF5740	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CCCC4	8.66958622665081	6.70774392864352	semi-selective
LUF5979	CCc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	8.61798295742513	6.75202673363819	semi-selective
LUF5972	CCCc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	8.61083391563547	6.94309514866353	semi-selective
LUF6046	CC(C)C(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3	8.54211810326601	7.45222529461218	semi-selective
LUF6044	CCCC(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3	8.53313237964589	7.31695296176115	semi-selective
LUF5967	Cc1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2	8.39254497678533	6.52578373592374	semi-selective
LUF5952	c1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2	8.38615817812393	7.27984069659404	semi-selective
LUF5964	CCCc1nc2c(nc(nc2[nH]1)c3ccccc3)c4ccccc4	8.3585258894959	6.77728352885242	semi-selective
CHEMBL456455_495696	O=C(c1ccccc1)c2sc(NCCc3ccc4OCOc4c3)nc2c5occc5	5.46	7.22	semi-selective
LUF5954	c1ccc(cc1)c2cc(c3ccccc3)c4nc[nH]c4n2	8.92081875395237	7.40560744962457	semi-selective
LUF7558	O[C@@H]1CC[C@H](CC1)Nc2ncc(c3ccc(O)c(Cl)c3)c(n2)c4ccccc4	8.86012091359876	7.83863199776502	semi-selective
LUF5768	CC1CC1C(=O)Nc2cc(nc(n2)c3ccccc3)c4ccccc4	7.88941028970075	6.16749108729376	semi-selective
LUF5982	Cc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	7.8569851997459	6.42596873227228	semi-selective
LUF5869	CCCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.84163750790475	6.53610701101409	semi-selective
LUF5744	CC(C)CC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.82973828460504	6.80410034759077	semi-selective
LUF5739	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CCCCC4	7.80966830182971	6.68193666503724	semi-selective
LUF6061	Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3	7.80687540164554	6.25414480482627	semi-selective
LUF6029	Cc1cccc(c1)c2cc(nc(N)c2C#N)c3ccccc3	7.79317412396815	6.36653154442041	semi-selective
LUF6005	Nc1nc(cc(c2ccccc2)c1C#N)c3ccc4OCOc4c3	7.7594507517174	6.55595520408192	semi-selective
LUF5838	Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.75202673363819	6.39254497678533	semi-selective
LUF6066	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3)C5CCCC5	7.71896663275227	6.46980030179692	semi-selective
LUF6025	O=C(Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3)C4CCCC4	8.27901425584626	6.55284196865778	semi-selective
LUF6065	Nc1nc(nc(c1Br)c2ccc3OCOc3c2)c4ccccc4	8.24412514432751	6.68402965454308	semi-selective
LUF5733	CCC(CC)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	8.19722627470802	6.42021640338319	semi-selective
CHEMBL1760899_1138176	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)N3CCC(O)(CC3)c4cccc(c4)C(F)(F)F)sc12	7.72	6.68	semi-selective
LUF6067	CCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3	8.1249387366083	6.65364702554936	semi-selective
LUF5743	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CC4	8.12033079436794	6.72353819582676	semi-selective
LUF5973	Oc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	8.06449273417529	6.71669877129645	semi-selective
LUF5732	CC(C)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.95467702121334	6.42492767428619	semi-selective
CHEMBL65747_101295	Nc1ncnc2nc(Br)[nH]c12	4.48	5.5	semi-selective
CHEMBL486950_516456	COc1cccc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	7.19	9.02	semi-selective
CHEMBL485752_516615	CCOC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(OC)c3	6.21	8.11	semi-selective
CHEMBL487372_516691	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(N)n3	6.36	8.1	semi-selective
CHEMBL487371_516689	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccnc(c3)N4CCOCC4	6.24	7.92	semi-selective
CHEMBL520238_516455	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccncc3	6.09	7.4	semi-selective
CHEMBL485950_516616	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cc(ccn3)N4CCOCC4	5.34	7.06	semi-selective
CHEMBL487766_516454	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccnc3	5.68	6.92	semi-selective
CHEMBL508451_472287	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)[N+](=O)[O-])c3n1	6.64	8.43	semi-selective
CHEMBL517418_471453	Nc1nc(c2occc2)c3nnn(Cc4ccccc4[N+](=O)[O-])c3n1	6.4	8.18	semi-selective
CHEMBL461007_471452	Nc1nc(c2occc2)c3nnn(Cc4ccc(cc4)C#N)c3n1	6.13	7.14	semi-selective
CHEMBL517417_471451	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)C#N)c3n1	6.88	8.41	semi-selective
CHEMBL518497_471450	COc1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	7.11	8.75	semi-selective
CHEMBL443665_471449	COc1ccccc1Cn2nnc3c(nc(N)nc23)c4occc4	6.5	8.27	semi-selective
CHEMBL461649_471379	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)C(F)(F)F)c3n1	7	8.66	semi-selective
CHEMBL461651_471378	Cc1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	7.35	8.52	semi-selective
CHEMBL516611_471377	Cc1ccccc1Cn2nnc3c(nc(N)nc23)c4occc4	6.74	8.52	semi-selective
CHEMBL462488_471376	Nc1nc(c2occc2)c3nnn(Cc4cccc(Cl)c4)c3n1	7.12	8.64	semi-selective
CHEMBL467246_472286	Nc1nc(c2occc2)c3nnn(Cc4c(F)cccc4F)c3n1	7.38	8.72	semi-selective
CHEMBL506450_476372	CCCn1c(Br)nc2c(N)ncnc12	5.96	6.52	semi-selective
CHEMBL446264_476374	CC(C)n1c(Br)nc2c(N)ncnc12	6.08	7.13	semi-selective
CHEMBL437804_427383	Nc1nc(c2occc2)c3cnn(Cc4occc4)c3n1	6.15	7.44	semi-selective
CHEMBL259416_427382	Nc1nc(c2occc2)c3cnn(Cc4cccnc4)c3n1	5.71	7.55	semi-selective
CHEMBL405789_427381	Nc1nc(c2occc2)c3cnn(CC4CCCCC4)c3n1	6.225	7.935	semi-selective
CHEMBL260557_427426	Nc1nc(c2occc2)c3cn[nH]c3n1	6.19	7.32	semi-selective
CHEMBL406499_427420	Nc1nc(c2occc2)c3cc[nH]c3n1	5.56	6.62	semi-selective
CHEMBL410678_427378	Nc1nc(c2occc2)c3ccn(Cc4ccccc4F)c3n1	6.15	7.8	semi-selective
CHEMBL257982_427100	Nc1nc(c2ccccn2)c3cnn(Cc4ccccc4F)c3n1	6.29	7.92	semi-selective
CHEMBL258006_427139	Nc1nc(c2cccs2)c3cnn(Cc4ccccc4F)c3n1	6.71	8.05	semi-selective
CHEMBL402409_427145	Nc1nc(c2occc2)c3cnn(Cc4c(F)cccc4F)c3n1	6.89	8.7	semi-selective
CHEMBL403252_427187	Nc1nc(c2occc2)c3cnn(Cc4ccccc4F)c3n1	6.58	8.4	semi-selective
CHEMBL258181_427191	Nc1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1	6.91	8.4	semi-selective
CHEMBL403470_427190	Nc1ccccc1Cn2ncc3c(nc(N)nc23)c4occc4	6.5	8.1	semi-selective
CHEMBL256153_427237	Nc1nc(c2occc2)c3cnn(Cc4ccc(cc4)[N+](=O)[O-])c3n1	5.79	6.92	semi-selective
CHEMBL256359_427238	Nc1nc(c2occc2)c3cnn(Cc4ccccc4[N+](=O)[O-])c3n1	5.8	7.59	semi-selective
CHEMBL257756_427284	Nc1nc(c2occc2)c3cnn(Cc4ccccc4Cl)c3n1	6.14	8.05	semi-selective
CHEMBL512290_479342	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccccc4)cc3	8.66	7.46	semi-selective
CHEMBL401321_418971	CC(=O)Nc1cc(nc(n1)c2occc2)n3cccn3	8.0275	9.22	semi-selective
CHEMBL485765_516693	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCCC4	8.14	9.59	semi-selective
CHEMBL487554_516844	COC1CN(C1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C	7.47	9.33	semi-selective
CHEMBL521356_516775	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCCCC4	7.51	9.25	semi-selective
CHEMBL485972_516778	COCCN(C)c1cccc(n1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	7.26	9.14	semi-selective
CHEMBL486140_516613	CCC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(OC)c3	7.16	8.75	semi-selective
CHEMBL458242_496797	COc1cncc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.72	8.64	semi-selective
CHEMBL486130_516533	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(O)c3	6.71	8.54	semi-selective
CHEMBL521029_516617	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(c3)N4CCOCC4	6.66	8.52	semi-selective
CHEMBL519383_516534	COCCOc1cncc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.96	8.51	semi-selective
CHEMBL402172_427283	Cc1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1	6.6	8.52	semi-selective
CHEMBL260146_427338	Nc1nc(c2occc2)c3cnn(C(=O)NCc4ccccc4)c3n1	7.89	9	semi-selective
CHEMBL259210_427380	Nc1nc(c2occc2)c3cnn(CCc4ccccc4)c3n1	6.34	6.96	semi-selective
CHEMBL516871_495694	O=C(c1ccccc1)c2sc(NCc3occc3)nc2c4occc4	5.84	7.37	semi-selective
CHEMBL456457_495695	O=C(c1ccccc1)c2sc(NCc3cccs3)nc2c4occc4	5.52	7.27	semi-selective
CHEMBL461665_495629	CNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.45	7.17	semi-selective
CHEMBL260547_428383	COc1nc(C(=O)c2cccs2)c3sccc3n1	6.15	7.1	semi-selective
CHEMBL452203_495692	Fc1ccccc1CN2CCC(CC2)Nc3nc(c4occc4)c(s3)C(=O)c5ccccc5	5.43	6.98	semi-selective
CHEMBL457103_495757	O=C(c1ccccc1)c2sc(NCCCc3ccccc3)nc2c4occc4	5.2	6.98	semi-selective
CHEMBL460171_495632	COC(C)CNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.4	6.81	semi-selective
CHEMBL508555_495760	CN(Cc1occc1)c2nc(c3occc3)c(s2)C(=O)c4ccccc4	5.47	6.8	semi-selective
CHEMBL460170_495631	COCCNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.17	6.71	semi-selective
CHEMBL506888_476519	Nc1ncnc2c1nc(Br)n2CC=C	5.08	6.14	semi-selective
CHEMBL502005_509935	O=C(NC1=Nc2ccccc2N3C(=O)N(N=C13)c4ccccc4)c5ccncc5	5.62	6.73	semi-selective
CHEMBL442670_472439	Nc1nc(c2occc2)c3nnn(Cc4ccc5[nH]nnc5c4)c3n1	6.54	7.92	semi-selective
CHEMBL512812_472438	Nc1nc(c2occc2)c3nnn(Cc4ccc5[nH]ncc5c4)c3n1	6.72	8.07	semi-selective
CHEMBL468256_472437	Nc1nc(c2occc2)c3nnn(Cc4ccc5[nH]ccc5c4)c3n1	7.57	8.96	semi-selective
CHEMBL511413_472368	CC(=O)Nc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1	5.6	6.94	semi-selective
CHEMBL510134_472367	CNc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1	7.4	8.8	semi-selective
CHEMBL457015_513654	CCCN1C(=O)N(C)c2c(O)c([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)C	6.62	6.33	semi-selective
CHEMBL196306_327802	Nc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccc(Cl)cc3	5.21	6.3	semi-selective
CHEMBL289413_56065	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccccc3	7.47	6.19	semi-selective
CHEMBL460172_495633	CC(=O)NCCNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.62	6.55	semi-selective
CHEMBL475146_457659	COc1cccc(c1)N2C(=O)N(Cc3ccccc3OC)c4cnc(NC5CC5)nc24	6.4	7.62	semi-selective
CHEMBL515877_457662	COc1cc(OC)cc(c1)N2C(=O)N(Cc3ccccc3OC)c4cnc(NC5CC5)nc24	5.33	7.12	semi-selective
CHEMBL564224_565193	COc1ccccc1CC(=O)Nc2nc(N)nc(c3occc3)c2[N+](=O)[O-]	6.05	8	semi-selective
CHEMBL557084_567015	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccc3F	7.27	8.46	semi-selective
CHEMBL467245_472285	Nc1nc(c2occc2)c3nnn(Cc4cc(F)ccc4F)c3n1	7.01	8.66	semi-selective
CHEMBL513661_472284	Nc1nc(c2occc2)c3nnn(Cc4ccc(F)cc4F)c3n1	6.93	8.7	semi-selective
CHEMBL467244_472283	Nc1nc(c2occc2)c3nnn(Cc4cccc(F)c4F)c3n1	6.96	8.64	semi-selective
CHEMBL467035_472282	Nc1nc(c2occc2)c3nnn(CC4CCCCC4)c3n1	6.86	8.395	semi-selective
CHEMBL467867_472216	Nc1nc(c2cncs2)c3nnn(Cc4ccccc4F)c3n1	6.05	7.51	semi-selective
CHEMBL511405_472214	Nc1nc(c2cccs2)c3nnn(Cc4ccccc4F)c3n1	6.81	8.09	semi-selective
CHEMBL468701_472213	Nc1nc(c2occn2)c3nnn(Cc4ccccc4F)c3n1	6.22	7.39	semi-selective
CHEMBL505787_472211	Cc1csc(n1)c2nc(N)nc3c2nnn3Cc4ccccc4F	6.69	8.66	semi-selective
CHEMBL508558_471448	Nc1nc(c2nccs2)c3nnn(Cc4ccccc4F)c3n1	6.26	8.07	semi-selective
CHEMBL461858_471447	Nc1nc(c2cc[nH]n2)c3nnn(Cc4ccccc4F)c3n1	5.78	6.62	semi-selective
CHEMBL517278_471445	Nc1nc(c2occc2)c3nnn(Cc4ccccc4F)c3n1	6.98	8.57	semi-selective
CHEMBL459312_471444	Nc1nc(c2occc2)c3nn[nH]c3n1	5.44	6.71	semi-selective
CHEMBL460596_472360	CC(C)NC(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	6.14	7.97	semi-selective
CHEMBL518178_472359	NC(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	6.16	7.96	semi-selective
CHEMBL506511_472290	Nc1nc(c2occc2)c3nnn(Cc4cccc(O)c4)c3n1	6.5	8.4	semi-selective
CHEMBL517429_472289	COC(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	6.98	8.39	semi-selective
CHEMBL505977_472288	Nc1nc(c2occc2)c3nnn(Cc4ccc(cc4)[N+](=O)[O-])c3n1	6.11	7.55	semi-selective
CHEMBL475455_476607	Nc1ncnc2c1nc(Br)n2CCCO	6	7.07	semi-selective
CHEMBL560904_556432	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccc3Cl	7.14	8.59	semi-selective
CHEMBL551368_565205	Cc1ccccc1CNC(=O)c2cc(nc(N)n2)c3occc3	7.14	8.66	semi-selective
CHEMBL553449_554695	Cc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)c1	7.42	8.59	semi-selective
CHEMBL557696_567029	Cc1ccc(CNC(=O)c2cc(nc(N)n2)c3occc3)cc1	6.99	8.02	semi-selective
CHEMBL556083_563425	COc1ccccc1CNC(=O)c2cc(nc(N)n2)c3occc3	7.46	8.46	semi-selective
CHEMBL549885_563438	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccn3	6.91	8.37	semi-selective
CHEMBL571672_565218	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccnc3	6.91	8.03	semi-selective
CHEMBL558291_567046	Nc1nc(cc(n1)c2occc2)C(=O)NCc3occc3	6.67	7.85	semi-selective
CHEMBL551373_565219	Nc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)n1	6.88	8.16	semi-selective
CHEMBL538949_565220	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccc(CO)n3	6.59	8.03	semi-selective
CHEMBL557624_563405	Nc1nc(NC(=O)c2ccccc2)c(c(n1)c3occc3)[N+](=O)[O-]	5.69	6.51	semi-selective
CHEMBL540156_554673	Nc1nc(NC(=O)c2ccncc2)c(c(n1)c3occc3)[N+](=O)[O-]	5.7	6.82	semi-selective
CHEMBL562421_559906	Nc1nc(NC(=O)c2ccccc2F)c(c(n1)c3occc3)[N+](=O)[O-]	6.51	7.64	semi-selective
CHEMBL563034_561740	COc1ccccc1C(=O)Nc2nc(N)nc(c3occc3)c2[N+](=O)[O-]	6.11	6.77	semi-selective
CHEMBL561163_558124	Nc1nc(NC(=O)c2ccccc2OC(F)(F)F)c(c(n1)c3occc3)[N+](=O)[O-]	6.53	7.8	semi-selective
CHEMBL424869_346718	CCCc1nc2[nH]c(nc(c3ccccc3)c2n1)c4ccccc4	8.36	6.78	semi-selective
CHEMBL205194_346748	Cc1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2	8.4	6.54	semi-selective
CHEMBL205586_346742	Clc1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2	7.57	6.5	semi-selective
CHEMBL209217_349906	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(CCc4ccccc4)c3	7.77	6.24	semi-selective
CHEMBL380176_349622	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cn[nH]c3	7.7	6.64	semi-selective
CHEMBL304726_103067	COc1ccc(NC(=O)Nc2nc3nn(CC=C)cc3c4nc(nn24)c5occc5)cc1	5.82	6.75	semi-selective
CHEMBL359379_238233	COc1ccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c5nc(nn25)c6occc6)cc1	6.59	5.69	semi-selective
CHEMBL342059_238513	Cn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	7	8.55	semi-selective
CHEMBL144972_238844	Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c4nc(nn14)c5occc5	6.61	6.46	semi-selective
CHEMBL352345_276124	CCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1	6.46	6.82	semi-selective
CHEMBL164905_274806	CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.49	6.85	semi-selective
CHEMBL352073_276093	CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.4	6.8	semi-selective
CHEMBL166684_275973	CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n4nc(nc24)c5occc5)n1	6.55	7.62	semi-selective
CHEMBL164509_274950	CCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.4	7.47	semi-selective
CHEMBL349464_275242	CCCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.46	6.51	semi-selective
CHEMBL165778_274922	CCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.43	7.38	semi-selective
CHEMBL418564_29116	CN1CCN(CC1)S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2	6.43	8.42	semi-selective
CHEMBL217085_361734	CCCCNC(=O)[C@@H]1CC[C@H](CC1)c2nc3C(=O)N(CCC)C(=O)N(CCC)c3[nH]2	7.34	5.65	semi-selective
CHEMBL142926_238388	COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c4nc(nn24)c5occc5)cc1	6.52	5.99	semi-selective
CHEMBL164381_276127	CCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n4nc(nc24)c5occc5)n1	6.4	6.85	semi-selective
CHEMBL3754333_2057902	CNc1nc(NC2CCCCC2)n3nc(nc3n1)c4occc4	6.44	6.85	semi-selective
CHEMBL214228_361725	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@@H](COCc4ccccc4)CC3	6.77	5.57	semi-selective
CHEMBL387440_361742	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@H](CC3)C(=O)NCCN(C)C	7.92	6.78	semi-selective
CHEMBL274199_361774	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@H](CC3)NC(=O)OCc4ccccc4	6.96	5.53	semi-selective
CHEMBL217179_361668	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)O	7.48	5.97	semi-selective
CHEMBL217541_361669	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCCN(C)C	8.22	6.88	semi-selective
CHEMBL424908_361681	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCC(=O)OC	8.1	6.17	semi-selective
CHEMBL384257_361708	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCCC(=O)OC	7.66	5.85	semi-selective
CHEMBL385856_361717	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)N5CCC(CC5)C(=O)O	7.02	5.11	semi-selective
CHEMBL220118_368940	Nc1nc(cc(c2ccc(F)cc2)c1C#N)C3CC3	6.06	6.98	semi-selective
CHEMBL203660_339873	C[n+]1cccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)c1	6.48	7.38	semi-selective
CHEMBL383689_339874	C[n+]1ccccc1NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	6.4	7.19	semi-selective
CHEMBL203060_340196	Cn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n4nc(nc24)c5occc5)n1	6.26	7.13	semi-selective
CHEMBL381729_346744	c1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2	8.39	7.28	semi-selective
CHEMBL438827_361743	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CO)(CC3)CC4	7.8	6.38	semi-selective
CHEMBL216517_361752	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C=O	7.82	6.1	semi-selective
CHEMBL426504_349104	CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.42	6.54	semi-selective
CHEMBL210271_349423	CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3	6.24	6.92	semi-selective
CHEMBL261722_430291	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.34	6.7	semi-selective
CHEMBL251870_422417	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.785	6.4	semi-selective
CHEMBL426530_368930	COc1ccc(cn1)c2cccc(c2)c3nc(N)nc(SC)n3	6.08	7.64	semi-selective
CHEMBL220445_368929	CCSc1nc(N)nc(n1)c2ccccc2	7.17	8.3	semi-selective
CHEMBL211183_351350	Nc1cccc2N3C(=O)N(N=C3C(=Nc12)NC(=O)c4ccccc4)c5ccccc5	7.01	5.31	semi-selective
CHEMBL380284_349327	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(Cl)cc4)c3	8.16	7.06	semi-selective
CHEMBL2113095_1385346	N#Cc1cccc(c1)c2nc(Nc3cnccn3)sc2n4ccnc4	7.34	6.46	semi-selective
CHEMBL2113096_1385347	Cc1nccn1c2sc(Nc3cnccn3)nc2c4cccc(c4)C#N	6.71	5.78	semi-selective
CHEMBL365026_315994	C1CCCC(CCC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24	5.35	4.34	semi-selective
CHEMBL368442_302671	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5cccc(Cl)c5)cc3	8.19	6.39	semi-selective
CHEMBL262353_433096	CCN(CC)c1nc2ccccc2n3nc(nc13)c4occc4	6.87	6.4	semi-selective
CHEMBL258848_433132	COCCCNc1nc2ccccc2n3nc(nc13)c4occc4	7.13	6.43	semi-selective
CHEMBL270355_440545	CN(C)[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.58	8.4	semi-selective
CHEMBL406397_440546	Cc1oc(cc1)c2nc(NC(=O)CN3CCCC3)cc(n2)n4nc(C)cc4C	6.46	8.07	semi-selective
CHEMBL271786_439973	COC1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	5.92	7.82	semi-selective
CHEMBL261176_440012	Cc1oc(cc1)c2nc(NC(=O)CN3CCOCC3)cc(n2)n4nc(C)cc4C	6.3	8.24	semi-selective
CHEMBL409460_440015	CN(C)C[C@@H]1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	7.15	8.82	semi-selective
CHEMBL429428_440059	CN(C)C[C@H]1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.05	8	semi-selective
CHEMBL428605_431751	COc1cc(OCC(=O)N2CCN(CC2)c3ccccc3)ccc1c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4	6.27	5.15	semi-selective
CHEMBL412112_431129	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(cc5)C(F)(F)F)cc3	7.05	6.49	semi-selective
CHEMBL258849_433133	COCCNc1nc2ccccc2n3nc(nc13)c4occc4	6.52	5.51	semi-selective
CHEMBL259178_433166	CC(O)CNc1nc2ccccc2n3nc(nc13)c4occc4	8.4	7.32	semi-selective
CHEMBL180236_302622	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccc(C)cc5)cc3	6.95	6	semi-selective
CHEMBL196436_325280	Nc1nc(c2occc2)c3ncn(Cc4ccccc4)c3n1	5.48	7.43	semi-selective
CHEMBL410066_431249	COc1cc(OCC(=O)N2CCc3ccccc3C2)ccc1c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4	6.57	4.92	semi-selective
CHEMBL271753_439457	CCCOc1cc(NC(=O)CC)nc(SCCC)n1	5.84	7.15	semi-selective
CHEMBL263370_432996	O=C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5occc5	6.7	6.4	semi-selective
CHEMBL351075_274614	CCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n4nc(nc24)c5occc5)n1	6.52	7.92	semi-selective
CHEMBL572765_275377	Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.16	6.92	semi-selective
CHEMBL164686_274831	Cn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.13	6.85	semi-selective
CHEMBL349019_274974	Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1	6.41	6.85	semi-selective
CHEMBL196375_327803	Nc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccccc3	6.2	6.8	semi-selective
CHEMBL198200_329554	Cn1c(nc2c(N)nccc12)n3nccn3	5.98	7.29	semi-selective
CHEMBL197682_329555	Cc1cc2c(nc(n2C)n3nccn3)c(N)n1	6.47	6.92	semi-selective
CHEMBL200636_331823	c1ccc2nc(cnc2c1)c3nc4ccccc4[nH]3	7.3	6.25	semi-selective
CHEMBL194331_327860	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccccc3	6.2	7.52	semi-selective
CHEMBL195522_327865	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccc(Cl)cc3	5.79	6.82	semi-selective
CHEMBL194704_327886	CC1CCC(CC1)NC(=O)c2cnc3nc(C)ccc3c2O	5.25	6.44	semi-selective
CHEMBL196665_327894	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccc(F)cc3	5.78	6.94	semi-selective
CHEMBL194956_327903	Cc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1	5.8	6.8	semi-selective
CHEMBL383134_327913	CC(NC(=O)c1cnc2nc(C)ccc2c1O)c3ccccc3	6.14	6.94	semi-selective
CHEMBL349240_274832	CCCCn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1	6.39	6.83	semi-selective
CHEMBL164992_276092	COc1cccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)c1	6.3	6.8	semi-selective
CHEMBL351211_274830	COc1ccccc1NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	6.35	6.75	semi-selective
CHEMBL167753_276054	Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.37	6.75	semi-selective
CHEMBL164281_276027	Cn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1	6.4	6.7	semi-selective
CHEMBL165600_275456	CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1	6.3	7.4	semi-selective
CHEMBL352796_276022	CCn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1	6.49	7.4	semi-selective
CHEMBL348925_275312	Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1	6.22	7	semi-selective
CHEMBL351285_275343	Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	6.14	6.96	semi-selective
CHEMBL350205_274951	CCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1	6.46	7.3	semi-selective
CHEMBL164685_276222	CCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.22	7.22	semi-selective
CHEMBL165044_276175	CCn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.35	7.28	semi-selective
CHEMBL385372_361670	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CC5CC(C3)C(C5)C4	8.1	6.17	semi-selective
CHEMBL216269_361728	CCCN1C(=O)N2C[C@H](N=C2c3[nH]c(nc13)C45CCC(O)(CC4)CC5)C(C)C	7.46	5.8	semi-selective
CHEMBL198461_331844	CCc1nc2c3[nH]c(CC)nc3c4[nH]c(CC)nc4c2[nH]1	7.34	6.14	semi-selective
CHEMBL200780_335252	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(CC(=O)Nc4ccccc4Cl)c3	6.99	5.82	semi-selective
CHEMBL2165804_1429245	CC(C)N1C=C(C=CC1=O)c2ncc(N)nc2c3ccc(F)cc3	8.05	8.75	A1AR/A2AAR dataset
CHEMBL1095488_628703	Nc1nc(c2ccccc2)c3C(=O)c4ccc(OCCN5CCOCC5)cc4c3n1	7.32	8.19	A1AR/A2AAR dataset
CHEMBL1087185_629659	CN1CCN(CC1)C(=O)c2ccc3C(=O)c4c(nc(N)nc4c3c2)c5ccccc5	7.23	8.09	A1AR/A2AAR dataset
CHEMBL2165802_1429243	Nc1nc(c2ccccc2)c3C(=O)c4ccc(cc4c3n1)C(=O)c5cccnc5	8.75	9.3	A1AR/A2AAR dataset
CHEMBL2165801_1429242	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cnccc5Cl)cc4c3n1	9.3	10	A1AR/A2AAR dataset
CHEMBL2165800_1429241	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5ccncc5F)cc4c3n1	8.6	9.16	A1AR/A2AAR dataset
CHEMBL2165799_1429240	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cncc(F)c5)cc4c3n1	8.22	8.89	A1AR/A2AAR dataset
CHEMBL2165808_1429249	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cncc(c5)C#N)cc4c3n1	8.28	8.85	A1AR/A2AAR dataset
CHEMBL2165807_1429248	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cccnc5)cc4c3n1	8.62	9.52	A1AR/A2AAR dataset
CHEMBL1087189_629001	Nc1nc(c2ccccc2)c3C(=O)c4ccc(CN5CCCC5)cc4c3n1	7.77	8.39	A1AR/A2AAR dataset
CHEMBL207524_349068	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(C)cc4)c3	7.42	7.1	A1AR/A2AAR dataset
CHEMBL2181151_1441973	CC[C@H](C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.89	6.61	A1AR/A2AAR dataset
CHEMBL261177_440014	CC(=O)N1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	6.27	8.44	A1AR/A2AAR dataset
CHEMBL135719_224479	O=C(Cc1cccc2ccccc12)Nc3nc4nn(CCc5ccccc5)cc4c6nc(nn36)c7occc7	7.05	7.26	A1AR/A2AAR dataset
CHEMBL3596504_1953448	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cccc(F)c5)nc23	5.86	8.28	A1AR/A2AAR dataset
CHEMBL260209_427690	Nc1nc(c2occc2)c3ncn(Cc4ccccc4F)c3n1	5.84	8.3	A1AR/A2AAR dataset
CHEMBL2181965_1442795	CCCN1C(=O)N2CCN=C2c3[nH]c(nc13)c4ccc(Br)cc4	5.75	6.33	A1AR/A2AAR dataset
CHEMBL88147_142294	Clc1ccc2nc(NC(=O)Cc3ccccc3)n4nc(nc4c2c1)c5occc5	6.64	7.6	A1AR/A2AAR dataset
CHEMBL2180909_1441729	Cn1cc2c(nc(N3CCOCC3)n4nc(nc24)c5occc5)n1	5.62	5.78	A1AR/A2AAR dataset
CHEMBL2180908_1441728	CN1CCN(CC1)c2nc3nn(C)cc3c4nc(nn24)c5occc5	4.82	5.11	A1AR/A2AAR dataset
CHEMBL2180907_1441727	Cn1cc2c(nc(N3CCCCC3)n4nc(nc24)c5occc5)n1	5.67	6.45	A1AR/A2AAR dataset
CHEMBL2180926_1441746	CCN(CCO)c1nc2nn(C)cc2c3nc(nn13)c4occc4	4.82	5.19	A1AR/A2AAR dataset
CHEMBL2180925_1441745	Cn1cc2c(nc(N(Cc3ccccc3)Cc4ccccc4)n5nc(nc25)c6occc6)n1	6.15	5.94	A1AR/A2AAR dataset
CHEMBL2180924_1441744	CN(Cc1ccccc1)c2nc3nn(C)cc3c4nc(nn24)c5occc5	6.25	5.97	A1AR/A2AAR dataset
CHEMBL2180923_1441743	CN(C1CCCCC1)c2nc3nn(C)cc3c4nc(nn24)c5occc5	5.99	5.56	A1AR/A2AAR dataset
CHEMBL2180922_1441742	CCCCCN(CCCCC)c1nc2nn(C)cc2c3nc(nn13)c4occc4	5.48	5.13	A1AR/A2AAR dataset
CHEMBL2180921_1441741	CCN(CC)c1nc2nn(C)cc2c3nc(nn13)c4occc4	5.84	6.1	A1AR/A2AAR dataset
CHEMBL2165805_1429246	C[C@@H]1CCC(C)N1Cc2ccc3C(=O)c4c(nc(N)nc4c3c2)c5ccccc5	7.43	7.88	A1AR/A2AAR dataset
CHEMBL1487093_910977	Nc1nc(nc(n1)c2ccccc2O)c3ccccc3	8.14	7.37	A1AR/A2AAR dataset
CHEMBL2180917_1441737	COCCNc1nc2nn(C)cc2c3nc(nn13)c4occc4	5.62	6.39	A1AR/A2AAR dataset
CHEMBL2180912_1441732	Cn1cc2c(nc(NC(CO)CO)n3nc(nc23)c4occc4)n1	6.19	6.22	A1AR/A2AAR dataset
CHEMBL2180911_1441731	CCC(CO)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.66	6.68	A1AR/A2AAR dataset
CHEMBL2181143_1441965	Cn1cc2c(nc(NCCCO)n3nc(nc23)c4occc4)n1	6.67	6.81	A1AR/A2AAR dataset
CHEMBL2181140_1441962	CC(CCc1ccccc1)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	6.88	6.83	A1AR/A2AAR dataset
CHEMBL3764081_2068979	Nc1nc(C(=O)NCc2cncc3ccccc23)c4cccc(F)c4n1	7.11	7.57	A1AR/A2AAR dataset
CHEMBL3764552_2068981	Nc1nc(C(=O)NCc2ccc3ccccc3n2)c4cccc(F)c4n1	7.11	7.82	A1AR/A2AAR dataset
CHEMBL3763374_2068982	COc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12	7.16	7.82	A1AR/A2AAR dataset
CHEMBL3764812_2068983	CCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12	6.6	7.14	A1AR/A2AAR dataset
CHEMBL3763829_2068985	Nc1nc(C(=O)NCc2cccc3c(ccnc23)C(=O)N4CCN(CC4)c5ccccc5)c6cccc(F)c6n1	5.22	5.81	A1AR/A2AAR dataset
CHEMBL3764736_2068719	Cn1nccc1c2cccc3c(nc(N)nc23)C(=O)NCc4cccc5cccnc45	5.22	5.99	A1AR/A2AAR dataset
CHEMBL3764338_2068721	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cc(Cl)cc(Cl)c4n1	7.3	8.18	A1AR/A2AAR dataset
CHEMBL3764613_2068723	Nc1nc(C(=O)NCc2ccccc2)c3cccc(F)c3n1	6.925	7.81	A1AR/A2AAR dataset
CHEMBL341852_239376	Clc1cccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c5nc(nn25)c6occc6)c1	6.41	5.44	A1AR/A2AAR dataset
CHEMBL3828238_2095350	OC[C@@H]1CCCN1c2ncnc3sc(Nc4ccc(Cl)cc4)nc23	6.2	6.33	A1AR/A2AAR dataset
CHEMBL3828306_2095351	COc1ccc(Nc2nc3c(ncnc3s2)N4CCC[C@H]4CO)cc1	6.15	5.96	A1AR/A2AAR dataset
CHEMBL3828388_2095353	Cc1ccc(Nc2nc3c(ncnc3s2)N4CCC[C@H]4CO)cc1	6.4	6.5	A1AR/A2AAR dataset
CHEMBL3828448_2095356	OC[C@@H]1CCCN1c2ncnc3sc(Nc4c(F)cccc4F)nc23	5.1	5.49	A1AR/A2AAR dataset
CHEMBL3827583_2095570	CCN1C(=O)N(CC)c2nc3N(CCc4ccc(O)cc4)CCCn3c2C1=O	5.7	5.66	A1AR/A2AAR dataset
CHEMBL3827331_2095576	CCCCN1C(=O)N(CCCC)c2nc3N(CCc4ccc(OCCN(CC)CC)cc4)CCCn3c2C1=O	5.81	6.26	A1AR/A2AAR dataset
CHEMBL3088337_1605824	Clc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1	4.6	5.57	A1AR/A2AAR dataset
CHEMBL3828648_2095267	Fc1cccc(F)c1Nc2nc3c(Cl)ncnc3s2	4.75	5.09	A1AR/A2AAR dataset
CHEMBL3828047_2095268	Clc1ncnc2sc(Nc3cccc(Br)c3)nc12	4.9	5.53	A1AR/A2AAR dataset
CHEMBL3088338_1605825	Clc1ncnc2sc(NC(=O)c3ccccc3)nc12	5.14	5.82	A1AR/A2AAR dataset
CHEMBL3088349_1605836	CCN(CC)c1ncnc2sc(Nc3ccc(Cl)cc3)nc12	4.78	4.95	A1AR/A2AAR dataset
CHEMBL3827396_2095360	COc1cc(Nc2nc3c(ncnc3s2)N4CCC[C@H]4CO)cc(OC)c1OC	6.01	6.48	A1AR/A2AAR dataset
CHEMBL3765164_2068977	Nc1nc(C(=O)NCc2cccc3CNC(=O)c23)c4cccc(F)c4n1	8.27	8.75	A1AR/A2AAR dataset
CHEMBL3827623_2095556	CCCN1C(=O)N(CCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN5CCCC5)cc4	5.7	5.62	A1AR/A2AAR dataset
CHEMBL3827598_2095560	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN(C)C)cc4	6.27	5.99	A1AR/A2AAR dataset
CHEMBL3827187_2095561	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN(CC)CC)cc4	5.92	6	A1AR/A2AAR dataset
CHEMBL3827074_2095562	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN5CCCC5)cc4	6.18	6.18	A1AR/A2AAR dataset
CHEMBL3827201_2095563	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN5CCCCC5)cc4	6.15	6.04	A1AR/A2AAR dataset
CHEMBL3797284_2083673	Nc1nc(nc2cn(nc12)c3ccccc3)c4occc4	6.69	6.71	A1AR/A2AAR dataset
CHEMBL3800254_2083697	Cc1oc(cc1)c2nc(N)c3nn(Cc4cccc(O)c4)cc3n2	7.19	7.85	A1AR/A2AAR dataset
CHEMBL3799921_2083696	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4O)cc3n2	6.96	7.42	A1AR/A2AAR dataset
CHEMBL3799848_2083695	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4Cl)cc3n2	7.22	8.21	A1AR/A2AAR dataset
CHEMBL3798214_2083694	Cc1oc(cc1)c2nc(N)c3nn(Cc4cccc(F)c4)cc3n2	6.6	7.29	A1AR/A2AAR dataset
CHEMBL163968_275241	CCCCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.22	6.4	A1AR/A2AAR dataset
CHEMBL3799351_2083691	COc1ccccc1Cn2cc3nc(nc(N)c3n2)c4oc(C)cc4	7.75	8.44	A1AR/A2AAR dataset
CHEMBL3763766_2068968	C[C@@H](NC(=O)c1nc(N)nc2c(F)cccc12)c3cccc4cccnc34	7.24	8.17	A1AR/A2AAR dataset
CHEMBL3765449_2068970	Nc1nc(C(=O)NCc2cccc3ccccc23)c4cccc(F)c4n1	7.05	8	A1AR/A2AAR dataset
CHEMBL3763972_2068972	Nc1nc(C(=O)NCc2cccc3OCCOc23)c4cccc(F)c4n1	6.99	7.7	A1AR/A2AAR dataset
CHEMBL3764687_2068975	CCn1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12	7.62	8.51	A1AR/A2AAR dataset
CHEMBL3765062_2068976	Nc1nc(C(=O)NCc2cccc3cc[nH]c23)c4cccc(F)c4n1	7.27	8.09	A1AR/A2AAR dataset
CHEMBL3797433_2083676	Cc1oc(cc1)c2nc(N)c3nn(cc3n2)c4ccccc4	7.38	7	A1AR/A2AAR dataset
CHEMBL3818884_2090502	Oc1cccc2C=C(C(=O)Oc12)c3cccs3	5.47	5.13	A1AR/A2AAR dataset
CHEMBL3819594_2090503	Oc1ccc2C=C(C(=O)Oc2c1O)c3cccs3	5.49	5	A1AR/A2AAR dataset
CHEMBL3819227_2090504	Oc1cccc2C=C(C(=O)Oc12)c3ccsc3	5.23	5.01	A1AR/A2AAR dataset
CHEMBL3818574_2090505	Oc1ccc2C=C(C(=O)Oc2c1O)c3ccsc3	5.47	4.83	A1AR/A2AAR dataset
CHEMBL3818390_2090507	Oc1ccc2C=C(C(=O)Oc2c1O)c3cc(Br)cs3	4.79	4.91	A1AR/A2AAR dataset
CHEMBL2312725_1511774	Nc1nc2ccccc2c3cc(nn13)c4occc4	7.46	7.1	A1AR/A2AAR dataset
CHEMBL2180929_1441749	Cn1cc2c(nc(NC3C4CC5CC(CC3C5)C4)n6nc(nc26)c7occc7)n1	6.13	6.07	A1AR/A2AAR dataset
CHEMBL2181161_1441983	Cn1cc2c(nc(NC3CCCCC3)n4nc(nc24)c5occc5)n1	6.78	6.63	A1AR/A2AAR dataset
CHEMBL2181160_1441982	Cn1cc2c(nc(NC3CCCC3)n4nc(nc24)c5occc5)n1	7.1	6.89	A1AR/A2AAR dataset
CHEMBL2181159_1441981	Cn1cc2c(nc(NC3CCC3)n4nc(nc24)c5occc5)n1	6.77	7.08	A1AR/A2AAR dataset
CHEMBL2181158_1441980	Cn1cc2c(nc(NC3CC3)n4nc(nc24)c5occc5)n1	6.68	6.95	A1AR/A2AAR dataset
CHEMBL2382435_1561854	COc1cccc(CCCC(=O)NC2=Nc3ccccc3C(=O)S2)c1	6.67	6.94	A1AR/A2AAR dataset
CHEMBL2391835_1565411	Cc1sc2nc(nc(N)c2c1C)c3sc(NC(=O)c4occc4)nc3c5ccccc5	4.92	5.23	A1AR/A2AAR dataset
CHEMBL2391847_1565423	Cc1sc2nc(nc(N)c2c1C)c3sc(NC(=O)c4ccccc4)nc3c5ccccc5	5.14	5.31	A1AR/A2AAR dataset
CHEMBL2391842_1565418	COc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(s2)C(=O)c4nc(N)nc(n4)N(C)C	4.98	5.7	A1AR/A2AAR dataset
CHEMBL2391843_1565419	CN(C)c1nc(N)nc(n1)c2sc(NC(=O)c3ccc(C)cc3)nc2c4ccccc4	5.44	6.25	A1AR/A2AAR dataset
CHEMBL2181152_1441974	CC[C@@H](C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.78	6.57	A1AR/A2AAR dataset
CHEMBL2181150_1441972	CCC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.88	6.61	A1AR/A2AAR dataset
CHEMBL2181149_1441971	CC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.48	6.41	A1AR/A2AAR dataset
CHEMBL2181147_1441969	CNc1nc2nn(C)cc2c3nc(nn13)c4occc4	5.71	6.43	A1AR/A2AAR dataset
CHEMBL2181146_1441968	CCOc1nc2nn(C)cc2c3nc(nn13)c4occc4	5.11	5.21	A1AR/A2AAR dataset
CHEMBL2181144_1441966	Cn1cc2c(nc(Cl)n3nc(nc23)c4occc4)n1	5.18	4.52	A1AR/A2AAR dataset
CHEMBL2261733_1479566	O=C1CC(CC2=C1C=C(C(=O)N2)S(=O)(=O)c3ccccc3)c4ccccc4	5.11	5.16	A1AR/A2AAR dataset
CHEMBL1770311_1142611	Clc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)Cc6ccccc6)n3n2	6.03	5.51	A1AR/A2AAR dataset
CHEMBL808_52874	Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1	5.01	5.09	A1AR/A2AAR dataset
CHEMBL434063_244653	CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4ccccn4	5.06	4.68	A1AR/A2AAR dataset
CHEMBL44_2658	Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O	4.94	5.01	A1AR/A2AAR dataset
CHEMBL104_13494	Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4	5.11	5.15	A1AR/A2AAR dataset
CHEMBL411_860	CC\C(=C(\CC)/c1ccc(O)cc1)\c2ccc(O)cc2	5.78	5.3	A1AR/A2AAR dataset
CHEMBL1795502_1158542	Cn1cc2c3cccc(OCc4ccccc4)c3nc(N)c2n1	6.01	6.13	A1AR/A2AAR dataset
CHEMBL1800791_1161859	CC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(OCc6ccccc6)nn5C	5.59	5.7	A1AR/A2AAR dataset
CHEMBL1800792_1161860	CCC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(OCc6ccccc6)nn5C	5.78	5.67	A1AR/A2AAR dataset
CHEMBL1800862_1161931	CCC1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4onc(OC)c4	5.52	5.82	A1AR/A2AAR dataset
CHEMBL1834622_1178668	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5ccc(Cl)cc5)n1	5.26	6.01	A1AR/A2AAR dataset
CHEMBL1834624_1178670	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5ccc(cc5)C(F)(F)F)n1	4.89	4.44	A1AR/A2AAR dataset
CHEMBL1834630_1178676	COc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5ccc(Cl)cc5)cc1	5.19	5.84	A1AR/A2AAR dataset
CHEMBL2181157_1441979	Cn1cc2c(nc(NC(C)(C)C(C)(C)C)n3nc(nc23)c4occc4)n1	6.01	5.49	A1AR/A2AAR dataset
CHEMBL2181156_1441978	CCCCC(CC)CNc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.22	6.29	A1AR/A2AAR dataset
CHEMBL2322918_1517071	Nc1nc(Cc2ccccc2)nc3cn(nc13)c4ccccc4	6.82	6.96	A1AR/A2AAR dataset
CHEMBL2322916_1517069	Cc1nc(N)c2nn(cc2n1)c3ccccc3	7.16	6.61	A1AR/A2AAR dataset
CHEMBL2347374_1529202	CCOc1cccc2C=C(C(=O)NCc3ccccn3)C(=N)Oc12	6.4	6.13	A1AR/A2AAR dataset
CHEMBL1170525_647514	CNC(=O)CN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12	6.1	6.48	A1AR/A2AAR dataset
CHEMBL2377100_1558944	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ccccn4	5.43	6.23	A1AR/A2AAR dataset
CHEMBL2377085_1558929	Cn1cnc(c1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	5.63	6.27	A1AR/A2AAR dataset
CHEMBL2377094_1558938	CC(c1ccccc1)c2cc3c(N)nc(nc3s2)c4cccc(c4)C#N	5.75	6.47	A1AR/A2AAR dataset
CHEMBL2377087_1558931	Nc1nc(nc2sc(cc12)c3ccccc3)c4ccccc4	6.63	6.68	A1AR/A2AAR dataset
CHEMBL2311741_1510780	COc1cccc(c1)c2cc(NC(=O)C)nc(n2)c3cccc(OC)c3	7.65	7.31	A1AR/A2AAR dataset
CHEMBL2151264_1421930	O=C(COCc1ccccc1)Nc2nc(n[nH]2)c3ccccc3	5.09	5.3	A1AR/A2AAR dataset
CHEMBL2151118_1421782	Cc1ccc(cc1)c2n[nH]c(NC(=O)COc3ccccc3)n2	5.19	5.44	A1AR/A2AAR dataset
CHEMBL2151126_1421790	CCCC(=O)Nc1nc(n[nH]1)c2ccccc2	6.1	5.96	A1AR/A2AAR dataset
CHEMBL2151127_1421791	O=C(Nc1nc(n[nH]1)c2ccccc2)C3CCCO3	5.5	5.23	A1AR/A2AAR dataset
CHEMBL2151128_1421792	O=C(Nc1nc(n[nH]1)c2ccccc2)c3ccccc3	5.72	6.4	A1AR/A2AAR dataset
CHEMBL2153614_1424304	CN1C(=O)N(C)c2nc3N(CCC4=CCCCC4)CCCn3c2C1=O	5.16	6.03	A1AR/A2AAR dataset
CHEMBL2151249_1421915	C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.96	6	A1AR/A2AAR dataset
CHEMBL2151250_1421916	C[C@@H](Oc1ccccc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.28	6	A1AR/A2AAR dataset
CHEMBL2151252_1421918	C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.41	5.4	A1AR/A2AAR dataset
CHEMBL2151253_1421919	C[C@@H](Oc1ccccc1F)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.43	6	A1AR/A2AAR dataset
CHEMBL1093270_622934	CCCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4	6.64	9.42	A1AR/A2AAR dataset
CHEMBL2151256_1421922	Cc1cccc(OCC(=O)Nc2nc(n[nH]2)c3ccccc3)c1	5.64	5.7	A1AR/A2AAR dataset
CHEMBL2180920_1441740	CCCCN(C)c1nc2nn(C)cc2c3nc(nn13)c4occc4	5.98	5.86	A1AR/A2AAR dataset
CHEMBL2180919_1441739	CN(C)c1nc2nn(C)cc2c3nc(nn13)c4occc4	5.32	5.99	A1AR/A2AAR dataset
CHEMBL2071046_1361202	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCc4ccc(F)cc4)n5nc(nc25)c6occc6)n1	6.39	5.49	A1AR/A2AAR dataset
CHEMBL2071047_1361203	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCc4ccc(Cl)cc4)n5nc(nc25)c6occc6)n1	6.21	5.94	A1AR/A2AAR dataset
CHEMBL2071048_1361204	Cc1ccc(CNC(=O)N2CCC(CC2)NC(=O)Nc3nc4nn(C)cc4c5nc(nn35)c6occc6)cc1	6.4	5.55	A1AR/A2AAR dataset
CHEMBL2071050_1361206	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)Nc4ccncc4)n5nc(nc25)c6occc6)n1	5.89	5.73	A1AR/A2AAR dataset
CHEMBL2071051_1361207	CN1CCN(CC1)C(=O)N2CCC(CC2)NC(=O)Nc3nc4nn(C)cc4c5nc(nn35)c6occc6	5.95	5.89	A1AR/A2AAR dataset
CHEMBL2070882_1361036	CCCN1CCC(CC1)NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	5.55	5.92	A1AR/A2AAR dataset
CHEMBL2070883_1361037	Cn1cc2c(nc(NC(=O)NC3CCN(CC=C)CC3)n4nc(nc24)c5occc5)n1	5.47	5.85	A1AR/A2AAR dataset
CHEMBL2070884_1361038	Cn1cc2c(nc(NC(=O)NC3CCN(CC#C)CC3)n4nc(nc24)c5occc5)n1	6.1	6.1	A1AR/A2AAR dataset
CHEMBL2070885_1361039	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccccc4)CC3)n5nc(nc25)c6occc6)n1	5.81	6.28	A1AR/A2AAR dataset
CHEMBL2071038_1361193	CCOC(=O)CN1CCC(CC1)NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	6.46	5.97	A1AR/A2AAR dataset
CHEMBL2151261_1421927	Cc1cc(C)cc(OCC(=O)Nc2nc(n[nH]2)c3ccccc3)c1	5.8	5.5	A1AR/A2AAR dataset
CHEMBL2151262_1421928	C[C@@H](Sc1ccccc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.48	5.66	A1AR/A2AAR dataset
CHEMBL2377088_1558932	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ccccc4	6.82	7.53	A1AR/A2AAR dataset
CHEMBL2377225_1559070	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4oc(cc4)C(F)F	5.52	7.6	A1AR/A2AAR dataset
CHEMBL2391844_1565420	CN(C)c1nc(N)nc(n1)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4	6.1	6.49	A1AR/A2AAR dataset
CHEMBL2391833_1565409	O=C(Nc1nc(c2ccccc2)c(s1)c3ccccn3)c4occc4	6.56	6.71	A1AR/A2AAR dataset
CHEMBL2398485_1569007	Cn1c(nc2c(N)nc(CCCCO)nc12)n3nccn3	6.82	7.28	A1AR/A2AAR dataset
CHEMBL2398484_1569006	C[C@@H](O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.47	8.13	A1AR/A2AAR dataset
CHEMBL2398483_1569005	C[C@H](O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.28	7.72	A1AR/A2AAR dataset
CHEMBL2398482_1569004	CC(O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.545	8.09	A1AR/A2AAR dataset
CHEMBL2398480_1569002	CCCC(O)c1nc(N)c2nc(n(C)c2n1)n3nccn3	6.8	7.66	A1AR/A2AAR dataset
CHEMBL2377233_1559078	Cc1csc(n1)c2nc(N)c3cc(Cc4ccccc4F)sc3n2	7.54	8.01	A1AR/A2AAR dataset
CHEMBL2377232_1559077	Cc1csc(n1)c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2	7.31	8.16	A1AR/A2AAR dataset
CHEMBL2377110_1558954	Cc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2	7.58	8.54	A1AR/A2AAR dataset
CHEMBL2377114_1558958	CC(C)c1oc(cc1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.55	6.78	A1AR/A2AAR dataset
CHEMBL2377099_1558943	COc1cccc(c1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.58	6.93	A1AR/A2AAR dataset
CHEMBL2377084_1558928	Cc1nc(cs1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.58	7.24	A1AR/A2AAR dataset
CHEMBL2377113_1558957	CCc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.65	7.31	A1AR/A2AAR dataset
CHEMBL2377097_1558941	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccc(F)c4	6.91	7.38	A1AR/A2AAR dataset
CHEMBL428086_430342	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4onc(n4)c5ccc(Cl)cc5)c3	6.04	5.42	A1AR/A2AAR dataset
CHEMBL410529_430373	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccc[n+]([O-])c4	5.95	5.71	A1AR/A2AAR dataset
CHEMBL427736_430375	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(c4)c5ccc(nc5)C(F)(F)F	5.89	5.64	A1AR/A2AAR dataset
CHEMBL259565_430374	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cnn(c3)c4ccc(nc4)C(F)(F)F	5.45	5.27	A1AR/A2AAR dataset
CHEMBL259772_430376	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccc(nc4)C(F)(F)F	5.6	5.65	A1AR/A2AAR dataset
CHEMBL260878_430404	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccc(C)nc4	5.82	6.17	A1AR/A2AAR dataset
CHEMBL261525_430405	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccccn4	6.39	6.39	A1AR/A2AAR dataset
CHEMBL258499_429977	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.2	5.96	A1AR/A2AAR dataset
CHEMBL261819_429976	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cnn(Cc4cccc(F)c4)c3	5.83	5.42	A1AR/A2AAR dataset
CHEMBL261817_429979	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cn[nH]c3	6.46	5.91	A1AR/A2AAR dataset
CHEMBL411452_429978	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5cccc(c5)C(F)(F)F)c4	6.66	6.57	A1AR/A2AAR dataset
CHEMBL408936_430008	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5ccccc5)c4	6.5	6.74	A1AR/A2AAR dataset
CHEMBL265213_430030	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	5.92	5.6	A1AR/A2AAR dataset
CHEMBL576351_568995	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	7.07	8.04	A1AR/A2AAR dataset
CHEMBL412747_430032	CN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5cccc(c5)C(F)(F)F)c4	6.78	6.51	A1AR/A2AAR dataset
CHEMBL259300_430051	CN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5cccc(F)c5)c4	6.73	7.14	A1AR/A2AAR dataset
CHEMBL259524_430055	CN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5ccccc5)c4	6.81	6.83	A1AR/A2AAR dataset
CHEMBL259129_430076	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.21	6.2	A1AR/A2AAR dataset
CHEMBL409852_430098	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.46	6.39	A1AR/A2AAR dataset
CHEMBL406775_430101	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cn[nH]c3	6.43	5.86	A1AR/A2AAR dataset
CHEMBL258507_430100	CCCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.37	6.32	A1AR/A2AAR dataset
CHEMBL427911_430104	CCCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.52	6.66	A1AR/A2AAR dataset
CHEMBL260976_430133	CCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.54	6.86	A1AR/A2AAR dataset
CHEMBL260975_430132	CCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.36	6.35	A1AR/A2AAR dataset
CHEMBL408266_430196	CCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.59	7.14	A1AR/A2AAR dataset
CHEMBL407969_430315	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cc(on4)c5ccc(cc5)C(F)(F)F)c3	5.66	5.63	A1AR/A2AAR dataset
CHEMBL405026_428340	Nc1nc(C(=O)c2cccs2)c3sccc3n1	6.74	7.64	A1AR/A2AAR dataset
CHEMBL264698_428479	FC(F)(F)c1nc(C(=O)c2ccccn2)c3sccc3n1	4.76	5.24	A1AR/A2AAR dataset
CHEMBL408869_427895	OC(c1ccccc1)c2cc(nc3ccccc23)C(F)(F)F	4.78	5.02	A1AR/A2AAR dataset
CHEMBL411685_427934	O[C@H]([C@@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F	5.07	5.6	A1AR/A2AAR dataset
CHEMBL172_303542	O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F	4.85	5.18	A1AR/A2AAR dataset
CHEMBL253753_427061	Clc1nc(c2cccs2)c3sccc3n1	5.69	6.41	A1AR/A2AAR dataset
CHEMBL260718_427485	OC[C@@H]1CCCN1c2nc(c3nccs3)c4sccc4n2	7.85	8.55	A1AR/A2AAR dataset
CHEMBL259342_430165	CCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.56	6.63	A1AR/A2AAR dataset
CHEMBL411329_427978	O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F	6.6	7.22	A1AR/A2AAR dataset
CHEMBL405235_428289	OCCCNc1nc(C(=O)c2cccs2)c3sccc3n1	7.5	8.09	A1AR/A2AAR dataset
CHEMBL405234_428288	OCCNc1nc(C(=O)c2cccs2)c3sccc3n1	7.85	8.37	A1AR/A2AAR dataset
CHEMBL404985_428337	CCNc1nc(C(=O)c2cccs2)c3sccc3n1	6.97	7.6	A1AR/A2AAR dataset
CHEMBL264435_428336	NNc1nc(C(=O)c2cccs2)c3sccc3n1	7.48	7.22	A1AR/A2AAR dataset
CHEMBL265695_427806	CCc1nc(c2occc2)c3sccc3n1	5.49	7.52	A1AR/A2AAR dataset
CHEMBL407638_427484	OCCNc1nc(c2nccs2)c3sccc3n1	7.24	7.75	A1AR/A2AAR dataset
CHEMBL407307_427541	CC(C)c1nc(c2nccs2)c3sccc3n1	6.68	8.85	A1AR/A2AAR dataset
CHEMBL406745_427547	CN(C)c1nc(c2cn[nH]c2)c3sccc3n1	5.26	5.51	A1AR/A2AAR dataset
CHEMBL407064_427601	CN(C)c1nc(c2ncc(C)s2)c3sccc3n1	6.04	8.24	A1AR/A2AAR dataset
CHEMBL406315_427600	CN(C)c1nc(c2nc(C)cs2)c3sccc3n1	6.52	8.89	A1AR/A2AAR dataset
CHEMBL430227_433169	C(Cc1ccccc1)Nc2nc3ccccc3n4nc(nc24)c5occc5	7.03	7.29	A1AR/A2AAR dataset
CHEMBL261167_432963	C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5ccccc5	6.99	6.52	A1AR/A2AAR dataset
CHEMBL261346_432967	N(c1ccccc1)c2nc3ccccc3n4nc(nc24)c5occc5	7.34	7.19	A1AR/A2AAR dataset
CHEMBL261754_427704	CN(C)c1nc(c2cc3ccccc3s2)c4sccc4n1	5.9	5.88	A1AR/A2AAR dataset
CHEMBL408624_427703	CCc1nc(c2cccc(C)n2)c3sccc3n1	5.9	7.92	A1AR/A2AAR dataset
CHEMBL407652_427754	CCc1nc(c2sccc2n1)n3nccn3	5.31	6.11	A1AR/A2AAR dataset
CHEMBL259323_427752	CCc1nc(c2nc(C)cs2)c3sccc3n1	6.38	8.68	A1AR/A2AAR dataset
CHEMBL407650_427758	CCc1nc(c2nccs2)c3sccc3n1	6.41	8.8	A1AR/A2AAR dataset
CHEMBL265937_427809	COc1nc(c2cccs2)c3sccc3n1	5.8	6.35	A1AR/A2AAR dataset
CHEMBL259164_427469	Nc1nc(c2ccccc2)c3ncn(C(=O)NCc4ccccc4)c3n1	7.22	7.77	A1AR/A2AAR dataset
CHEMBL264431_427520	Nc1nc(c2cccs2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.9	7.89	A1AR/A2AAR dataset
CHEMBL409682_427637	C[C@H](NC(=O)n1cnc2c(nc(N)nc12)c3occc3)c4ccccc4	6.64	8.7	A1AR/A2AAR dataset
CHEMBL430050_430010	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cn[nH]c4	7.12	6.63	A1AR/A2AAR dataset
CHEMBL260933_430009	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	5.71	5.48	A1AR/A2AAR dataset
CHEMBL402464_427656	CN(C)c1nc(c2nccs2)c3sccc3n1	6.44	8.64	A1AR/A2AAR dataset
CHEMBL258901_427655	CN(C)c1nc(c2cocc2)c3sccc3n1	5.46	6.13	A1AR/A2AAR dataset
CHEMBL260989_427636	Nc1nc(c2occc2)c3ncn(C(=O)NCCc4ccccc4)c3n1	6.21	8.22	A1AR/A2AAR dataset
CHEMBL260008_427686	CS(=O)(=O)c1ccc(Cn2cnc3c(nc(N)nc23)c4occc4)cc1	5.12	6.11	A1AR/A2AAR dataset
CHEMBL410463_427737	Nc1nc(c2occc2)c3ncn(Cc4cccc(c4)C(=O)O)c3n1	5.19	5.39	A1AR/A2AAR dataset
CHEMBL260788_427736	Nc1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1	5.4	7.64	A1AR/A2AAR dataset
CHEMBL261349_427790	Nc1nc(c2occc2)c3ncn(Cc4cccc(Cl)c4)c3n1	6.01	8.1	A1AR/A2AAR dataset
CHEMBL261534_427792	Cc1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1	5.97	8.22	A1AR/A2AAR dataset
CHEMBL255939_427045	Nc1nc(c2ncc[nH]2)c3cnn(Cc4ccccc4F)c3n1	5.31	5.68	A1AR/A2AAR dataset
CHEMBL256151_427049	Cn1ccnc1c2nc(N)nc3c2cnn3Cc4ccccc4F	5.21	5.79	A1AR/A2AAR dataset
CHEMBL256755_424900	Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3CCN4CCOCC4)cc(n2)n5nc(C)cc5C	5.92	8.92	A1AR/A2AAR dataset
CHEMBL402781_424899	COc1cccc(CN(C)C)c1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C	5.85	8.24	A1AR/A2AAR dataset
CHEMBL429850_424898	COc1ccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c(CN(C)C)c1	6.7	9.05	A1AR/A2AAR dataset
CHEMBL256548_424897	CN(C)Cc1cc(C)ccc1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C	6.57	9	A1AR/A2AAR dataset
CHEMBL256547_424896	CN(C)Cc1ccccc1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C	6.57	9	A1AR/A2AAR dataset
CHEMBL256546_424895	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(CCN4CCOCC4)c3)cc(n2)n5nc(C)cc5C	6.27	8.64	A1AR/A2AAR dataset
CHEMBL403846_424894	CN(C)CCc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	7.11	9.3	A1AR/A2AAR dataset
CHEMBL256327_424893	Cc1oc(cc1)c2nc(NC(=O)COc3cc(F)cc(CN4CCOCC4)c3)cc(n2)n5nc(C)cc5C	6.32	8.85	A1AR/A2AAR dataset
CHEMBL256332_424892	Cc1oc(cc1)c2nc(NC(=O)COc3cc(F)cc(CN4CCCC4)c3)cc(n2)n5nc(C)cc5C	6.92	9.3	A1AR/A2AAR dataset
CHEMBL256331_424891	CN(C)Cc1cc(F)cc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	6.85	9.3	A1AR/A2AAR dataset
CHEMBL403845_424890	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(CN)c3)cc(n2)n4nc(C)cc4C	7.14	9.16	A1AR/A2AAR dataset
CHEMBL256125_424889	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(CN4CCOCC4)c3)cc(n2)n5nc(C)cc5C	6.22	8.92	A1AR/A2AAR dataset
CHEMBL256124_424888	CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	7.17	9.52	A1AR/A2AAR dataset
CHEMBL256123_424883	CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	7.17	9.52	A1AR/A2AAR dataset
CHEMBL401895_424882	CN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	7.31	9.4	A1AR/A2AAR dataset
CHEMBL255267_424869	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(F)c3)cc(n2)n4nc(C)cc4C	5.01	8.43	A1AR/A2AAR dataset
CHEMBL255861_424865	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(Cl)c3)cc(n2)c4nccs4	5.82	7.85	A1AR/A2AAR dataset
CHEMBL255860_424864	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(c3)C#N)cc(n2)c4nccs4	5.37	8.17	A1AR/A2AAR dataset
CHEMBL255859_424862	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(F)c3)cc(n2)c4nccs4	5.66	7.96	A1AR/A2AAR dataset
CHEMBL255649_424860	Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3)cc(n2)c4nccs4	5.96	8.13	A1AR/A2AAR dataset
CHEMBL253528_424907	Cc1oc(cc1)c2nc(NC(=O)COc3cc(C)nc(C)c3)cc(n2)n4nc(C)cc4C	6.13	9.16	A1AR/A2AAR dataset
CHEMBL253317_424903	COc1cc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)ccc1CN(C)C	6.82	9.52	A1AR/A2AAR dataset
CHEMBL429125_424902	COc1cc(CN(C)C)ccc1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C	7	9.7	A1AR/A2AAR dataset
CHEMBL404863_424901	CN(C)Cc1ccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc1	6.92	9.52	A1AR/A2AAR dataset
CHEMBL399577_419352	CN(C)CC(=O)Nc1cc(nc(n1)c2occc2)n3cccn3	7.55	8.28	A1AR/A2AAR dataset
CHEMBL398272_418973	CN1CCN(CC(=O)Nc2cc(nc(n2)c3occc3)c4nccs4)CC1	6.66	9.05	A1AR/A2AAR dataset
CHEMBL251873_422424	CCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	5.25	5.42	A1AR/A2AAR dataset
CHEMBL253252_422438	Fc1cccc(Cn2cc(cn2)c3nc4NC(=O)N(CC5CC5)C(=O)c4[nH]3)c1	6.68	7	A1AR/A2AAR dataset
CHEMBL404131_422432	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	5.75	5.76	A1AR/A2AAR dataset
CHEMBL252069_422428	O=C1Nc2nc([nH]c2C(=O)N1CC3CC3)c4cnn(Cc5ccccc5)c4	5.48	5.56	A1AR/A2AAR dataset
CHEMBL251874_422426	CCCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	5.29	5.47	A1AR/A2AAR dataset
CHEMBL240624_410123	COCCOc1ccc(cc1)N2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CC2	6.18	8.82375	A1AR/A2AAR dataset
CHEMBL165910_275354	CCn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1	5.95	6.21	A1AR/A2AAR dataset
CHEMBL270314_440405	CN(C)[C@H]1CCN(CCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.2	8.62	A1AR/A2AAR dataset
CHEMBL410234_440430	CN(C)CCC(=O)Nc1cc(nc(n1)c2oc(C)cc2)n3nc(C)cc3C	6.68	8.68	A1AR/A2AAR dataset
CHEMBL272637_440434	CN(C)C[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.66	8.68	A1AR/A2AAR dataset
CHEMBL429575_440436	CCN(CC)[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	5.59	8.36	A1AR/A2AAR dataset
CHEMBL409229_440472	CCN[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.43	8.6	A1AR/A2AAR dataset
CHEMBL271202_441815	CN1CCN(CC(=O)Nc2cc(nc(n2)c3nccs3)n4nc(C)cc4C)CC1	5.7	8.05	A1AR/A2AAR dataset
CHEMBL409711_441817	CN1CCN(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4nc(C)cc4C)CC1	5.36	7.59	A1AR/A2AAR dataset
CHEMBL395472_407649	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6occc6)CC2	6.22	9.05	A1AR/A2AAR dataset
CHEMBL246675_407666	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6ccccn6)CC2	5.87	7.9	A1AR/A2AAR dataset
CHEMBL388459_387827	CC(=O)Nc1nc2ccccc2c3cn(nc13)c4ccc(C)cc4	6.34	5.82	A1AR/A2AAR dataset
CHEMBL3596516_1953460	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnc(C)s5)nc23	5.37	8.17	A1AR/A2AAR dataset
CHEMBL3764697_2068965	Cc1ccccc1CNC(=O)c2nc(N)nc3c(F)cccc23	6.94	7.87	A1AR/A2AAR dataset
CHEMBL236958_402797	NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccccc4	7.36	6.87	A1AR/A2AAR dataset
CHEMBL235935_402821	Clc1cccc(NC(=O)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5)c1	6.12	6.2	A1AR/A2AAR dataset
CHEMBL392136_402808	Cc1ccc(cc1)C2=NN3N(C2=O)c4cc(Cl)ccc4N=C3N	7.72	8.64	A1AR/A2AAR dataset
CHEMBL235076_402807	NC1=Nc2ccc(Cl)cc2N3N1N=C(C3=O)c4ccc(Cl)cc4	6.97	7.17	A1AR/A2AAR dataset
CHEMBL394063_402802	Cc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4N=C3N	7.34	7.3	A1AR/A2AAR dataset
CHEMBL235071_402798	NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccc(F)cc4	7.19	7.7	A1AR/A2AAR dataset
CHEMBL412622_368938	Nc1nc(cc(c2ccc(F)cc2)c1C#N)c3ccccc3	7.23	7.06	A1AR/A2AAR dataset
CHEMBL3314888_1781613	CCNc1ncc(C(=O)OCC)c2nc(nn12)c3occc3	6.79	7.3	A1AR/A2AAR dataset
CHEMBL3314890_1781615	CCOC(=O)c1cnc(NC(C)C)n2nc(nc12)c3occc3	7.4	6.99	A1AR/A2AAR dataset
CHEMBL3314892_1781617	CCOC(=O)c1cnc(NC2CC2)n3nc(nc13)c4occc4	7.22	7.43	A1AR/A2AAR dataset
CHEMBL3314893_1781618	CCOC(=O)c1cnc(NC2CCCC2)n3nc(nc13)c4occc4	7.46	7.36	A1AR/A2AAR dataset
CHEMBL3317575_1782212	COc1ccccc1CCCc2nc(N)c3nn(cc3n2)c4ccccc4	8.88	6.82	A1AR/A2AAR dataset
CHEMBL3359411_1823579	CCc1nc2C(=O)N(Cc3ccccc3)N=C(C4CCCC4)c2c5cc(nn15)c6ccccc6	8.46	6.18	A1AR/A2AAR dataset
CHEMBL3359410_1823578	O=C1N(Cc2ccccc2)N=C(C3CCCC3)c4c1ncn5nc(cc45)c6ccccc6	7.49	7.12	A1AR/A2AAR dataset
CHEMBL3356373_1820511	Cc1ccc2ncc3nc(nn3c2c1)c4ccccc4	5.88	5.62	A1AR/A2AAR dataset
CHEMBL3317565_1782202	Nc1nc(Cc2ccccc2F)nc3cn(nc13)c4ccccc4	7.46	6.81	A1AR/A2AAR dataset
CHEMBL3317554_1782190	Nc1nc(Cc2ccccc2O)nc3cn(nc13)c4ccccc4	7.19	7.05	A1AR/A2AAR dataset
CHEMBL3350613_1799220	CC(C)(C)OC(=O)C1CCCN1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OCc3ccccc3	7.22	8.19	A1AR/A2AAR dataset
CHEMBL1095999_628932	Nc1nc(c2occc2)c3C(=O)c4ccccc4c3n1	9.4	10	A1AR/A2AAR dataset
CHEMBL1095172_628846	Nc1nc(c2ccccc2)c3C(=O)c4ccc(NCCN5CCOCC5)cc4c3n1	7.49	8.36	A1AR/A2AAR dataset
CHEMBL3260725_1745676	COc1ccc(C2CCOCC2)c3oc(NC(=O)c4ccnc(c4)N5CCOCC5)nc13	5.06	7.6	A1AR/A2AAR dataset
CHEMBL3260726_1745677	COc1cnc(N2CCOCC2)c3sc(NC(=O)c4ccc(F)cc4)nc13	5.68	8.3	A1AR/A2AAR dataset
CHEMBL2105747_1378017	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13	5.87	8.3	A1AR/A2AAR dataset
CHEMBL3260727_1745678	CC1(C)CCCN(C1)c2nnc(N)nc2c3ccccc3	5	7.39	A1AR/A2AAR dataset
CHEMBL3260728_1745679	CC1CN(CC(C)O1)c2nnc(N)nc2c3ccccc3	5	7.8	A1AR/A2AAR dataset
CHEMBL3222095_1728512	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4nc(C)cs4	6.52	7.05	A1AR/A2AAR dataset
CHEMBL3222072_1728488	CC(C)c1oc(cc1)c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2	6.85	7.77	A1AR/A2AAR dataset
CHEMBL3222070_1728486	CCc1oc(cc1)c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2	6.72	7.6	A1AR/A2AAR dataset
CHEMBL3317576_1782213	COc1cccc(CCCc2nc(N)c3nn(cc3n2)c4ccccc4)c1	9.82	6.83	A1AR/A2AAR dataset
CHEMBL3317578_1782215	Nc1nc(CCCc2ccccc2O)nc3cn(nc13)c4ccccc4	9.27	6.99	A1AR/A2AAR dataset
CHEMBL3317579_1782216	Nc1nc(CCCc2cccc(O)c2)nc3cn(nc13)c4ccccc4	9.66	6.84	A1AR/A2AAR dataset
CHEMBL3314870_1781594	CCOC(=O)c1cnc(SC)n2nc(nc12)c3occc3	5.24	5.02	A1AR/A2AAR dataset
CHEMBL3314871_1781595	CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n3nc(nc13)c4occc4	6.5	6.94	A1AR/A2AAR dataset
CHEMBL3314872_1781596	COc1ccc(CNc2ncc(C(=O)O)c3nc(nn23)c4occc4)cc1OC	6.02	5.27	A1AR/A2AAR dataset
CHEMBL3314875_1781599	CNC(=O)c1cnc(N)n2nc(nc12)c3occc3	6.87	7.82	A1AR/A2AAR dataset
CHEMBL3222068_1728484	Nc1nc(nc2sc(CN3CCC(F)(F)C3)cc12)c4occc4	5.91	8.06	A1AR/A2AAR dataset
CHEMBL3222067_1728483	Nc1nc(nc2sc(CN3CCC(F)C3)cc12)c4occc4	5.87	7.99	A1AR/A2AAR dataset
CHEMBL3222089_1728506	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4oc(Br)cc4	7.4	7.92	A1AR/A2AAR dataset
CHEMBL3133075_1625165	CCOc1cc2OC=C(C(=O)c2cc1CC)c3nc(C)cs3	5.3	7.4	A1AR/A2AAR dataset
CHEMBL2419145_1577923	Fc1ccc(\C=N\C2=C(SC(=S)N2CCc3ccccc3)C#N)cc1	6.05	8.58	A1AR/A2AAR dataset
CHEMBL3114160_1617126	CC(C)n1cc2c(Cl)nc(nc2n1)N(C(=O)c3ccccc3)C(=O)c4ccccc4	5.1	6.1	A1AR/A2AAR dataset
CHEMBL3121720_1621044	CN(C)CCOc1ccc(cc1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	8.74	9.4	A1AR/A2AAR dataset
CHEMBL3121723_1621047	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCN4CCOCC4)cc3	8.59	9.51	A1AR/A2AAR dataset
CHEMBL3121722_1621046	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCC4CCNCC4)cc3	8.88	9.54	A1AR/A2AAR dataset
CHEMBL3121721_1621045	CCN(CC)CCOc1ccc(cc1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	8.8	9.6	A1AR/A2AAR dataset
CHEMBL3121724_1621048	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCN4CCCC4)cc3	8.92	9.7	A1AR/A2AAR dataset
CHEMBL3114165_1617131	CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1	4.5	4.63	A1AR/A2AAR dataset
CHEMBL3114158_1617124	Cc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2	4.97	5	A1AR/A2AAR dataset
CHEMBL3114139_1617105	Cn1cc2c(Cl)nc(N)nc2n1	4.53	5.04	A1AR/A2AAR dataset
CHEMBL3114166_1617132	Clc1nc(NC(=O)Cc2ccccc2)nc3nn(CCc4ccccc4)cc13	5.19	5.07	A1AR/A2AAR dataset
CHEMBL196138_327912	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3occc3	6.52	7.46	A1AR/A2AAR dataset
CHEMBL3114147_1617113	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1	4.71	5.34	A1AR/A2AAR dataset
CHEMBL3114141_1617107	CC(C)(C)Cn1cc2c(Cl)nc(N)nc2n1	4.92	5.39	A1AR/A2AAR dataset
CHEMBL3114142_1617108	Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1	5.37	5.43	A1AR/A2AAR dataset
CHEMBL3114151_1617117	CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1	4.96	5.46	A1AR/A2AAR dataset
CHEMBL3114140_1617106	CC(C)n1cc2c(Cl)nc(N)nc2n1	5.05	5.48	A1AR/A2AAR dataset
CHEMBL3114155_1617121	Clc1nc(NC(=O)c2ccccc2)nc3nn(CCc4ccccc4)cc13	5.42	5.51	A1AR/A2AAR dataset
CHEMBL3114149_1617115	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(cc3)C(F)(F)F)nc2n1	4.86	5.57	A1AR/A2AAR dataset
CHEMBL2419140_1577918	Clc1ccc(\C=N\C2=C(SC(=S)N2c3ccccc3)C#N)cc1	6.38	9.85	A1AR/A2AAR dataset
CHEMBL2419147_1577925	CCCN1C(=S)SC(=C1\N=C\c2ccc(F)cc2)C#N	6.99	10.52	A1AR/A2AAR dataset
CHEMBL2419146_1577924	CCCCN1C(=S)SC(=C1\N=C\c2ccc(F)cc2)C#N	7.78	10.57	A1AR/A2AAR dataset
CHEMBL3093329_1607709	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)c4ccc(F)cc4	5.44	5.67	A1AR/A2AAR dataset
CHEMBL3093327_1607707	CN1C(=O)N(C)c2nc([nH]c2C1=O)[C@]34C[C@@H]5C[C@H](C[C@@H]3C5)C4	9.16	6.01	A1AR/A2AAR dataset
CHEMBL3114163_1617129	Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1	4.79	4.52	A1AR/A2AAR dataset
CHEMBL3093237_1607616	CN1C(=O)N(C)c2nc3N(Cc4cc(Cl)cc(Cl)c4)CCCn3c2C1=O	5.77	5.42	A1AR/A2AAR dataset
CHEMBL3093323_1607703	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CC4CCCCC4)CCCn23	6.165	6.445	A1AR/A2AAR dataset
CHEMBL3093322_1607702	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CC4CCCO4)CCCn23	5.94	5.96	A1AR/A2AAR dataset
CHEMBL3093320_1607699	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCc4cccs4)CCCn23	5.85	6.5	A1AR/A2AAR dataset
CHEMBL3093318_1607697	COc1ccc(CCN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34)cc1	5.36	6.29	A1AR/A2AAR dataset
CHEMBL3093316_1607695	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCc4ccccc4)CCCn23	4.94	5.92	A1AR/A2AAR dataset
CHEMBL3093315_1607694	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(Cc4cccs4)CCCn23	6.39	6.2	A1AR/A2AAR dataset
CHEMBL3093312_1607691	COc1cccc(CN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34)c1	5.88	6.49	A1AR/A2AAR dataset
CHEMBL3093311_1607690	COc1ccccc1CN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34	6.22	6.38	A1AR/A2AAR dataset
CHEMBL3087709_1605189	Cn1c(nc2c(NC(=O)c3ccc(cc3)c4ccccc4)ncnc12)c5occc5	6.19	5.9	A1AR/A2AAR dataset
CHEMBL3087707_1605187	Nc1ncnc2c1nc(c3occc3)n2CCCO	7.22	7.82	A1AR/A2AAR dataset
CHEMBL3087706_1605186	CCCn1c(nc2c(N)ncnc12)c3occc3	7.72	7.75	A1AR/A2AAR dataset
CHEMBL3087717_1605197	Nc1ncnc2c1nc(c3occc3)n2CCO	7.16	7.48	A1AR/A2AAR dataset
CHEMBL3087716_1605196	Cn1c(nc2c(N)ncnc12)c3occc3	7.21	8.13	A1AR/A2AAR dataset
CHEMBL3087715_1605195	CCn1c(nc2c(N)ncnc12)c3occc3	7.62	8.43	A1AR/A2AAR dataset
CHEMBL2413248_1574471	Nc1ccc2C(=C3C=CC(=N)C(=C3Oc2c1S(=O)(=O)O)S(=O)(=O)O)c4ccc(cc4C(=O)O)C(=O)NCCCCCCn5cc(CCCC(=O)Nc6nc7ccc(Cl)cc7c8nc(nn68)c9occc9)nn5	7.06	7.13	A1AR/A2AAR dataset
CHEMBL2419138_1577916	CCCN1C(=S)SC(=C1\N=C\c2ccc(Br)cc2)C#N	6.22	8.75	A1AR/A2AAR dataset
CHEMBL2419150_1577928	Brc1ccc(\C=N\C2=C(SC(=S)N2CCc3ccccc3)C#N)cc1	9.6	10.17	A1AR/A2AAR dataset
CHEMBL2419141_1577919	CCCCN1C(=S)SC(=C1\N=C\c2ccc(Cl)cc2)C#N	4.61	8.02	A1AR/A2AAR dataset
CHEMBL17127_18511	Nc1nc2c(cnn2CCc3ccccc3)c4nc(nn14)c5occc5	6.2525	8.88666666666667	A1AR/A2AAR dataset
CHEMBL440115_77702	OCC[C@H]1CCCCN1C(=O)\C=C\c2c(nn3ccccc23)c4ccccc4	9.31	5.89	A1AR/A2AAR dataset
CHEMBL441806_128449	Cc1[nH]c2nc(nc(N[C@@H]3Cc4ccccc4[C@H]3O)c2c1C)c5ccccc5	6.05	5.49	A1AR/A2AAR dataset
CHEMBL333860_201618	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(OCCC)cc4	7.5	7.31	A1AR/A2AAR dataset
CHEMBL123705_201826	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(cc4)C(F)(F)F	8.4	7.51	A1AR/A2AAR dataset
CHEMBL331111_201593	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(OC)cc4	6.4	6.05	A1AR/A2AAR dataset
CHEMBL122819_201592	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(OCC)cc4	6.38	6.24	A1AR/A2AAR dataset
CHEMBL81616_127630	CC(=O)NCCNc1[nH]c(nc2nc(C)c(C)c12)c3ccccc3	7.92	7.64	A1AR/A2AAR dataset
CHEMBL312503_128353	Cc1[nH]c2nc(nc(N[C@@H]3CCCCNC3=O)c2c1C)c4ccccc4	6.11	6.02	A1AR/A2AAR dataset
CHEMBL82197_127633	Cc1[nH]c2nc(nc(NCCN3CCNC3=O)c2c1C)c4ccccc4	6.84	6.67	A1AR/A2AAR dataset
CHEMBL78659_127595	CC(C)C[C@@H](CO)Nc1[nH]c(nc2nc(C)c(C)c12)c3ccccc3	6.02	5.95	A1AR/A2AAR dataset
CHEMBL81336_128190	C[C@@H](Nc1[nH]c(nc2nc(C)c(C)c12)c3ccccc3)c4ccccc4	6.01	5.41	A1AR/A2AAR dataset
CHEMBL324735_197388	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1	6.23	6.42	A1AR/A2AAR dataset
CHEMBL118923_197514	Cn1cc2c(nc(NC(=O)Nc3ccncc3)n4nc(nc24)c5occc5)n1	6.51714285714286	7.08428571428571	A1AR/A2AAR dataset
CHEMBL207824_346460	C1CCC(C1)c2nc3[nH]c(nc(c4ccccc4)c3n2)c5ccccc5	9.54	7.26	A1AR/A2AAR dataset
CHEMBL330286_149856	CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)n1	6.53	7.1	A1AR/A2AAR dataset
CHEMBL113512_185410	CCN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O	6.49	6.23	A1AR/A2AAR dataset
CHEMBL114832_185480	C=CCN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O	7.38	6.79	A1AR/A2AAR dataset
CHEMBL322250_186120	CCCN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O	7.3	6.92	A1AR/A2AAR dataset
CHEMBL112098_186088	CCCN1C(=O)N(Cc2ccccc2)c3nc4cc(ccn4c3C1=O)C(C)(C)C	5.84	6.42	A1AR/A2AAR dataset
CHEMBL326319_185479	O=C1N(CC#C)C(=O)c2c(nc3ccccn23)N1Cc4ccccc4	6.91	7.02	A1AR/A2AAR dataset
CHEMBL413079_230600	COc1cccc(\C=C\c2nc3N(CCCO)C(=O)N(CC#C)C(=O)c3n2C)c1	5.6	8.165	A1AR/A2AAR dataset
CHEMBL67026_105991	Nc1nc2c(cnn2CCCc3ccc(O)cc3)c4nc(nn14)c5occc5	5.975	8.07	A1AR/A2AAR dataset
CHEMBL3235280_1733802	CCN(CC)CCN1CCN(CC1)C(=O)CCc2cccc(CSc3nc(N)c(C#N)c(n3)c4ccc(NC(=O)C)cc4)n2	9	8.52	A1AR/A2AAR dataset
CHEMBL372148_337015	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)c5ccccc5)cc3	7.96	5.58	A1AR/A2AAR dataset
CHEMBL193_419596	COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C	5.35	4.65	A1AR/A2AAR dataset
CHEMBL17121_18321	Nc1nc2c(cnn2CCCc3ccccc3)c4nc(nn14)c5occc5	6.46	8.92	A1AR/A2AAR dataset
CHEMBL217899_365916	CCc1nn(C2CCCC2)c3c1CCn4c(nnc34)c5cccs5	5.585	5.36	A1AR/A2AAR dataset
CHEMBL62350_100299	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3ccccc3	5.87	6.34	A1AR/A2AAR dataset
CHEMBL52735_77726	COC(=O)C1=C2C=CN(C)C=C2c3nc(nn3C1)c4ccccc4	5.28	4.56	A1AR/A2AAR dataset
CHEMBL3217873_1724247	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4cccc(c4)C(F)(F)F	5.53	5.97	A1AR/A2AAR dataset
CHEMBL3222051_1728467	Nc1nc(nc2sc(CN3CCCC3)cc12)c4occc4	5.19	7.55	A1AR/A2AAR dataset
CHEMBL3222102_1728519	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4oc5ccccc5c4	6.2	6.46	A1AR/A2AAR dataset
CHEMBL3222106_1728523	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cc(F)cc(F)c4	5.64	6.46	A1AR/A2AAR dataset
CHEMBL3222090_1728507	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4occn4	5.49	6.44	A1AR/A2AAR dataset
CHEMBL3222107_1728524	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4ccc(F)c(F)c4	5.54	6.44	A1AR/A2AAR dataset
CHEMBL3217881_1724255	COc1cccc(c1)c2nc(N)c3cc(CN4CCOCC4)sc3n2	5.52	6.43	A1AR/A2AAR dataset
CHEMBL3222096_1728513	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4ccon4	6.17	6	A1AR/A2AAR dataset
CHEMBL3217869_1724243	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4ccccc4C#N	5.3	5.99	A1AR/A2AAR dataset
CHEMBL69794_106065	COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1OC	5.78	8.57	A1AR/A2AAR dataset
CHEMBL65271_102918	CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)n1	5.99	5.98	A1AR/A2AAR dataset
CHEMBL16687_18409	Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4	8.355	9.19076923076923	A1AR/A2AAR dataset
CHEMBL273807_18536	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3	6.43857142857143	6.29833333333333	A1AR/A2AAR dataset
CHEMBL307748_105179	Nc1nc2c(cnn2CCCc3ccc4OCOc4c3)c5nc(nn15)c6occc6	5.66	8.48	A1AR/A2AAR dataset
CHEMBL22717_28677	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)N(CCO)CCO)c4nc(nn14)c5occc5	5.6	9.37333333333333	A1AR/A2AAR dataset
CHEMBL422820_231184	COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.7	6.91666666666667	A1AR/A2AAR dataset
CHEMBL137879_231245	CCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	8.3	8.71333333333333	A1AR/A2AAR dataset
CHEMBL344706_230878	CCCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	8	8.59666666666667	A1AR/A2AAR dataset
CHEMBL329791_149831	COc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	5.96	5.86	A1AR/A2AAR dataset
CHEMBL252171_418975	CN1CCN(CC(=O)Nc2cc(nc(n2)c3occc3)n4nc(C)cc4C)CC1	5.765	8.7	A1AR/A2AAR dataset
CHEMBL3741012_2054315	CCCn1c(Br)nc2c(NCCCc3ccccc3)ncnc12	5.57	5.99	A1AR/A2AAR dataset
CHEMBL1221457_687883	Cc1noc(n1)c2sc(NC(=O)C3CC3)nc2c4ccccc4	7.39	7.92	A1AR/A2AAR dataset
CHEMBL16867_18414	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5occc5	9	9.49	A1AR/A2AAR dataset
CHEMBL141154_230749	CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	6.6	6.745	A1AR/A2AAR dataset
CHEMBL137950_230877	Clc1cccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)c1	6.6	6.97333333333333	A1AR/A2AAR dataset
CHEMBL1935758_1273240	COc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c5nc(nn25)c6occc6)cc1	6.28	6.2	A1AR/A2AAR dataset
CHEMBL1935760_1273242	Cn1cc2nc(N)n3nc(nc3c2n1)c4occc4	7.52	8.09	A1AR/A2AAR dataset
CHEMBL1935761_1273243	CCCn1cc2nc(N)n3nc(nc3c2n1)c4occc4	7.66	7.77	A1AR/A2AAR dataset
CHEMBL1935762_1273244	Nc1nc2cn(CCc3ccccc3)nc2c4nc(nn14)c5occc5	8.31	8.04	A1AR/A2AAR dataset
CHEMBL1935763_1273245	Nc1nc2cn(CCCc3ccccc3)nc2c4nc(nn14)c5occc5	8.15	7.96	A1AR/A2AAR dataset
CHEMBL1935765_1273247	CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc4c2n1)c5occc5	6.62	6.68	A1AR/A2AAR dataset
CHEMBL1935743_1273225	Cn1cc2nc(N)n3nc(nc3c2c1)c4occc4	7	7.7	A1AR/A2AAR dataset
CHEMBL1935744_1273226	CCCn1cc2nc(N)n3nc(nc3c2c1)c4occc4	7.46	7.52	A1AR/A2AAR dataset
CHEMBL1935745_1273227	Nc1nc2cn(CCc3ccccc3)cc2c4nc(nn14)c5occc5	8.37	8.41	A1AR/A2AAR dataset
CHEMBL1935746_1273228	Nc1nc2cn(CCCc3ccccc3)cc2c4nc(nn14)c5occc5	7.75	7.3	A1AR/A2AAR dataset
CHEMBL2042058_1348485	COc1cccc2C=C(C(=O)NC3CCCC3)C(=N)Oc12	5.5	6.4	A1AR/A2AAR dataset
CHEMBL2042061_1348488	COc1cccc2C=C(C(=O)NCCCN3CCN(CCCNC(=O)C4=Cc5cccc(OC)c5OC4=N)CC3)C(=N)Oc12	5.6	6.5	A1AR/A2AAR dataset
CHEMBL1935747_1273229	COc1ccc(NC(=O)Nc2nc3cn(C)cc3c4nc(nn24)c5occc5)cc1	6.1	6.3	A1AR/A2AAR dataset
CHEMBL1935749_1273231	COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.75	6.83	A1AR/A2AAR dataset
CHEMBL1935750_1273232	COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.68	6.89	A1AR/A2AAR dataset
CHEMBL1935752_1273234	Cn1ncc2nc(N)n3nc(nc3c12)c4occc4	8	8.44	A1AR/A2AAR dataset
CHEMBL1935753_1273235	CCCn1ncc2nc(N)n3nc(nc3c12)c4occc4	7.85	7.92	A1AR/A2AAR dataset
CHEMBL1935754_1273236	Nc1nc2cnn(CCc3ccccc3)c2c4nc(nn14)c5occc5	7.48	7.38	A1AR/A2AAR dataset
CHEMBL1935755_1273237	Nc1nc2cnn(CCCc3ccccc3)c2c4nc(nn14)c5occc5	7.07	6.91	A1AR/A2AAR dataset
CHEMBL1935756_1273238	COc1ccc(NC(=O)Nc2nc3cnn(C)c3c4nc(nn24)c5occc5)cc1	6.89	7.17	A1AR/A2AAR dataset
CHEMBL1935757_1273239	CCCn1ncc2nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc4c12)c5occc5	7.22	7.7	A1AR/A2AAR dataset
CHEMBL3410313_1837089	CCOC(=O)c1nc(NC(=O)c2ccc(cc2)C(F)(F)F)nc3nn(CCc4ccccc4)cc13	5.6	5.13	A1AR/A2AAR dataset
CHEMBL3314925_1781650	COc1ccc(CNc2ncc(C(=O)O)c3nc(nn23)c4occc4)cc1	5.24	4.91	A1AR/A2AAR dataset
CHEMBL1935766_1273248	COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)nc3c5nc(nn25)c6occc6)cc1	6.12	6.17	A1AR/A2AAR dataset
CHEMBL1935768_1273250	Cn1ncc2nc(NC3CCCCC3)n4nc(nc4c12)c5occc5	7.92	6.92	A1AR/A2AAR dataset
CHEMBL1762515_1139809	NC1=Nc2c(cnn2CCN3CCOCC3)C4=NN(Cc5cccc(Cl)c5)C(=O)N14	5.85	7.85	A1AR/A2AAR dataset
CHEMBL1762513_1139807	CN(C)CCn1ncc2C3=NN(Cc4cccc(Cl)c4)C(=O)N3C(=Nc12)N	5.85	8.28	A1AR/A2AAR dataset
CHEMBL1672613_1070015	CCC(=O)Nc1cnc(c2ccncc2)c(n1)c3occc3	7.38	7.26	A1AR/A2AAR dataset
CHEMBL1672615_1070017	O=C(Nc1cnc(c2ccncc2)c(n1)c3occc3)C4CCC4	7.77	6.85	A1AR/A2AAR dataset
CHEMBL1672616_1070018	O=C(Nc1cnc(c2ccncc2)c(n1)c3occc3)C4CCCC4	7.57	6.84	A1AR/A2AAR dataset
CHEMBL1672618_1070020	O=C(CC1CCCC1)Nc2cnc(c3ccncc3)c(n2)c4occc4	7.01	6.98	A1AR/A2AAR dataset
CHEMBL1672619_1070021	Cc1oc(cc1)c2nc(NC(=O)C3CC3)cnc2c4ccncc4	7.96	8.92	A1AR/A2AAR dataset
CHEMBL1672620_1070022	O=C(Nc1cnc(c2ccncc2)c(n1)c3ccccn3)C4CC4	6.51	6.51	A1AR/A2AAR dataset
CHEMBL1672623_1070025	Fc1ccccc1c2nc(NC(=O)C3CC3)cnc2c4ccncc4	7.6	7.29	A1AR/A2AAR dataset
CHEMBL1672631_1070033	Fc1ccccc1c2nc(NC(=O)C3CC3)cnc2c4ccncc4F	6.89	7	A1AR/A2AAR dataset
CHEMBL1760897_1138174	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](CC3)NCc4cccc(c4)C(F)(F)F)sc12	7.17	6.55	A1AR/A2AAR dataset
CHEMBL1760901_1138178	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)N3CCC(CC3)S(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	6.16	6.28	A1AR/A2AAR dataset
CHEMBL186322_312146	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccc(Cl)cc5)CC4	6.66	6.99	A1AR/A2AAR dataset
CHEMBL1927432_1268388	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccc(Br)cc5)CC4	7.06	7.56	A1AR/A2AAR dataset
CHEMBL9514_5575	COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3cccs3	4.53	5.38	A1AR/A2AAR dataset
CHEMBL91_8917	Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1	5.14	5.1	A1AR/A2AAR dataset
CHEMBL83_6968	CC\C(=C(/c1ccccc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3	4.86	5.4	A1AR/A2AAR dataset
CHEMBL115769_186191	COc1cc(N)[nH]c2nc(c3ccc(F)cc3)c(c4ccncc4)c12	6.29	6.24	A1AR/A2AAR dataset
CHEMBL10_250	CS(=O)c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4	5.76	5.47	A1AR/A2AAR dataset
CHEMBL1927422_1268378	CC(C)(C)OC(=O)N1CCN(CC1)c2nc(N)n3nc(nc3n2)c4occc4	5.27	7.68	A1AR/A2AAR dataset
CHEMBL7608_2342	Oc1c(nnc2nc3ccccc3n12)c4occc4	7.6	7.48	A1AR/A2AAR dataset
CHEMBL1370747_794631	Nc1nnc(c2ccccc2)c(n1)c3ccccc3	6.565	6.935	A1AR/A2AAR dataset
CHEMBL2024111_1339496	Nc1nnc(c2cccc(Cl)c2)c(n1)c3ccccc3	7.25	7.29	A1AR/A2AAR dataset
CHEMBL2024113_1339498	Cc1cc(C)cc(c1)c2nnc(N)nc2c3ccccc3	6.71	7.67	A1AR/A2AAR dataset
CHEMBL2024114_1339499	Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3	9.79	8.85	A1AR/A2AAR dataset
CHEMBL2021950_1339500	Cc1cc(cc(C)c1O)c2nnc(N)nc2c3ccccc3	7.78	8.39	A1AR/A2AAR dataset
CHEMBL2024117_1339503	Cc1cc(cc(C)n1)c2nnc(N)nc2c3cc(F)cc(F)c3	6.77	7.56	A1AR/A2AAR dataset
CHEMBL2024119_1339505	Cc1cc(cc(n1)C(F)(F)F)c2nnc(N)nc2c3ccccc3	7.505	8.46	A1AR/A2AAR dataset
CHEMBL2042091_1348519	COC(=O)\C(=C\c1cccc(OC)c1O)\C#N	5.6	6.5	A1AR/A2AAR dataset
CHEMBL1760894_1138171	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)C3CCN(Cc4cccc(c4)C(F)(F)F)CC3)sc12	8	6	A1AR/A2AAR dataset
CHEMBL1771806_1144121	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)O)cc3)c4nc(nn14)c5occc5	5.77	7.99	A1AR/A2AAR dataset
CHEMBL1771807_1144122	NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1	5.9	8.17	A1AR/A2AAR dataset
CHEMBL1771812_1144127	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)NCCNC(=O)CCCCc4cn(CCCCCCC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)nn4)cc3)c7nc(nn17)c8occc8	5.89	6.48	A1AR/A2AAR dataset
CHEMBL1760889_1138166	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](C3)NC(=O)c4cccc(c4)C(F)(F)F)sc12	7.51	7.51	A1AR/A2AAR dataset
CHEMBL1760898_1138175	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](CC3)NC(=O)c4cccc(c4)C(F)(F)F)sc12	7.7	7.28	A1AR/A2AAR dataset
CHEMBL1760888_1138165	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](C3)NC(=O)c4cccc(c4)C(F)(F)F)sc12	7.22	7.09	A1AR/A2AAR dataset
CHEMBL1760884_1138161	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](CC3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	7.34	6.96	A1AR/A2AAR dataset
CHEMBL1760891_1138168	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](C3)NCc4cccc(c4)C(F)(F)F)sc12	6.66	6.75	A1AR/A2AAR dataset
CHEMBL1760892_1138169	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)C3CCN(CC3)C(=O)c4cccc(c4)C(F)(F)F)sc12	8.7	6.64	A1AR/A2AAR dataset
CHEMBL3754656_2059095	Nc1nc(nc2cn(nc12)c3ccccc3)c4cccs4	7.28	6.94	A1AR/A2AAR dataset
CHEMBL3753937_2059092	Nc1nc(nc2cn(Cc3ccccc3)nc12)c4ccccc4	6.6	6.52	A1AR/A2AAR dataset
CHEMBL3763717_2068708	Nc1nc(C(=O)NCc2cccc3cccnc23)c4ccc(F)cc4n1	7.51	9.52	A1AR/A2AAR dataset
CHEMBL3763199_2068713	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(c4n1)C(F)(F)F	5.89	8.64	A1AR/A2AAR dataset
CHEMBL3745868_2057010	O=C(Nc1nc(cs1)C2CC2)c3cc4ccccc4s3	5.43	5.54	A1AR/A2AAR dataset
CHEMBL3752421_2057893	O=C(Nc1nc(NC2CCCCC2)nc3nc(nn13)c4occc4)c5ccccc5	5.12	5.99	A1AR/A2AAR dataset
CHEMBL3752621_2057890	O=C(Nc1ccccc1)Nc2nc(NCc3ccccc3)nc4nc(nn24)c5occc5	6.51	8.84	A1AR/A2AAR dataset
CHEMBL3753012_2057889	O=C(Nc1ccccc1)Nc2nc(NC3CCCCC3)nc4nc(nn24)c5occc5	6.02	8.1	A1AR/A2AAR dataset
CHEMBL3740619_2054312	CCCn1c(Br)nc2c(NCCc3ccccc3)ncnc12	5.71	6.3	A1AR/A2AAR dataset
CHEMBL3741337_2054313	CCCn1c(nc2c(NCCc3ccccc3)ncnc12)c4occc4	5.61	6.26	A1AR/A2AAR dataset
CHEMBL3739802_2054314	CCCn1cnc2c(NCCCc3ccccc3)ncnc12	4.73	4.89	A1AR/A2AAR dataset
CHEMBL3739985_2054302	CCCn1cnc2c(N)nc(NCCc3ccccc3)nc12	5.63	6.13	A1AR/A2AAR dataset
CHEMBL3740141_2054304	CCCn1c(nc2c(N)nc(NCCc3ccccc3)nc12)c4occc4	7.1	7.85	A1AR/A2AAR dataset
CHEMBL3741942_2054305	CCCn1cnc2c(N)nc(NCCCc3ccccc3)nc12	5.44	5.04	A1AR/A2AAR dataset
CHEMBL3740992_2054307	CCCn1c(nc2c(N)nc(NCCCc3ccccc3)nc12)c4occc4	6.64	6.95	A1AR/A2AAR dataset
CHEMBL3739799_2054308	CCCn1cnc2c(NCc3ccccc3)ncnc12	4.37	4.65	A1AR/A2AAR dataset
CHEMBL3741167_2054309	CCCn1c(Br)nc2c(NCc3ccccc3)ncnc12	5.25	5.93	A1AR/A2AAR dataset
CHEMBL3742213_2054311	CCCn1cnc2c(NCCc3ccccc3)ncnc12	4.72	4.92	A1AR/A2AAR dataset
CHEMBL3114152_1617118	CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1	4.78	5.66	A1AR/A2AAR dataset
CHEMBL3114154_1617120	Cc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CC(C)(C)C)nc3n2	4.96	5.68	A1AR/A2AAR dataset
CHEMBL3114156_1617122	Fc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2	5.57	5.69	A1AR/A2AAR dataset
CHEMBL3114148_1617114	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1	5.47	5.8	A1AR/A2AAR dataset
CHEMBL3753079_2057898	O=C(Cc1ccccc1)Nc2nc(NCc3ccccc3)nc4nc(nn24)c5occc5	6.17	8.27	A1AR/A2AAR dataset
CHEMBL3753698_2057903	CC(C)Nc1nc(NC2CCCCC2)n3nc(nc3n1)c4occc4	6.1	6.4	A1AR/A2AAR dataset
CHEMBL3753384_2057904	C1CCC(CC1)Nc2nc(NC3CCCCC3)n4nc(nc4n2)c5occc5	6.51	6.75	A1AR/A2AAR dataset
CHEMBL3753690_2057905	C(Nc1nc(NC2CCCCC2)n3nc(nc3n1)c4occc4)c5ccccc5	7.19	7.82	A1AR/A2AAR dataset
CHEMBL3596589_1953534	CCn1cc(cn1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2	4.7	7.7	A1AR/A2AAR dataset
CHEMBL3596590_1953535	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnn(c5)C(C)(C)C)nc23	4.72	8.03	A1AR/A2AAR dataset
CHEMBL567012_581041	CCn1cnc2c(NCCc3ccccc3)ncnc12	5.06	5.87	A1AR/A2AAR dataset
CHEMBL3740172_2054299	CCCn1cnc2c(N)nc(NCc3ccccc3)nc12	5.12	5.85	A1AR/A2AAR dataset
CHEMBL3314916_1781641	CCNc1ncc(C(=O)O)c2nc(nn12)c3occc3	4.92	5.43	A1AR/A2AAR dataset
CHEMBL3314917_1781642	CCCCCNc1ncc(C(=O)O)c2nc(nn12)c3occc3	4.98	4.57	A1AR/A2AAR dataset
CHEMBL3314918_1781643	CC(C)Nc1ncc(C(=O)O)c2nc(nn12)c3occc3	5.35	5.12	A1AR/A2AAR dataset
CHEMBL3314920_1781645	OC(=O)c1cnc(NC2CC2)n3nc(nc13)c4occc4	5.96	6.23	A1AR/A2AAR dataset
CHEMBL3314921_1781646	OC(=O)c1cnc(NC2CCCC2)n3nc(nc13)c4occc4	5.42	4.43	A1AR/A2AAR dataset
CHEMBL3314922_1781647	OC(=O)c1cnc(NCC2CCCCC2)n3nc(nc13)c4occc4	5.425	4.955	A1AR/A2AAR dataset
CHEMBL3314924_1781649	Cc1ccc(CNc2ncc(C(=O)O)c3nc(nn23)c4occc4)cc1	5.56	5.92	A1AR/A2AAR dataset
CHEMBL3403724_1833948	CCOC(=O)c1c2CCCCc2sc1NC(=O)c3sc(Nc4ccccc4)nc3N(C)C	4.39	5.19	A1AR/A2AAR dataset
CHEMBL3403728_1833952	CCOC(=O)c1c2CCCCc2sc1NC(=O)c3sc(Nc4ccccc4)nc3c5ccc(C)cc5	5.11	4.55	A1AR/A2AAR dataset
CHEMBL3403729_1833953	CCOC(=O)c1c2CCCCc2sc1NC(=O)c3sc(Nc4ccc(C)cc4)nc3N(C)C	4.63	4.75	A1AR/A2AAR dataset
CHEMBL3403733_1833957	CN(C)c1nc(Nc2ccc(C)cc2)sc1C(=O)Nc3sc4CCCCc4c3C(=O)N	4.49	4.65	A1AR/A2AAR dataset
CHEMBL3596506_1953450	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccc5)nc23	5.96	8	A1AR/A2AAR dataset
CHEMBL3596505_1953449	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccc(F)cn5)nc23	5.57	7.88	A1AR/A2AAR dataset
CHEMBL3596503_1953447	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccc5F)nc23	5.45	8.07	A1AR/A2AAR dataset
CHEMBL3596502_1953446	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccc(F)cc5)nc23	5.84	8.26	A1AR/A2AAR dataset
CHEMBL3596508_1953452	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cccnc5)nc23	5.06	7.4	A1AR/A2AAR dataset
CHEMBL3596511_1953455	COc1ccccc1N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2	5.08	8.05	A1AR/A2AAR dataset
CHEMBL3596512_1953456	COc1cccc(c1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2	5.3	8.11	A1AR/A2AAR dataset
CHEMBL3596513_1953457	COc1ccc(cc1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2	5.62	8.32	A1AR/A2AAR dataset
CHEMBL3596514_1953458	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnn(C)c5)nc23	4.8	7.61	A1AR/A2AAR dataset
CHEMBL3596515_1953459	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ncc(C)s5)nc23	5.23	7.64	A1AR/A2AAR dataset
CHEMBL3596517_1953461	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5sc(C)nc5C)nc23	5.72	8.85	A1AR/A2AAR dataset
CHEMBL3596518_1953462	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5nsnc5Cl)nc23	5.9	8.28	A1AR/A2AAR dataset
CHEMBL3410302_1837078	CCOC(=O)c1nc(NC(=O)c2ccccc2)nc3nn(C)cc13	4.85	4.79	A1AR/A2AAR dataset
CHEMBL3410301_1837077	CCOC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12	5.46	5.32	A1AR/A2AAR dataset
CHEMBL3410300_1837076	CCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12	5.4	5.3	A1AR/A2AAR dataset
CHEMBL3410299_1837075	CCOC(=O)c1nc(N)nc2nn(cc12)C(C)C	6.05	5.59	A1AR/A2AAR dataset
CHEMBL3410298_1837074	CCOC(=O)c1nc(N)nc2nn(C)cc12	5.06	5.7	A1AR/A2AAR dataset
CHEMBL3410297_1837073	NC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12	4.4	4.8	A1AR/A2AAR dataset
CHEMBL3410295_1837071	CC(C)n1cc2c(nc(N)nc2n1)C(=O)N	5.09	5.04	A1AR/A2AAR dataset
CHEMBL3410294_1837070	Cn1cc2c(nc(N)nc2n1)C(=O)N	4.99	5.52	A1AR/A2AAR dataset
CHEMBL3410324_1837101	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(CCc4ccccc4)cc13	6.22	5.62	A1AR/A2AAR dataset
CHEMBL3407529_1837100	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(CC(C)(C)C)cc13	5.57	5.24	A1AR/A2AAR dataset
CHEMBL3410322_1837098	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(C)cc13	5.23	5.14	A1AR/A2AAR dataset
CHEMBL3410315_1837091	CCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc3nn(CCc4ccccc4)cc13	5.59	5.38	A1AR/A2AAR dataset
CHEMBL3403739_1833963	CCOC(=O)c1c(C)c(sc1NC(=O)c2sc(Nc3ccc(OC)cc3)nc2N(C)C)C(=O)OC	4.85	5.02	A1AR/A2AAR dataset
CHEMBL3403741_1833965	CCOC(=O)c1c(C)c(sc1NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)C(=O)OC	4.72	4.58	A1AR/A2AAR dataset
CHEMBL3410312_1837088	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(CCc4ccccc4)cc13	5.3	5.22	A1AR/A2AAR dataset
CHEMBL3410311_1837087	CCOC(=O)c1nc(NC(=O)c2ccccc2)nc3nn(CCc4ccccc4)cc13	5.29	5.43	A1AR/A2AAR dataset
CHEMBL3410310_1837086	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(CC(C)(C)C)cc13	5.57	5.24	A1AR/A2AAR dataset
CHEMBL3410309_1837085	CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc3nn(cc13)C(C)C	6.16	5.64	A1AR/A2AAR dataset
CHEMBL3403734_1833958	Cc1ccc(cc1)c2nc(Nc3ccccc3)sc2C(=O)Nc4sc5CCCCc5c4C(=O)N	5.62	5.46	A1AR/A2AAR dataset
CHEMBL3314902_1781627	CCOC(=O)c1cnc(NC(c2ccccc2)c3ccccc3)n4nc(nc14)c5occc5	6.03	6.42	A1AR/A2AAR dataset
CHEMBL3314903_1781628	CCOC(=O)c1cnc(NC2CCC2)n3nc(nc13)c4occc4	7.12	7.54	A1AR/A2AAR dataset
CHEMBL3314904_1781629	CCOC(=O)c1cnc(NC2CCCCCC2)n3nc(nc13)c4occc4	6.64	6.63	A1AR/A2AAR dataset
CHEMBL3314906_1781631	CCOC(=O)c1cnc(N2CCCC2)n3nc(nc13)c4occc4	4.81	4.99	A1AR/A2AAR dataset
CHEMBL3314907_1781632	CCOC(=O)c1cnc(N2CCCCC2)n3nc(nc13)c4occc4	5.05	5.09	A1AR/A2AAR dataset
CHEMBL3314909_1781634	CCOC(=O)c1cnc(N(C)C)n2nc(nc12)c3occc3	4.87	5.19	A1AR/A2AAR dataset
CHEMBL3314911_1781636	CCOC(=O)c1cnc(NC2CCCCC2)n3nc(nc13)c4occc4	6.85	7.23	A1AR/A2AAR dataset
CHEMBL3314913_1781638	CCOC(=O)c1cnc(NCC(C)C)n2nc(nc12)c3occc3	7.34	7.35	A1AR/A2AAR dataset
CHEMBL3410307_1837083	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(cc13)C(C)C	5.55	5.55	A1AR/A2AAR dataset
CHEMBL3410306_1837082	CCOC(=O)c1nc(NC(=O)c2ccccc2)nc3nn(cc13)C(C)C	5.37	5.48	A1AR/A2AAR dataset
CHEMBL592435_597839	OC1CCC(CC1)Nc2nc(nc3[nH]ccc23)c4ccccc4	9	6.4	A1AR/A2AAR dataset
CHEMBL592679_597391	Cc1ccc(cc1)C(=O)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4	7.24	5.2	A1AR/A2AAR dataset
CHEMBL1081812_612895	O=C(Nc1ccc(c2ccncc2)c(n1)c3occc3)C4CC4	7.09	7.52	A1AR/A2AAR dataset
CHEMBL1076562_612960	Brc1ccc(NC(=O)C2CC2)nc1c3occc3	6.55	7.46	A1AR/A2AAR dataset
CHEMBL1082005_613042	Cc1oc(cc1)c2nc(NC(=O)C3CC3)ccc2c4ccncc4	7.6	7.96	A1AR/A2AAR dataset
CHEMBL1089904_622886	Cn1cc2c(nc(NC(=O)c3ccccc3)n4nc(nc24)c5ccccc5)n1	6.21	6.49	A1AR/A2AAR dataset
CHEMBL1093202_623048	O=C(Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccccc5)c6ccccc6	6.5	6.02	A1AR/A2AAR dataset
CHEMBL1091268_623050	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccccc5)n1	6.25	6.11	A1AR/A2AAR dataset
CHEMBL1091640_623114	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(F)cc5)n1	5.64	5.6	A1AR/A2AAR dataset
CHEMBL1091641_623115	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(Cl)cc5)n1	5.31	5.08	A1AR/A2AAR dataset
CHEMBL1090461_622021	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(cc5)[N+](=O)[O-])n1	4.64	4.62	A1AR/A2AAR dataset
CHEMBL2151255_1421921	CC[C@@H](Oc1ccccc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.82	5.85	A1AR/A2AAR dataset
CHEMBL1092270_623026	CCCCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4	6.83	9.92	A1AR/A2AAR dataset
CHEMBL1092271_623027	C=CCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4	7.72	10.8	A1AR/A2AAR dataset
CHEMBL1090576_623029	Fc1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	8.49	8.7	A1AR/A2AAR dataset
CHEMBL1090577_623030	Clc1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	10.52	9.82	A1AR/A2AAR dataset
CHEMBL1090578_623031	Clc1cccc(c1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	9.72	10.42	A1AR/A2AAR dataset
CHEMBL1093018_623096	Ic1ccccc1N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	9.4	9.16	A1AR/A2AAR dataset
CHEMBL1169934_647462	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C#N)sc12	7.15	7.3	A1AR/A2AAR dataset
CHEMBL1172274_647461	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)OC)sc12	6.73	6.77	A1AR/A2AAR dataset
CHEMBL1170137_647417	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(NS(=O)(=O)C)cc3)sc12	6.96	7.34	A1AR/A2AAR dataset
CHEMBL1172275_647414	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)n4ccnc4)sc12	6.82	7.11	A1AR/A2AAR dataset
CHEMBL1171349_647360	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)n4cnnn4)sc12	6.89	7.1	A1AR/A2AAR dataset
CHEMBL1170136_647359	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)n4cccn4)sc12	7.11	7.18	A1AR/A2AAR dataset
CHEMBL1170135_647358	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCCCC4)sc12	6.52	7	A1AR/A2AAR dataset
CHEMBL1170134_647357	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCOCC4)sc12	6.8	7.12	A1AR/A2AAR dataset
CHEMBL1082171_613044	O=C(Nc1ccc(c2ccncc2)c(n1)c3cncs3)C4CC4	6.5	6.09	A1AR/A2AAR dataset
CHEMBL1080500_613045	O=C(Nc1ccc(c2ccncc2)c(n1)c3occn3)C4CC4	6.15	5.87	A1AR/A2AAR dataset
CHEMBL1080676_613117	O=C(Nc1ccc(c2ccncc2)c(n1)c3ocnc3)C4CC4	6.2	6.2	A1AR/A2AAR dataset
CHEMBL1082028_613121	Fc1ccccc1c2nc(NC(=O)C3CC3)ccc2c4ccncc4	6.91	7.22	A1AR/A2AAR dataset
LUF5977	c1ccc(cc1)c2nc(c3cccs3)c4nc[nH]c4n2	8.57839607313017	7.82681373158773	A1AR/A2AAR dataset
CHEMBL1082208_613179	CC(=O)Nc1ccc(c2ccncc2)c(n1)c3cccc(F)c3	7.24	6.54	A1AR/A2AAR dataset
CHEMBL1081038_613180	Fc1ccc(cc1)c2nc(NC(=O)C3CC3)ccc2c4ccncc4	7.46	7.41	A1AR/A2AAR dataset
CHEMBL1081039_613181	O=C(Nc1ccc(c2ccncc2)c(n1)c3ccccn3)C4CC4	6.03	6.06	A1AR/A2AAR dataset
CHEMBL1080497_612976	O=C1NNc2nc(c3occc3)c(cc12)c4ccncn4	7.09	6.75	A1AR/A2AAR dataset
CHEMBL1080327_612975	o1cccc1c2nc3[nH]cnc3cc2c4ccncn4	6.14	5.44	A1AR/A2AAR dataset
CHEMBL1650371_1062087	CCC(=O)Nc1cc(nc(n1)c2ccccc2F)c3ccccc3F	7.5	6.99	A1AR/A2AAR dataset
CHEMBL1650372_1062088	CCCC(=O)Nc1cc(nc(n1)c2ccccc2F)c3ccccc3F	7.73	6.85	A1AR/A2AAR dataset
CHEMBL1650379_1062095	CC(=O)Nc1cc(nc(n1)c2ccc3OCOc3c2)c4ccc5OCOc5c4	7.76	5.48	A1AR/A2AAR dataset
CHEMBL1650380_1062096	CCC(=O)Nc1cc(nc(n1)c2ccc3OCOc3c2)c4ccc5OCOc5c4	8.28	5.6	A1AR/A2AAR dataset
CHEMBL1650384_1062101	CC(=O)Nc1cc(nc(n1)c2occc2)c3occc3	7.39	8.09	A1AR/A2AAR dataset
CHEMBL1276853_712824	Cc1nc2C(=O)N(Cc3ccccc3)N=C(Cl)c2c4cc(nn14)c5ccccc5	5.79	5.5	A1AR/A2AAR dataset
CHEMBL341777_224967	O=C(COc1ccccc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6	7.7	7.4	A1AR/A2AAR dataset
CHEMBL1277025_712997	O=C1N(Cc2ccccc2)N=C(c3ccncc3)c4c1ncn5nc(cc45)c6ccccc6	7.99	7.17	A1AR/A2AAR dataset
CHEMBL1290210_716624	C[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5	7.82	5.61	A1AR/A2AAR dataset
CHEMBL1289569_715976	CC[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5	8.07	5.84	A1AR/A2AAR dataset
CHEMBL1289676_716084	OC[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5	8.22	5.72	A1AR/A2AAR dataset
CHEMBL1290102_716515	Cc1cc(on1)C2=C(CCc3ccccc3)c4cc(OCC(=O)NC(C)(C)c5ccccc5)ccc4NC2=O	7.92	5.55	A1AR/A2AAR dataset
CHEMBL1671923_1068947	CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc2ncc(Cl)s2	6.66	7.55	A1AR/A2AAR dataset
CHEMBL1082002_612974	o1cccc1c2nc3[nH]ncc3cc2c4ccncn4	6.32	5.78	A1AR/A2AAR dataset
CHEMBL1082001_612973	Nc1n[nH]c2nc(c3occc3)c(cc12)c4ccncn4	6.45	6.07	A1AR/A2AAR dataset
CHEMBL1081841_612972	CN1C(=O)Nc2nc(c3occc3)c(cc12)c4ccncn4	5.61	5.67	A1AR/A2AAR dataset
CHEMBL1076563_612971	O=C1Nc2cc(c3ccncn3)c(nc2N1)c4occc4	6.5	6.11	A1AR/A2AAR dataset
CHEMBL572906_568643	CCCCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.89	6.94	A1AR/A2AAR dataset
CHEMBL1090489_622750	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(F)cc4)n1	6	6.45	A1AR/A2AAR dataset
CHEMBL1090810_622751	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(Cl)cc4)n1	5.31	5.7	A1AR/A2AAR dataset
CHEMBL1090811_622752	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(Br)cc4)n1	5.54	5.82	A1AR/A2AAR dataset
CHEMBL1090812_622753	COc1ccc(cc1)c2nc3c4cn(C)nc4nc(N)n3n2	5.01	5.92	A1AR/A2AAR dataset
CHEMBL1093430_622821	CCn1ncc2c1nc(N)n3nc(nc23)c4ccc(Cl)cc4	6.92	7.08	A1AR/A2AAR dataset
CHEMBL1089131_622748	CCn1cc2c(nc(N)n3nc(nc23)c4ccc(Cl)cc4)n1	5.8	6.07	A1AR/A2AAR dataset
CHEMBL1093431_622822	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccccc5	7.13	6.71	A1AR/A2AAR dataset
CHEMBL1093432_622823	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccc(F)cc5	7.41	6.9	A1AR/A2AAR dataset
CHEMBL1290212_716626	CC(C)CCC1=C(C(=O)Nc2ccc(OCC(=O)NC(C)(C)c3ccccc3)cc12)c4nccs4	5.22	5.97	A1AR/A2AAR dataset
CHEMBL1290324_716739	CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(CCC(F)(F)F)c2c1)c3nccs3)c4ccccc4	5.95	6.06	A1AR/A2AAR dataset
CHEMBL1650342_1062055	CCCC(=O)Nc1nc(cc(n1)c2cccs2)c3cccs3	6.59	6.7	A1AR/A2AAR dataset
CHEMBL1650347_1062060	CCC(=O)Nc1nc(cc(n1)c2ccsc2)c3ccsc3	6.44	5.72	A1AR/A2AAR dataset
CHEMBL480443_473840	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3nccs3	6.82	7.7	A1AR/A2AAR dataset
CHEMBL456271_496665	CCOCC1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.38	6.34	A1AR/A2AAR dataset
CHEMBL450826_500015	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OC(C)(C)C(=O)N4CCN(CC4)c5nc6cc(Cl)ccc6s5)cc3	7.1	5	A1AR/A2AAR dataset
CHEMBL482436_500129	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4	5.65	6.48	A1AR/A2AAR dataset
CHEMBL520782_468045	Cc1ccc2cc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)ccc2n1	6.39	8.62	A1AR/A2AAR dataset
CHEMBL513364_447622	Cc1cnc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc2c1	6.45	8.7	A1AR/A2AAR dataset
CHEMBL456051_496609	CCCC1CCN(C1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.65	7.59	A1AR/A2AAR dataset
CHEMBL457573_496743	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@@H]3COc4ccccn4	7.19	7.4	A1AR/A2AAR dataset
CHEMBL521082_473842	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3ccccn3	7.16	7.34	A1AR/A2AAR dataset
CHEMBL510696_496794	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3cccs3	6.69	7.33	A1AR/A2AAR dataset
CHEMBL446738_473841	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3ccccn3	6.9	7.3	A1AR/A2AAR dataset
CHEMBL482011_473913	COC[C@H]1CCCN1c2cc(NC(=O)CC(C)C)nc(n2)n3nc(C)cc3C	7.04	7.3	A1AR/A2AAR dataset
CHEMBL521081_473839	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3oc(C)cc3	6.67	6.92	A1AR/A2AAR dataset
CHEMBL482329_475518	CN(CCN1CCN(CC1)c2ccc(F)cc2F)c3cc4nc(nn4c(N)n3)c5cccc(c5)C#N	5.95	8.75	A1AR/A2AAR dataset
CHEMBL508786_496747	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3oc(C)cc3	7.98	8.57	A1AR/A2AAR dataset
CHEMBL1098075_625862	O=C(Nc1nc(nc2nn(CCc3ccccc3)cc12)c4ccccc4)c5ccccc5	7.57	6.64	A1AR/A2AAR dataset
CHEMBL1096409_625941	Clc1cccc(c1)C(=O)Nc2nc(nc3nn(CCc4ccccc4)cc23)c5ccccc5	5.98	6.5	A1AR/A2AAR dataset
CHEMBL1098109_625616	Cn1cc2c(NC(=O)c3cccc(Cl)c3)nc(nc2n1)c4ccccc4	5.97	6.05	A1AR/A2AAR dataset
CHEMBL1172442_648187	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N(C)CCOC)sc12	6.75	7.59	A1AR/A2AAR dataset
CHEMBL1170583_648186	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCN(C)CC4)sc12	6.92	7.05	A1AR/A2AAR dataset
CHEMBL1170582_648185	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)NC)sc12	6.73	7.08	A1AR/A2AAR dataset
CHEMBL1171200_648184	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCCC4)sc12	7.3	7.17	A1AR/A2AAR dataset
CHEMBL1170367_648112	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12	7	7.29	A1AR/A2AAR dataset
CHEMBL1170519_647613	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cc[nH]c3)sc12	7.46	7.75	A1AR/A2AAR dataset
CHEMBL1171164_647671	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12	8.22	8.52	A1AR/A2AAR dataset
CHEMBL1171165_647672	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12	8.05	8.52	A1AR/A2AAR dataset
CHEMBL17002_18562	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)C)cc3	6.8	6.95	A1AR/A2AAR dataset
CHEMBL275149_18817	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)N(Cc4ccccc4)Cc5ccccc5)cc3	6.16	6.19	A1AR/A2AAR dataset
CHEMBL1210734_684550	Nc1nc(c2nnn(Cc3ccccc3F)c2n1)n4cncn4	5.53	6.4	A1AR/A2AAR dataset
CHEMBL1222145_688578	CCOC(=O)c1sc(NC(=O)c2occc2)nc1c3ccccc3	7.02	7.89	A1AR/A2AAR dataset
CHEMBL1222241_688675	CCCC(=O)c1sc(NC(=O)c2occc2)nc1c3ccccc3	7.05	7.21	A1AR/A2AAR dataset
CHEMBL1222242_688676	CCOCc1sc(NC(=O)c2occc2)nc1c3ccccc3	7.04	6.72	A1AR/A2AAR dataset
CHEMBL1171525_647517	COC(=O)CN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12	7.64	8.3	A1AR/A2AAR dataset
CHEMBL1170295_647516	COc1ccc(N(CC(=O)O)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	5.59	5.66	A1AR/A2AAR dataset
CHEMBL2377227_1559072	Nc1nc(nc2sc(Cc3ccccc3)cc12)C4CCCO4	5.53	6.17	A1AR/A2AAR dataset
CHEMBL1170131_647465	COc1ccc(N(CC(=O)N(C)C)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	5.8	6.32	A1AR/A2AAR dataset
CHEMBL1170130_647464	CCN(C(=O)C)c1ccc(Cl)c2nc(NC(=O)c3ccc(F)cc3)sc12	7.52	7.82	A1AR/A2AAR dataset
CHEMBL466021_479497	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccccc4)cc3	7.69	7.54	A1AR/A2AAR dataset
CHEMBL512276_479555	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccc(F)cc4)cc3	9.4	6.93	A1AR/A2AAR dataset
CHEMBL3827582_2095355	Fc1cccc(F)c1Nc2nc3c(ncnc3s2)N4CCCC4	5.64	5.65	A1AR/A2AAR dataset
CHEMBL1171526_647518	COCCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12	6.96	7.42	A1AR/A2AAR dataset
CHEMBL1171524_647560	COc1ccc(N(CCCO)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7	7.54	A1AR/A2AAR dataset
CHEMBL1172268_647562	COc1ccc(N(C(F)F)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7.52	7.22	A1AR/A2AAR dataset
CHEMBL1172269_647563	COc1ccc(N(CC(F)(F)F)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7.38	7.46	A1AR/A2AAR dataset
CHEMBL1171897_647610	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12	7.18	7.66	A1AR/A2AAR dataset
CHEMBL1171898_647611	COc1ccc(N(C)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7.18	7.41	A1AR/A2AAR dataset
CHEMBL1098108_625615	COc1ccc(cc1)C(=O)Nc2nc(nc3nn(C)cc23)c4ccccc4	5.98	5.5	A1AR/A2AAR dataset
CHEMBL1097737_625861	Nc1nc(nc2nn(CCc3ccccc3)cc12)c4ccccc4	5.6	6	A1AR/A2AAR dataset
CHEMBL1097050_625863	COc1ccc(cc1)C(=O)Nc2nc(nc3nn(CCc4ccccc4)cc23)c5ccccc5	5.62	5.95	A1AR/A2AAR dataset
CHEMBL1096754_625614	Cn1cc2c(NC(=O)c3ccccc3)nc(nc2n1)c4ccccc4	6.48	6.14	A1AR/A2AAR dataset
CHEMBL1094987_625682	Nc1nc(nc2nn(Cc3ccccc3)cc12)c4ccccc4	6.51	6.92	A1AR/A2AAR dataset
CHEMBL1094143_625683	O=C(Nc1nc(nc2nn(Cc3ccccc3)cc12)c4ccccc4)c5ccccc5	7.28	6.74	A1AR/A2AAR dataset
CHEMBL594226_591848	Cc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	7.08	7.8	A1AR/A2AAR dataset
CHEMBL611954_591800	Nc1nc(cc(n1)c2ccccc2F)C(=O)NCc3ccccn3	7.32	7.77	A1AR/A2AAR dataset
CHEMBL593986_591674	Nc1nc(cc(n1)c2cccc(F)c2)C(=O)NCc3ccccn3	7.42	7.75	A1AR/A2AAR dataset
CHEMBL593259_591737	Cc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	7.17	7.75	A1AR/A2AAR dataset
CHEMBL594907_591823	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3cccc(Cl)c3	7.25	7.64	A1AR/A2AAR dataset
CHEMBL594137_591860	COc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	6.7	7.62	A1AR/A2AAR dataset
CHEMBL607539_591752	Nc1nc(nc(n1)c2occc2)C(=O)NCc3ccccn3	6.65	7.6	A1AR/A2AAR dataset
CHEMBL603748_591905	CCn1ccnc1CNC(=O)c2cc(nc(N)n2)c3oc(C)cc3	6.42	8.46	A1AR/A2AAR dataset
CHEMBL609603_591689	Nc1nc(nc(n1)c2occc2)C(=O)NCc3ccccc3Cl	7.39	8.31	A1AR/A2AAR dataset
CHEMBL595132_591802	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3	7.42	8.22	A1AR/A2AAR dataset
CHEMBL572419_569000	O=C(Cc1ccsc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6	7.64	7.89	A1AR/A2AAR dataset
CHEMBL575205_569006	O=C(Cc1ccc2ccccc2c1)Nc3nc4nn(CCc5ccccc5)cc4c6nc(nn36)c7occc7	7.24	7.38	A1AR/A2AAR dataset
CHEMBL576567_569004	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1	6.85	7.8	A1AR/A2AAR dataset
CHEMBL576538_569003	COc1ccc(CC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	6.88	7.2	A1AR/A2AAR dataset
CHEMBL574775_568990	CCCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	7.1	7.33	A1AR/A2AAR dataset
CHEMBL597560_603918	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4c(F)cccc4F)n(C)c3C1=O	6.92	6.75	A1AR/A2AAR dataset
CHEMBL597559_603917	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4occc4)n(C)c3C1=O	7	6.66	A1AR/A2AAR dataset
CHEMBL603878_603916	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4cccs4)n(C)c3C1=O	7.02	6.91	A1AR/A2AAR dataset
CHEMBL597354_603857	CCN1C(=O)N(Cc2ccccc2)c3nc(Cc4cccs4)n(C)c3C1=O	6.41	6.12	A1AR/A2AAR dataset
CHEMBL597955_603740	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4cccs4)[nH]c3C1=O	6.17	5.4	A1AR/A2AAR dataset
CHEMBL593975_591933	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3cccc(F)c3	7.51	8.05	A1AR/A2AAR dataset
CHEMBL609308_591812	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cc(C)cc(C)n3	7.24	8.02	A1AR/A2AAR dataset
CHEMBL593999_591709	Cc1ccccc1CNC(=O)c2nc(N)nc(n2)c3occc3	6.98	7.91	A1AR/A2AAR dataset
CHEMBL595845_591769	Nc1nc(cc(n1)c2ccccc2)C(=O)NCc3ccccn3	7.18	7.85	A1AR/A2AAR dataset
CHEMBL593973_591803	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3F	7.42	7.85	A1AR/A2AAR dataset
CHEMBL275605_18809	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)NCc4ccccc4)cc3	7.2	7.7	A1AR/A2AAR dataset
CHEMBL16929_18646	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3	7.74	7.78	A1AR/A2AAR dataset
CHEMBL275427_18639	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3	7.3	6.72	A1AR/A2AAR dataset
CHEMBL201145_336772	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3	7.68	7.51	A1AR/A2AAR dataset
CHEMBL199611_336786	CC(Oc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2)C(=O)Nc4ccccc4	8.11	7.32	A1AR/A2AAR dataset
CHEMBL201750_336717	COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3	7.49	5.31	A1AR/A2AAR dataset
CHEMBL199446_336698	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3	7.83	7.19	A1AR/A2AAR dataset
CHEMBL210585_352455	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)NCCc4ccccc4	6.73	7.49	A1AR/A2AAR dataset
CHEMBL212625_352423	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccccc5)CC4	5.6875	6.32	A1AR/A2AAR dataset
CHEMBL209230_352681	CCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)NCc4ccccc4	7.26	6.79	A1AR/A2AAR dataset
CHEMBL414157_361763	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CCC(CCC(=O)O)(CC3)CC4	8.145	5.19	A1AR/A2AAR dataset
CHEMBL216200_361785	CCCN1C(=O)N2C[C@H](N=C2c3[nH]c(nc13)C45CCC(CCC(=O)O)(CC4)CC5)C(C)C	7.35	4.75	A1AR/A2AAR dataset
CHEMBL218458_361770	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CCC(O)(CC3)CC4	8.7	6.26	A1AR/A2AAR dataset
CHEMBL595863_591918	COc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	6.56	6.81	A1AR/A2AAR dataset
CHEMBL595844_591768	Nc1nc(nc(n1)c2occc2)C(=O)NCc3ccncc3	6.23	6.38	A1AR/A2AAR dataset
CHEMBL595147_591882	Cc1oc(cc1)c2cc(nc(C)n2)C(=O)NCc3ccccn3	5.38	5.95	A1AR/A2AAR dataset
CHEMBL593749_591888	CC(C)c1nc(cc(n1)c2oc(C)cc2)C(=O)NCc3ccccn3	5.96	5.76	A1AR/A2AAR dataset
CHEMBL595864_591919	CN(C)c1nc(cc(n1)c2oc(C)cc2)C(=O)NCc3ccccn3	5.85	5.75	A1AR/A2AAR dataset
CHEMBL595131_591801	COc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.6	7.55	A1AR/A2AAR dataset
CHEMBL608980_591714	Nc1nc(cc(n1)c2cccc(Cl)c2)C(=O)NCc3ccccn3	7.4	7.51	A1AR/A2AAR dataset
CHEMBL596088_591790	Cc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.93	7.44	A1AR/A2AAR dataset
CHEMBL607542_591898	CNc1nc(cc(n1)c2oc(C)cc2)C(=O)NCc3ccccn3	6.82	7.2	A1AR/A2AAR dataset
CHEMBL1222373_688809	O=C(Cc1ccccc1)Nc2nc(c3ccccc3)c(s2)c4nocn4	5.77	6.15	A1AR/A2AAR dataset
CHEMBL1221455_687881	Cc1noc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4	6.57	6.7	A1AR/A2AAR dataset
CHEMBL1221458_687884	CC(C)CC(=O)Nc1nc(c2ccccc2)c(s1)c3onc(C)n3	7.57	7.32	A1AR/A2AAR dataset
CHEMBL1221459_687885	Cc1noc(n1)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4	6.75	6.72	A1AR/A2AAR dataset
CHEMBL1671934_1068958	CC(C)(C)CC(=O)Nc1ccc(cc1Cl)C(=O)Nc2nccs2	6.68	7.66	A1AR/A2AAR dataset
CHEMBL1672611_1070013	O=C(Nc1cnc(c2ccncc2)c(n1)c3occc3)C4CC4	7.26	7.36	A1AR/A2AAR dataset
CHEMBL1672612_1070014	CC(=O)Nc1cnc(c2ccncc2)c(n1)c3occc3	6.34	6.14	A1AR/A2AAR dataset
CHEMBL1650385_1062102	CCC(=O)Nc1cc(nc(n1)c2occc2)c3occc3	7.81	8.19	A1AR/A2AAR dataset
CHEMBL1650386_1062103	CCCC(=O)Nc1cc(nc(n1)c2occc2)c3occc3	8.11	8.24	A1AR/A2AAR dataset
CHEMBL1650388_1062105	CCC(=O)Nc1cc(nc(n1)c2cccs2)c3cccs3	7.48	6.94	A1AR/A2AAR dataset
CHEMBL1650389_1062106	CCCC(=O)Nc1cc(nc(n1)c2cccs2)c3cccs3	7.48	6.82	A1AR/A2AAR dataset
CHEMBL1650391_1062108	CCC(=O)Nc1cc(nc(n1)c2cocc2)c3cocc3	6.88	7.08	A1AR/A2AAR dataset
CHEMBL1650394_1062111	CCC(=O)Nc1cc(nc(n1)c2ccsc2)c3ccsc3	7.41	7.2	A1AR/A2AAR dataset
CHEMBL1221506_687933	CCn1nnc(n1)c2sc(NC(=O)C3CC3)nc2c4ccccc4	6.68	7.11	A1AR/A2AAR dataset
CHEMBL1221508_687935	CCn1nnc(n1)c2sc(NC(=O)Cc3ccccc3)nc2c4ccccc4	5.92	6.34	A1AR/A2AAR dataset
CHEMBL1222246_688680	Cc1onc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4	6.11	6.16	A1AR/A2AAR dataset
CHEMBL1222303_688738	Cc1onc(n1)c2sc(NC(=O)C3CC3)nc2c4ccccc4	6.82	7.55	A1AR/A2AAR dataset
CHEMBL1222304_688739	CC(C)CC(=O)Nc1nc(c2ccccc2)c(s1)c3noc(C)n3	7.09	7.48	A1AR/A2AAR dataset
CHEMBL1222370_688806	O=C(Nc1nc(c2ccccc2)c(s1)c3nocn3)C4CC4	6.51	6.92	A1AR/A2AAR dataset
CHEMBL554967_555290	CCCN1C(=O)N(CCC)c2c([nH]c3cnccc23)C1=O	5.85	5.44	A1AR/A2AAR dataset
CHEMBL541185_556997	CN1C(=O)N(C)c2c([nH]c3cccnc23)C1=O	6.42	6.05	A1AR/A2AAR dataset
CHEMBL569844_560558	CN1C(=O)N(C)c2c([nH]c3cnccc23)C1=O	4.93	5	A1AR/A2AAR dataset
CHEMBL576153_569720	Clc1ccc(OCC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	7.15	7.57	A1AR/A2AAR dataset
CHEMBL573088_569710	Clc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.59	7.05	A1AR/A2AAR dataset
CHEMBL575605_569715	O=C(Cc1ccc2ccccc2c1)Nc3nc4nn(CCCc5ccccc5)cc4c6nc(nn36)c7occc7	6.62	7.13	A1AR/A2AAR dataset
CHEMBL573771_568997	O=C(Cc1ccc(cc1)c2ccccc2)Nc3nc4nn(CCc5ccccc5)cc4c6nc(nn36)c7occc7	7.07	7.33	A1AR/A2AAR dataset
CHEMBL573780_568996	O=C(Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5occc5)C(c6ccccc6)c7ccccc7	6.94	7.28	A1AR/A2AAR dataset
CHEMBL265212_430029	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.56	6.58	A1AR/A2AAR dataset
CHEMBL578224_568986	Cn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.86	6.67	A1AR/A2AAR dataset
CHEMBL575204_569005	Cn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1	6.72	7.11	A1AR/A2AAR dataset
CHEMBL573779_568993	CCn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1	6.83	7.8	A1AR/A2AAR dataset
CHEMBL575198_568992	CCn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1	6.81	7.64	A1AR/A2AAR dataset
CHEMBL594363_591874	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncc[nH]3	6.43	9	A1AR/A2AAR dataset
CHEMBL596308_591855	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccc[nH]3	6.57	8.7	A1AR/A2AAR dataset
CHEMBL573089_569712	CC(C)CCn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n4nc(nc24)c5occc5)n1	6.92	7.73	A1AR/A2AAR dataset
CHEMBL574263_569706	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	7.32	8.27	A1AR/A2AAR dataset
CHEMBL572386_569725	Clc1cccc(CC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)c1	7.88	8.24	A1AR/A2AAR dataset
CHEMBL573327_569721	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	7.65	8.56	A1AR/A2AAR dataset
CHEMBL576185_568641	CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	7.86	8.73	A1AR/A2AAR dataset
CHEMBL572601_569717	CCCCn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1	7.59	8.5	A1AR/A2AAR dataset
CHEMBL555047_557010	CCCOc1cnc2c3N(CCC)C(=O)N(CCC)C(=O)c3[nH]c2c1	6.04	5.83	A1AR/A2AAR dataset
LUF6017	COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3ccccc3	7.1791420105603	6.80410034759077	A1AR/A2AAR dataset
LUF6028	NC1=NC(NC(=C1C#N)c2ccccc2)c3ccccc3	7.17069622716897	6.58838029403677	A1AR/A2AAR dataset
LUF6020	Nc1nc(SCc2ncc[nH]2)nc(c3ccccc3)c1C#N	7.08830984124614	7.0395292224657	A1AR/A2AAR dataset
LUF6032	Clc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(C#N)c(n2)c4ccccc4	7.03479829897409	7.48280410205003	A1AR/A2AAR dataset
LUF6084	Cc1oc(cc1)c2cc(nc(N)c2C#N)c3occc3	6.98296666070122	7.83268266525182	A1AR/A2AAR dataset
LUF6073	COc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(C#N)c(n2)c4ccccc4	6.98296666070122	6.52287874528034	A1AR/A2AAR dataset
LUF6076	Cc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(C#N)c(n2)c4ccccc4	6.92811799269387	6.80134291304558	A1AR/A2AAR dataset
LUF5901	O=C(Nc1nc2c(CCc3ccccc23)s1)C4CCCC4	6.7594507517174	6.56224943717961	A1AR/A2AAR dataset
LUF6082	COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3occc3	6.60554831917378	7.03479829897409	A1AR/A2AAR dataset
CHEMBL3313941_1781600	Nc1ncc(C(=O)NCCc2ccccc2)c3nc(nn13)c4occc4	7.24	8.15490195998574	A1AR/A2AAR dataset
CHEMBL197669_329541	CCCCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.095	7.95860731484177	A1AR/A2AAR dataset
CHEMBL196259_329546	Cn1c(nc2c(N)nc(CCc3ccccc3)nc12)n4nccn4	7.1	7.79588001734407	A1AR/A2AAR dataset
CHEMBL259933_432057	CCCC(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccc4OCOc4c3	8.08	7.67162039656126	A1AR/A2AAR dataset
CHEMBL513320_489029	Nc1nc(cc(c2ccc3OCOc3c2)c1C#N)c4occc4	7.96	7.59859945921846	A1AR/A2AAR dataset
CHEMBL455264_489242	Nc1nc(cc(c2cccs2)c1C#N)c3cccs3	7.37	7.49214412830417	A1AR/A2AAR dataset
CHEMBL261085_432263	O=C(Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3)C4CC4	8.03	7.34198860334289	A1AR/A2AAR dataset
CHEMBL476308_489244	Nc1nc(cc(c2ccccc2)c1C#N)c3cccs3	7.92	7.05749589383192	A1AR/A2AAR dataset
CHEMBL513519_488955	Nc1nc(cc(c2ccc(Cl)c(Cl)c2)c1C#N)c3occc3	7.17	6.71444269099223	A1AR/A2AAR dataset
CHEMBL468229_489033	Nc1nc(cc(c2cccc(OC(F)(F)F)c2)c1C#N)c3occc3	6.57	6.58169870868025	A1AR/A2AAR dataset
LUF7557	OCCCCNc1ncc(c2cccc(Cl)c2)c(n1)c3ccccc3	7.60380065290426	7.06048074738138	A1AR/A2AAR dataset
LUF5694	Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.59859945921846	6.77006231409207	A1AR/A2AAR dataset
LUF6026	O=C(Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3)C4CC4	7.5543957967264	7.30277065724028	A1AR/A2AAR dataset
LUF6052	Nc1nc(cc(c2ccccc2)c1C#N)c3occc3	7.54821356447571	7.97881070093006	A1AR/A2AAR dataset
LUF6054	Nc1nc(cc(c2occc2)c1C#N)c3cccs3	7.53610701101409	7.92081875395237	A1AR/A2AAR dataset
LUF6013	Nc1nc(cc(c2cccc(OC(F)(F)F)c2)c1C#N)c3ccccc3	7.47366072261016	7.24	A1AR/A2AAR dataset
LUF6086	COc1ccc(cc1)c2cc(nc(N)c2C#N)c3occc3	7.46470587995723	7.38721614328026	A1AR/A2AAR dataset
LUF6098	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3occc3	7.31515463835559	6.84163750790475	A1AR/A2AAR dataset
LUF6097	Nc1nc(cc(c2ccc(O)cc2)c1C#N)c3occc3	7.26921772433361	7.3840499483436	A1AR/A2AAR dataset
LUF7102	COc1cccc(c1)c2cnc(N)nc2c3ccccc3	7.26520017041115	6.81247927916354	A1AR/A2AAR dataset
LUF7009	Nc1ncc(c2cccc(Cl)c2)c(n1)c3ccccc3	7.25963731050576	6.92081875395237	A1AR/A2AAR dataset
LUF6123	Cc1cccc(c1)c2cc(nc(N)c2C#N)c3occc3	7.19111413264019	6.85387196432176	A1AR/A2AAR dataset
CHEMBL516770_472366	Nc1nc(c2occc2)c3nnn(Cc4ccc(N)c(O)c4)c3n1	6.6	8.8	A1AR/A2AAR dataset
CHEMBL517886_471458	Nc1nc(c2occc2)c3nnn(Cc4ccc(N)c(F)c4)c3n1	6.92	9.16	A1AR/A2AAR dataset
CHEMBL460975_471455	Nc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1	6.72	8.82	A1AR/A2AAR dataset
CHEMBL461650_471382	Nc1nc(c2occc2)c3nnn(Cc4occc4)c3n1	7.11	8.06	A1AR/A2AAR dataset
CHEMBL488151_523490	CN(C)CCOc1cccc(c1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	6.1	6.4	A1AR/A2AAR dataset
CHEMBL488152_523491	CCN(CC)CCOc1cccc(c1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	4.85	7	A1AR/A2AAR dataset
CHEMBL488366_523492	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccc(OCCN4CCCCC4)c3	5.68	6.1	A1AR/A2AAR dataset
CHEMBL488367_523493	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccc(OCCN4CCOCC4)c3	5.68	5.85	A1AR/A2AAR dataset
CHEMBL486316_523545	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccc(OCCN4CCCC4)c3	5.8	6.4	A1AR/A2AAR dataset
CHEMBL195001_329547	CC(C)c1nc(N)c2nc(n(C)c2n1)n3nccn3	5.64	6.04431224968649	A1AR/A2AAR dataset
CHEMBL522268_457040	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCc5cccs5)nc24	5.71	8.05	A1AR/A2AAR dataset
CHEMBL464928_458065	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5ccccn5)nc24	5.92	7.92	A1AR/A2AAR dataset
CHEMBL523815_457997	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCC5CC5)nc24	5.97	6.3	A1AR/A2AAR dataset
CHEMBL472951_457725	COc1ccccc1CN2C(=O)N(c3cccc(C)c3)c4nc(NC5CC5)ncc24	5.73	6.5	A1AR/A2AAR dataset
CHEMBL472952_457727	COc1ccccc1CN2C(=O)N(c3cccc(c3)C#N)c4nc(NC5CC5)ncc24	5.49	5.59	A1AR/A2AAR dataset
CHEMBL521742_457794	COc1cccc(c1)N2C(=O)N(Cc3ccccc3F)c4cnc(NC5CC5)nc24	6.7	7.48	A1AR/A2AAR dataset
CHEMBL522628_457922	COc1cccc(c1)N2C(=O)N(c3ccccc3OC)c4cnc(NC5CC5)nc24	5.9	5.29	A1AR/A2AAR dataset
LUF5767	CCC(C)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	8.65364702554936	6.04624030826677	A1AR/A2AAR dataset
LUF6035	Brc1c(nc(NC(=O)C2CCCC2)nc1c3ccccc3)c4ccccc4	8.62342304294349	6.55129368009492	A1AR/A2AAR dataset
CHEMBL1076587_613122	Fc1cccc(c1)c2nc(NC(=O)C3CC3)ccc2c4ccncc4	7.85	7.24	A1AR/A2AAR dataset
LUF6058	O=C(Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccc4OCOc4c3)C5CCCC5	8.55284196865778	7.5654310959658	A1AR/A2AAR dataset
LUF6031	Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3	8.48280410205003	7.64397414280688	A1AR/A2AAR dataset
LUF6055	Nc1nc(nc(c2ccc3OCOc3c2)c1C#N)c4ccccc4	8.30980391997149	7.35359627377693	A1AR/A2AAR dataset
LUF5665	o1cccc1c2nc3c(nc(nc3[nH]2)c4ccccc4)c5ccccc5	8.28567024025477	7.74232142513081	A1AR/A2AAR dataset
LUF_5564	CCCn1c(Br)nc2c(NC3CCCC3)ncnc12	7.48280410205003	6.79588001734407	A1AR/A2AAR dataset
LUF_5601	Cn1c(Br)nc2c(N)ncnc12	6.33068311943389	6.92	A1AR/A2AAR dataset
LUF_5453	Nc1nc(Nc2ccccc2)nc3nc(nn13)c4occc4	8.1505805862031	8.45	A1AR/A2AAR dataset
LUF_5477	Nc1nc(NCC2CCCCC2)nc3nc(nn13)c4occc4	6.80134291304558	8.96	A1AR/A2AAR dataset
GIFT_162	Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4	6.5900668766687	8.82	A1AR/A2AAR dataset
LUF7044	Nc1ncc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3	9.34008379993015	8.88605664769316	A1AR/A2AAR dataset
LUF5978	CC(C)Cc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	9.25963731050576	6.72353819582676	A1AR/A2AAR dataset
LUF5980	CC(C)c1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	9.21467016498923	6.63827216398241	A1AR/A2AAR dataset
LUF5957	C1CCC(CC1)c2nc3c(nc(nc3[nH]2)c4ccccc4)c5ccccc5	9.13667713987954	6.92775010238648	A1AR/A2AAR dataset
LUF5956	CC(C)c1nc2c(nc(nc2[nH]1)c3ccccc3)c4ccccc4	9.08618614761628	6.83003182600311	A1AR/A2AAR dataset
LUF5983	CCC(CC)c1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	9.06048074738138	6.60730304674033	A1AR/A2AAR dataset
LUF5981	C1CCC(CC1)c2nc3c(cc(nc3[nH]2)c4ccccc4)c5ccccc5	9.04095860767891	6.71219827006977	A1AR/A2AAR dataset
LUF6040	O=C(Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3)C4CCCC4	8.93554201077308	6.79860287567955	A1AR/A2AAR dataset
LUF7111	Nc1ncc(c2ccc(O)cc2)c(n1)c3ccccc3	8.85387196432176	8.88605664769316	A1AR/A2AAR dataset
LUF6043	Brc1c(nc(NC(=O)C2CCCC2)nc1c3ccc4OCOc4c3)c5ccccc5	8.85078088734462	6.33068311943389	A1AR/A2AAR dataset
LUF6041	Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccc4OCOc4c3	8.73992861201492	8.2839966563652	A1AR/A2AAR dataset
LUF6027	CCCC(=O)Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3	7.89962945488244	7.15801519540989	A1AR/A2AAR dataset
LUF7130	Nc1ncc(c2cccc(c2)C(F)(F)F)c(n1)c3ccccc3	7.86327943284359	7.0087739243075	A1AR/A2AAR dataset
LUF5976	Nc1nc(cc(c2ccccc2)c1C#N)c3ccccc3	7.86012091359876	6.89962945488244	A1AR/A2AAR dataset
LUF6069	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3)C5CC5	7.84466396253494	7.15989390554324	A1AR/A2AAR dataset
LUF5730	CCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.75448733218585	6.9072793553159	A1AR/A2AAR dataset
LUF5970	o1cccc1c2nc(c3ccccc3)c4nc[nH]c4n2	7.70774392864352	7.76700388960785	A1AR/A2AAR dataset
LUF6006	Nc1nc(cc(c2ccccc2)c1C#N)c3cccc(O)c3	7.69680394257951	6.76447155309245	A1AR/A2AAR dataset
LUF5963	c1ccc(cc1)c2nc(c3ccccc3)c4nc([nH]c4n2)c5ccccc5	7.67985371388895	7.17848647159523	A1AR/A2AAR dataset
LUF6081	Nc1nc(cc(c2cccs2)c1C#N)c3ccccc3	7.61083391563547	7.26600071346161	A1AR/A2AAR dataset
LUF5747	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CC4	7.60380065290426	6.64187471472335	A1AR/A2AAR dataset
LUF5984	CC(C)(C)c1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	8.26121944151563	5.97674754036629	A1AR/A2AAR dataset
LUF6039	Nc1nc(cc(c2occc2)c1C#N)c3ccccc3	8.23507701535011	7.71444269099223	A1AR/A2AAR dataset
LUF6045	CCC(CC)C(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3	8.19314197048118	7.26360349772336	A1AR/A2AAR dataset
LUF5737	CC(C)C(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	8.05207638016827	5.82798119057544	A1AR/A2AAR dataset
LUF5745	CCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	8.02227639471115	7.08618614761628	A1AR/A2AAR dataset
LUF6024	Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3	7.96657624451305	7.72124639904717	A1AR/A2AAR dataset
aan46	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3	7.95860731484177	8.07428571428571	A1AR/A2AAR dataset
LUF5751	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CCCC4	7.94309514866353	5.80354745829661	A1AR/A2AAR dataset
LUF7112	Nc1ncc(c2ccc(O)c(O)c2)c(n1)c3ccccc3	7.93930215964639	8.32790214206428	A1AR/A2AAR dataset
CHEMBL3114150_1617116	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(C)cc3)nc2n1	5.39	5.96	A1AR/A2AAR dataset
CHEMBL487765_516453	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccccc3	6.54	7.06	A1AR/A2AAR dataset
CHEMBL487569_516531	COc1cc(OC)cc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	7.66	9.71	A1AR/A2AAR dataset
CHEMBL486131_516535	COc1cncc(c1)c2cc(NC(=O)CN3CCOCC3)nc(n2)n4nc(C)cc4C	6.03	8.4	A1AR/A2AAR dataset
CHEMBL519549_516614	COC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(OC)c3	6.11	8.13	A1AR/A2AAR dataset
CHEMBL65976_101593	Cn1cnc2c(N)ncnc12	4.92	5.16	A1AR/A2AAR dataset
CHEMBL304009_102004	CCn1cnc2c(N)ncnc12	5.13	5.66	A1AR/A2AAR dataset
CHEMBL468633_476369	CCn1c(Br)nc2c(N)ncnc12	6.55	7.28	A1AR/A2AAR dataset
CHEMBL475023_476370	CCCn1cnc2c(N)ncnc12	5.03	5.02	A1AR/A2AAR dataset
CHEMBL67199_101867	CC(C)n1cnc2c(N)ncnc12	5.37	5.39	A1AR/A2AAR dataset
CHEMBL448396_476373	CC(C)n1cnc2ncnc(N)c12	4.7	4.92	A1AR/A2AAR dataset
CHEMBL466044_476375	CCC(C)n1cnc2c(N)ncnc12	4.47	4.8	A1AR/A2AAR dataset
CHEMBL509367_476377	CCC(C)n1c(Br)nc2c(N)ncnc12	5.51	6.41	A1AR/A2AAR dataset
CHEMBL474207_476450	CC(C)Cn1c(Br)nc2c(N)ncnc12	5.31	5.22	A1AR/A2AAR dataset
CHEMBL505089_476453	CCCCn1c(Br)nc2c(N)ncnc12	5.5	6.14	A1AR/A2AAR dataset
CHEMBL267200_427095	Nc1nc(c2cc[nH]n2)c3cnn(Cc4ccccc4F)c3n1	5.79	7.8	A1AR/A2AAR dataset
CHEMBL402103_427143	CS(=O)(=O)c1ccc(Cn2ncc3c(nc(N)nc23)c4occc4)cc1	5.95	6.47	A1AR/A2AAR dataset
CHEMBL256344_427142	Nc1nc(c2occc2)c3cnn(Cc4ccc(cc4)C(F)(F)F)c3n1	7.33	8.22	A1AR/A2AAR dataset
CHEMBL257984_427192	Nc1nc(c2occc2)c3cnn(Cc4cccc(c4)C(=O)O)c3n1	5.2	5.88	A1AR/A2AAR dataset
CHEMBL256360_427239	Nc1nc(c2occc2)c3cnn(Cc4cccc(c4)[N+](=O)[O-])c3n1	6.3	8.4	A1AR/A2AAR dataset
CHEMBL256361_427241	COC(=O)c1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1	6.11	8.4	A1AR/A2AAR dataset
CHEMBL401973_427281	COc1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1	6.55	8.7	A1AR/A2AAR dataset
CHEMBL257757_427285	Nc1nc(c2occc2)c3cnn(Cc4cccc(Cl)c4)c3n1	6.69	9	A1AR/A2AAR dataset
CHEMBL469119_479343	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccc(F)cc4)cc3	7.75	7.14	A1AR/A2AAR dataset
CHEMBL513681_479429	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccsc4)cc3	8	7.98	A1AR/A2AAR dataset
CHEMBL487553_516845	COC1CCN(CC1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C	7.09	9.38	A1AR/A2AAR dataset
CHEMBL486745_516457	COc1cccc(c1F)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.96	9.22	A1AR/A2AAR dataset
CHEMBL487572_516692	CN(C)c1cccc(n1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	7.09	9.22	A1AR/A2AAR dataset
CHEMBL486162_516777	CN1CCN(CC1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C	6.92	9.15	A1AR/A2AAR dataset
CHEMBL520229_516690	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCOCC4	6.89	9.08	A1AR/A2AAR dataset
CHEMBL521223_516846	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCC(O)CC4	6.33	8.72	A1AR/A2AAR dataset
CHEMBL520036_516776	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCCOCC4	6.55	8.64	A1AR/A2AAR dataset
CHEMBL260338_427335	CN(C)c1nc(c2occc2)c3cnn(CCc4ccccc4)c3n1	5.14	5.72	A1AR/A2AAR dataset
CHEMBL260337_427334	OCCNc1nc(c2occc2)c3cnn(CCc4ccccc4)c3n1	6.76	6.87	A1AR/A2AAR dataset
CHEMBL407049_427337	Nc1nc(c2occc2)c3cnn(CCCc4ccccc4)c3n1	7.77	8.4	A1AR/A2AAR dataset
CHEMBL151071_251378	Nc1ncnc2c1nc(Br)n2Cc3ccccc3	5.17	5.22	A1AR/A2AAR dataset
CHEMBL503376_476679	Nc1ncnc2c1nc(Br)n2CCc3ccccc3	4.92	5.31	A1AR/A2AAR dataset
CHEMBL508561_476455	Nc1ncnc2c1nc(Br)n2CCC=C	5.31	5.8	A1AR/A2AAR dataset
CHEMBL455493_476520	Nc1ncnc2c1ncn2C3CCC3	5.06	5.32	A1AR/A2AAR dataset
CHEMBL515419_476521	Nc1ncnc2c1nc(Br)n2C3CCC3	5.66	6.18	A1AR/A2AAR dataset
CHEMBL294590_101358	Nc1ncnc2c1ncn2C3CCCC3	5	5.75	A1AR/A2AAR dataset
CHEMBL449924_476522	Nc1ncnc2c1nc(Br)n2C3CCCC3	6	5.72	A1AR/A2AAR dataset
CHEMBL516238_476452	Nc1ncnc2c1nc(Br)n2C3CCCCC3	5.34	4.82	A1AR/A2AAR dataset
CHEMBL95897_160040	Nc1ncnc2c1ncn2CCO	4.54	4.96	A1AR/A2AAR dataset
CHEMBL474058_476604	Nc1ncnc2c1nc(Br)n2CCO	5.82	6.21	A1AR/A2AAR dataset
CHEMBL526134_509934	COc1ccc(cc1)N2N=C3N(C2=O)c4ccccc4N=C3NC(=O)c5ccncc5	6.11	6.4	A1AR/A2AAR dataset
CHEMBL507754_513653	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)C	7.2	7.55	A1AR/A2AAR dataset
CHEMBL456125_512447	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3	7.1	7	A1AR/A2AAR dataset
CHEMBL506179_512448	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3	6.65	7.04	A1AR/A2AAR dataset
CHEMBL516154_513433	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccccc3	7.08	7.3	A1AR/A2AAR dataset
CHEMBL460384_495634	CC(=O)N1CCC(CC1)Nc2nc(c3occc3)c(s2)C(=O)c4ccccc4	5.91	6.34	A1AR/A2AAR dataset
CHEMBL456033_495759	CN(Cc1ccccc1)c2nc(c3occc3)c(s2)C(=O)c4ccccc4	5.02	5.55	A1AR/A2AAR dataset
CHEMBL475147_457661	COc1ccccc1CN2C(=O)N(c3ccccc3)c4nc(NC5CC5)ncc24	6.35	6.39	A1AR/A2AAR dataset
CHEMBL538629_556427	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccc3	7.24	8.12	A1AR/A2AAR dataset
CHEMBL550636_561747	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccc(F)c3	7.41	8.32	A1AR/A2AAR dataset
CHEMBL467655_472215	Nc1nc(c2cnn[nH]2)c3nnn(Cc4ccccc4F)c3n1	5.53	6.4	A1AR/A2AAR dataset
CHEMBL449469_472212	Cc1cnc(s1)c2nc(N)nc3c2nnn3Cc4ccccc4F	7.07	8.07	A1AR/A2AAR dataset
CHEMBL461857_471446	Cc1oc(cc1)c2nc(N)nc3c2nnn3Cc4ccccc4F	7.72	8.68	A1AR/A2AAR dataset
CHEMBL461656_472291	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)C(=O)O)c3n1	5.38	6.08	A1AR/A2AAR dataset
CHEMBL504495_476608	CC(O)Cn1cnc2c(N)ncnc12	4.54	5.51	A1AR/A2AAR dataset
CHEMBL475617_476610	CC(O)Cn1c(Br)nc2c(N)ncnc12	5.54	5.96	A1AR/A2AAR dataset
CHEMBL505633_476677	Nc1ncnc2c1nc(Br)n2CC(O)CO	4.8	5.4	A1AR/A2AAR dataset
CHEMBL561244_554688	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccc(F)cc3	6.85	7.7	A1AR/A2AAR dataset
CHEMBL554623_558133	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccc(Cl)c3	7.91	8.43	A1AR/A2AAR dataset
CHEMBL552511_563417	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccc(Cl)cc3	7.1	7.76	A1AR/A2AAR dataset
CHEMBL549477_563426	COc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)c1	7.33	8.22	A1AR/A2AAR dataset
CHEMBL561645_554696	COc1ccc(CNC(=O)c2cc(nc(N)n2)c3occc3)cc1	6.8	7.1	A1AR/A2AAR dataset
CHEMBL564142_554704	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccncc3	5.87	6.41	A1AR/A2AAR dataset
CHEMBL145767_239090	COc1ccc(NC(=O)Nc2nc3n[nH]cc3c4nc(nn24)c5occc5)cc1	6.35	6.28	A1AR/A2AAR dataset
CHEMBL344724_238878	CC(C)(C)n1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	5.99	6.1	A1AR/A2AAR dataset
CHEMBL146658_239341	Nc1nc2nn(CCc3cccc4ccccc34)cc2c5nc(nn15)c6occc6	6.46	6.05	A1AR/A2AAR dataset
CHEMBL359044_239616	CC(C)CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	7	6.94	A1AR/A2AAR dataset
CHEMBL134566_224681	O=C(Cc1ccccc1)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6	7.13	7.22	A1AR/A2AAR dataset
CHEMBL435022_224970	CC(C)CCn1cc2c(nc(NC(=O)COc3ccccc3)n4nc(nc24)c5occc5)n1	7.26	7.42	A1AR/A2AAR dataset
CHEMBL138593_225083	O=C(COc1ccccc1)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6	7.3	7.35	A1AR/A2AAR dataset
CHEMBL335950_224478	O=C(Cc1cccc2ccccc12)Nc3nc4nn(CCCc5ccccc5)cc4c6nc(nn36)c7occc7	6.02333333333333	6.31	A1AR/A2AAR dataset
CHEMBL541455_224752	O=C(Cc1ccccc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6	6.905	7.29	A1AR/A2AAR dataset
CHEMBL136689_227480	COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1	6.95	8.96166666666667	A1AR/A2AAR dataset
CHEMBL315150_137534	CC(C)CCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	8.7	9.11	A1AR/A2AAR dataset
CHEMBL145623_239583	CC(=CCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1)C	8.27	9.1	A1AR/A2AAR dataset
CHEMBL378959_346693	c1ccc(cc1)c2nc(c3ccccc3)c4[nH]c(nc4n2)c5ccccc5	7.68	7.18	A1AR/A2AAR dataset
CHEMBL442333_23244	C1CCC(C1)c2nc3c(Nc4ccccc4)[nH]c5ccccc5c3n2	5.47	5.5	A1AR/A2AAR dataset
CHEMBL210380_348942	Cc1ccc(Nc2[nH]c3ccccc3c4nc(nc24)C5CCCC5)cc1	5.42	5.28	A1AR/A2AAR dataset
CHEMBL279898_26237	CCCN1C(=O)NC(=O)c2[nH]cnc12	4.37	4.295	A1AR/A2AAR dataset
CHEMBL209831_349221	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(c3)c4ccccc4	6.11	6.25	A1AR/A2AAR dataset
CHEMBL210319_349212	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(CCCc4ccccc4)c3	7.11	6.66	A1AR/A2AAR dataset
CHEMBL254725_422410	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	7.12	6.54	A1AR/A2AAR dataset
CHEMBL208920_349753	CC(C)CN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	5.51	5.37	A1AR/A2AAR dataset
CHEMBL378743_349729	CC(C)CN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.08	5.89	A1AR/A2AAR dataset
CHEMBL16894_18402	CCCCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	7.85	8.8	A1AR/A2AAR dataset
CHEMBL276738_18353	Nc1nc2n[nH]cc2c3nc(nn13)c4occc4	6.85	7.7	A1AR/A2AAR dataset
CHEMBL142562_238160	Clc1cccc(NC(=O)Nc2nc3n[nH]cc3c4nc(nn24)c5occc5)c1	6.62	6.61	A1AR/A2AAR dataset
CHEMBL145734_239157	COc1ccc(NC(=O)Nc2nc3nn(CCc4cccc5ccccc45)cc3c6nc(nn26)c7occc7)cc1	5.61	5.49	A1AR/A2AAR dataset
CHEMBL414620_239174	CC(C)(C)n1cc2c(nc(N)n3nc(nc23)c4occc4)n1	6.76	7.35	A1AR/A2AAR dataset
CHEMBL165083_275548	CCn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1	6.1	6.24	A1AR/A2AAR dataset
CHEMBL358735_239617	COc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c4nc(nn24)c5occc5)cc1	6.76	7.19	A1AR/A2AAR dataset
CHEMBL575197_568991	O=C(Cc1cccs1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6	7.73	8.06	A1AR/A2AAR dataset
CHEMBL3797666_2083693	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4F)cc3n2	6.51	7.24	A1AR/A2AAR dataset
CHEMBL352192_275945	CCCCn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1	6.39	6.43	A1AR/A2AAR dataset
CHEMBL165620_275392	CCCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.5	7.3	A1AR/A2AAR dataset
CHEMBL353299_276096	CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1	6.21	6.4	A1AR/A2AAR dataset
CHEMBL282888_28631	Nc1nc2c(cnn2CCCc3ccc4OC(CO)(CO)Oc4c3)c5nc(nn15)c6occc6	6.37	9.72	A1AR/A2AAR dataset
CHEMBL22881_27906	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)NCC(=O)O)c4nc(nn14)c5occc5	5.03	7.3	A1AR/A2AAR dataset
CHEMBL278605_29170	Nc1nc2c(cnn2CCCc3ccc(cc3)S(=O)(=O)O)c4nc(nn14)c5occc5	6.86	6.85	A1AR/A2AAR dataset
CHEMBL279062_28137	CCOC(=O)[C@@H]1Oc2ccc(CCCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2O1	5.75	8.26	A1AR/A2AAR dataset
CHEMBL165073_275347	CCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.15	6.48	A1AR/A2AAR dataset
CHEMBL141550_238684	Clc1cccc(NC(=O)Nc2nc3ccc(Cl)cc3c4nc(nn24)c5occc5)c1	8.09	8.02	A1AR/A2AAR dataset
CHEMBL167915_275848	CCCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1	6.23	6.3	A1AR/A2AAR dataset
CHEMBL341376_224852	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.15	6.37	A1AR/A2AAR dataset
CHEMBL355415_275849	CCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1	5.92	5.95	A1AR/A2AAR dataset
CHEMBL349716_275115	CCCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1	6.55	7	A1AR/A2AAR dataset
CHEMBL216750_361791	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@H]3CC4C[C@@H]3[C@H]5O[C@@H]45	7.92	5.78	A1AR/A2AAR dataset
CHEMBL198054_331782	CSc1cccc2[nH]c(nc12)c3cnc4ccccc4n3	8.68	5.52	A1AR/A2AAR dataset
CHEMBL61259_89682	CCn1c(nc2c(N)ncnc12)C#Cc3ccccc3	5.89	6.22	A1AR/A2AAR dataset
CHEMBL189192_312150	Cn1nc(c(CN2CCN(CC2)c3nc(N)n4nc(nc4n3)c5occc5)c1Cl)C(F)(F)F	5	7	A1AR/A2AAR dataset
CHEMBL350042_274548	CCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1	6.52	6.92	A1AR/A2AAR dataset
CHEMBL164647_276167	CCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n4nc(nc24)c5occc5)n1	6.52	6.88	A1AR/A2AAR dataset
CHEMBL386974_361768	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CCC(=O)O)(CC3)CC4	8.13	5.19	A1AR/A2AAR dataset
CHEMBL354161_276224	Cn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1	5.95	6.16	A1AR/A2AAR dataset
CHEMBL386777_361690	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCC(=O)O	7.31	5.1	A1AR/A2AAR dataset
CHEMBL220684_368939	Nc1nc(cc(c2ccccc2Cl)c1C#N)c3ccccc3	6.62	7.05	A1AR/A2AAR dataset
CHEMBL534489_549353	Cn1cc2c(nc(NC(=O)Nc3cccnc3)n4nc(nc24)c5occc5)n1	6.625	6.855	A1AR/A2AAR dataset
CHEMBL534936_549360	Cn1cc2c(nc(NC(=O)Nc3ccccn3)n4nc(nc24)c5occc5)n1	6.63	6.8	A1AR/A2AAR dataset
CHEMBL3088336_1605823	COc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1	4.94	5.45	A1AR/A2AAR dataset
CHEMBL210649_349358	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4F)c3	7.72	7.22	A1AR/A2AAR dataset
CHEMBL251869_422416	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.77	6.64	A1AR/A2AAR dataset
CHEMBL438823_361735	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)OC	8.05	6.04	A1AR/A2AAR dataset
CHEMBL441530_349948	CC(C)CN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3	6.21	5.96	A1AR/A2AAR dataset
CHEMBL383201_349138	CCCCN1C(=O)N(CCCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3	5.85	6.05	A1AR/A2AAR dataset
CHEMBL210808_349105	CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.24	6.35	A1AR/A2AAR dataset
CHEMBL217076_361761	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)\C=C\C(=O)O	8.02	5.48	A1AR/A2AAR dataset
CHEMBL208824_349422	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6	6.16	A1AR/A2AAR dataset
CHEMBL378598_349067	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(ccc4Cl)C(F)(F)F)c3	5.92	5.85	A1AR/A2AAR dataset
CHEMBL209174_349410	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(Cl)ccc4Cl)c3	6.72	7.16	A1AR/A2AAR dataset
CHEMBL210609_349751	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(C)c4F)c3	6.41	6.34	A1AR/A2AAR dataset
CHEMBL210213_349727	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(Cl)c4F)c3	6.28	6.06	A1AR/A2AAR dataset
CHEMBL210212_349726	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(F)c(F)c4)c3	6.77	6.55	A1AR/A2AAR dataset
CHEMBL207434_349136	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(cc4)C(F)(F)F)c3	7.39	6.82	A1AR/A2AAR dataset
CHEMBL208110_349288	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4C(F)(F)F)c3	7.36	6.64	A1AR/A2AAR dataset
CHEMBL379474_349287	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(F)cc4)c3	7.64	6.92	A1AR/A2AAR dataset
CHEMBL207529_346317	C1CCC(CC1)c2nc3[nH]c(nc(c4ccccc4)c3n2)c5ccccc5	9.14	6.93	A1AR/A2AAR dataset
CHEMBL204780_346423	CC(C)c1nc2[nH]c(nc(c3ccccc3)c2n1)c4ccccc4	9.09	6.83	A1AR/A2AAR dataset
CHEMBL376920_368945	Cc1ccc(cc1)c2cc(nc(N)c2C#N)c3ccccc3	6.56	6.93	A1AR/A2AAR dataset
CHEMBL375164_368946	COc1cc(ccc1O)c2cc(nc(N)c2C#N)c3ccc(O)cc3	7.03	6.82	A1AR/A2AAR dataset
CHEMBL223828_368947	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3ccccc3	6.72	6.7	A1AR/A2AAR dataset
CHEMBL222201_368953	CCOc1cc(ccc1O)c2cc(nc(N)c2C#N)c3ccc(O)cc3	7.38	6.57	A1AR/A2AAR dataset
CHEMBL375764_368954	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3ccccc3Cl	5.76	6.4	A1AR/A2AAR dataset
CHEMBL373827_368931	CSc1nc(N)nc(n1)c2cccc(c2)c3ccc4[nH]ccc4c3	6.66	7.51	A1AR/A2AAR dataset
CHEMBL210642_351379	COc1ccc(cc1)N2N=C3N(C2=O)c4cccc(N)c4N=C3NC(=O)C	5.57	5.96	A1AR/A2AAR dataset
CHEMBL16488_17773	O=C(NC1=Nc2ccccc2N3C(=O)N(N=C13)c4ccccc4)c5ccccc5	7.06	7.06	A1AR/A2AAR dataset
CHEMBL210747_349243	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4C)c3	7.66	7.29	A1AR/A2AAR dataset
CHEMBL378570_349510	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(C)c4)c3	7.32	7.18	A1AR/A2AAR dataset
CHEMBL380219_349102	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4OC)c3	7.23	6.85	A1AR/A2AAR dataset
CHEMBL210150_349103	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(OC)c4)c3	7.47	7.16	A1AR/A2AAR dataset
CHEMBL210683_349382	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(OC)cc4)c3	7.16	7.22	A1AR/A2AAR dataset
CHEMBL378652_349698	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4Cl)c3	7.23	7.31	A1AR/A2AAR dataset
CHEMBL210938_349699	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(Cl)c4)c3	7.51	7.1	A1AR/A2AAR dataset
CHEMBL1161797_643336	OC(=O)Nc1nc(c2cccc(c2)C#N)c(s1)n3cncn3	5.55	5.25	A1AR/A2AAR dataset
CHEMBL195140_326593	N#Cc1cccc(c1)c2nc(Nc3ccccn3)sc2n4cncn4	5.75	5.7	A1AR/A2AAR dataset
CHEMBL193977_326544	N#Cc1cccc(c1)c2nc(Nc3cccnc3)sc2n4cncn4	5.82	5.59	A1AR/A2AAR dataset
CHEMBL365172_326413	N#Cc1cccc(c1)c2nc(Nc3ccncc3)sc2n4cncn4	5.42	5.38	A1AR/A2AAR dataset
CHEMBL2113094_1385345	N#Cc1cccc(c1)c2nc(Nc3cnccn3)sc2n4cncn4	5.68	5.45	A1AR/A2AAR dataset
CHEMBL372182_326482	N#Cc1cccc(c1)c2nc(Nc3cccnc3)sc2n4ccnc4	6.25	5.57	A1AR/A2AAR dataset
CHEMBL2115302_1387253	Cc1cccnc1Nc2nc(c3cccc(c3)C#N)c(s2)n4ccnc4	8.1	5.57	A1AR/A2AAR dataset
CHEMBL197103_326531	Cc1cccc(Nc2nc(c3cccc(c3)C#N)c(s2)n4ccnc4C)n1	6.65	6.76	A1AR/A2AAR dataset
CHEMBL198760_327834	Cc1ccc2c(O)c(Cc3ccccc3)cnc2n1	5.38	5.48	A1AR/A2AAR dataset
CHEMBL200278_335186	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5OC)c3	5.72	5.8	A1AR/A2AAR dataset
CHEMBL372084_335214	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccc(Cl)cc5)c3	6.13	5.75	A1AR/A2AAR dataset
CHEMBL200779_335213	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5)c3	6.43	5.96	A1AR/A2AAR dataset
CHEMBL446698_315718	C1CN(CCO1)c2ccc(Nc3nc(NC4CC5CCC4C5)c6[nH]cnc6n3)cc2	4.47	4.41	A1AR/A2AAR dataset
CHEMBL188592_316084	C1CCC(CC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24	5.56	5.77	A1AR/A2AAR dataset
CHEMBL366216_315868	CN(C)c1ccc(Nc2nc(NC3CCCCC3)c4[nH]cnc4n2)cc1	5.41	5.22	A1AR/A2AAR dataset
CHEMBL187458_315663	C1CCCC(CC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24	5.76	5.39	A1AR/A2AAR dataset
CHEMBL2113046_1385297	C1CC2CC1CC2Nc3nc(Nc4ccccc4)nc5[nH]cnc35	5.65	5.11	A1AR/A2AAR dataset
CHEMBL363419_316004	C1CCC(CC1)Nc2[nH]c(Oc3ccccc3)nc4ncnc24	4.59	4.8	A1AR/A2AAR dataset
CHEMBL191270_315849	C1CCC(CC1)Nc2[nH]c(Sc3ccccc3)nc4ncnc24	5.52	4.85	A1AR/A2AAR dataset
CHEMBL188967_315710	Cn1cnc2c(NC3CCCCC3)nc(Nc4ccccc4)nc12	5.73	5.92	A1AR/A2AAR dataset
CHEMBL188958_315854	Cn1cnc2c(NC3CCCCCC3)nc(Nc4ccccc4)nc12	5.71	5.53	A1AR/A2AAR dataset
CHEMBL361826_302651	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccccc5OC)cc3	6.995	6.585	A1AR/A2AAR dataset
CHEMBL190_381693	CN1C(=O)N(C)c2nc[nH]c2C1=O	5.45428571428571	5.516	A1AR/A2AAR dataset
CHEMBL178662_302755	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccc(cc5)C(F)(F)F)cc3	5.29	5.31	A1AR/A2AAR dataset
CHEMBL406807_433066	COc1nc2ccccc2n3nc(nc13)c4occc4	6.48	6.4	A1AR/A2AAR dataset
CHEMBL262089_433093	OCCN(CCO)c1nc2ccccc2n3nc(nc13)c4occc4	7.23	6.96	A1AR/A2AAR dataset
CHEMBL271606_440547	CN(C)[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.03	8.43	A1AR/A2AAR dataset
CHEMBL272679_439974	CN1CCC(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	5.99	8.27	A1AR/A2AAR dataset
CHEMBL406921_439975	Cc1oc(cc1)c2nc(NC(=O)CN3CCCOCC3)cc(n2)n4nc(C)cc4C	6.2	8.22	A1AR/A2AAR dataset
CHEMBL409459_440013	CN(C)CC1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	6.42	8.54	A1AR/A2AAR dataset
CHEMBL409419_440058	CN1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	5.68	8	A1AR/A2AAR dataset
CHEMBL409420_440061	CCN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	5.73	7.96	A1AR/A2AAR dataset
CHEMBL405696_442033	CN1C2C(Nc3cccnc23)C(=O)N(C)C1=O	6.42	6.05	A1AR/A2AAR dataset
CHEMBL113_16485	CN1C(=O)N(C)c2ncn(C)c2C1=O	4.33625	4.85333333333333	A1AR/A2AAR dataset
CHEMBL272185_441973	Oc1c(Br)cc2[nH]c3cnccc3c2c1Br	5.13	5.31	A1AR/A2AAR dataset
CHEMBL183183_302666	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5ccccc5C(F)(F)F)cc3	6.33	5.5	A1AR/A2AAR dataset
CHEMBL371436_325322	COc1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1	5.78	8.035	A1AR/A2AAR dataset
CHEMBL424827_325102	Nc1nc(c2occc2)c3ncn(Cc4ccc(cc4)C(F)(F)F)c3n1	5.48	7.955	A1AR/A2AAR dataset
CHEMBL371615_324981	Nc1nc(c2occc2)c3ncn(Cc4c(F)cccc4F)c3n1	6.21	8.435	A1AR/A2AAR dataset
CHEMBL294223_430911	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCC(CC4)(c5ccccc5)c6ccccc6)cc3	6.17	5.45	A1AR/A2AAR dataset
CHEMBL1079803_612963	Clc1cnccc1c2ccc(NC(=O)C3CC3)nc2c4occc4	6.6	6.83	A1AR/A2AAR dataset
CHEMBL409514_430913	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3	7.37	6.59	A1AR/A2AAR dataset
CHEMBL259105_430691	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3	6.44	6.37	A1AR/A2AAR dataset
CHEMBL407351_441997	CN1C2C(N(C)c3cccnc23)C(=O)N(C)C1=O	4.87	5.16	A1AR/A2AAR dataset
CHEMBL408895_442001	CN1C2C(Nc3cnccc23)C(=O)N(C)C1=O	4.93	5	A1AR/A2AAR dataset
CHEMBL271106_439401	CCCSc1nc(NC(=O)C)cc(OCc2ccccc2Cl)n1	5.74	5.38	A1AR/A2AAR dataset
CHEMBL261345_432966	Nc1nc2ccccc2n3nc(nc13)c4occc4	8.25	7.95	A1AR/A2AAR dataset
CHEMBL263372_433000	O=C(CCc1ccccc1)Nc2nc3ccccc3n4nc(nc24)c5occc5	7.9	7.2	A1AR/A2AAR dataset
CHEMBL411319_432999	O=C(Cc1ccccc1)Nc2nc3ccccc3n4nc(nc24)c5occc5	7.2	6.8	A1AR/A2AAR dataset
CHEMBL411482_433031	CC(=O)Nc1nc2ccccc2n3nc(nc13)c4occc4	6.95	6.7	A1AR/A2AAR dataset
CHEMBL259430_433030	C(Oc1nc2ccccc2n3nc(nc13)c4occc4)c5cocc5	6.27	6.24	A1AR/A2AAR dataset
CHEMBL424161_275114	CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.52	6.96	A1AR/A2AAR dataset
CHEMBL350261_274549	CCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n4nc(nc24)c5occc5)n1	6.56	6.95	A1AR/A2AAR dataset
CHEMBL344501_238512	Cn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	6.46	5.92	A1AR/A2AAR dataset
CHEMBL194728_329537	Cn1c(nc2c(N)ncnc12)n3nccn3	9.4	7.33	A1AR/A2AAR dataset
CHEMBL194290_329540	Cc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.98	7.15	A1AR/A2AAR dataset
CHEMBL196258_329545	CCCCCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.58	8.48	A1AR/A2AAR dataset
CHEMBL198942_329553	CCCc1nc(N)c2nc(n(C)c2n1)n3nccn3	6.58	7.08	A1AR/A2AAR dataset
CHEMBL427178_327843	Cc1ccc2c(S)c(Cc3ccccc3)cnc2n1	5.06	5.04	A1AR/A2AAR dataset
CHEMBL195357_327850	Cc1ccc2c(O)c(Cc3ccccc3Cl)cnc2n1	5.38	6.01	A1AR/A2AAR dataset
CHEMBL197359_327895	COc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1	5.36	5.62	A1AR/A2AAR dataset
CHEMBL3763434_2068973	Nc1nc(C(=O)NCc2cccc3NCCOc23)c4cccc(F)c4n1	6.87	7.67	A1AR/A2AAR dataset
CHEMBL3114164_1617130	CC(C)n1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1	5.72	5.33	A1AR/A2AAR dataset
CHEMBL200370_335170	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5Cl)c3	5.6	5.6	A1AR/A2AAR dataset
CHEMBL348975_275493	CCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n4nc(nc24)c5occc5)n1	6.58	7.52	A1AR/A2AAR dataset
CHEMBL164275_275471	CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1	6.28	6.45	A1AR/A2AAR dataset
CHEMBL357663_238903	COc1ccc(NC(=O)Nc2nc3nn(cc3c4nc(nn24)c5occc5)C(C)(C)C)cc1	6.1	6.26	A1AR/A2AAR dataset
CHEMBL165224_274949	Cn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1	5.99	6.17	A1AR/A2AAR dataset
CHEMBL423934_239176	CCCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	6.61	7.02	A1AR/A2AAR dataset
CHEMBL144979_238713	COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c4nc(nn24)c5occc5)cc1	8.12	8.03	A1AR/A2AAR dataset
CHEMBL132806_224751	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.7	7.24	A1AR/A2AAR dataset
CHEMBL336217_224930	CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.85	7.38	A1AR/A2AAR dataset
CHEMBL168018_276123	CCCn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1	6.75	7.21	A1AR/A2AAR dataset
CHEMBL352707_275977	CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1	6.15	6.31	A1AR/A2AAR dataset
CHEMBL350830_275395	CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1	6.52	7.18	A1AR/A2AAR dataset
CHEMBL166301_274615	CCCn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1	6.08	6.18	A1AR/A2AAR dataset
CHEMBL384139_361716	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@@H](CO)CC3	7.39	6.5	A1AR/A2AAR dataset
CHEMBL450341_361643	CCCN1C(=O)N2C[C@@H](CC)N=C2c3[nH]c(nc13)C45CCC(O)(CC4)CC5	7.66	5.36	A1AR/A2AAR dataset
CHEMBL349611_275346	CCCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n4nc(nc24)c5occc5)n1	6.7	7.04	A1AR/A2AAR dataset
CHEMBL165560_274550	CCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n4nc(nc24)c5occc5)n1	6.6	7	A1AR/A2AAR dataset
CHEMBL164325_275721	CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n4nc(nc24)c5occc5)n1	6.61	7.02	A1AR/A2AAR dataset
CHEMBL372580_331843	CCc1nc2c3[nH]c(C)nc3c4[nH]c(CC)nc4c2[nH]1	6.02	6.48	A1AR/A2AAR dataset
CHEMBL198779_331780	Cc1cccc2[nH]c(nc12)c3cnc4ccccc4n3	5.1	6.08	A1AR/A2AAR dataset
CHEMBL198008_331789	CCSc1cccc2[nH]c(nc12)c3cnc4ccccc4n3	9.3	5.46	A1AR/A2AAR dataset
CHEMBL200451_334902	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccc(cc5)C(F)(F)F)c3	5.64	5.77	A1AR/A2AAR dataset
CHEMBL427016_335024	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccc(Cl)cc5)c3	6.27	5.92	A1AR/A2AAR dataset
CHEMBL252245_422926	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4cc(on4)c5ccccc5)c3	5.82	6.38	A1AR/A2AAR dataset
CHEMBL372951_335264	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccccc5OC)c3	6.03	5.47	A1AR/A2AAR dataset
CHEMBL199732_335292	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccccc5Cl)c3	6.2	5.6	A1AR/A2AAR dataset
CHEMBL252045_422925	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4noc(n4)c5ccccc5)c3	6	5.75	A1AR/A2AAR dataset
CHEMBL200349_335246	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccc(C)cc5)c3	5.59	5.52	A1AR/A2AAR dataset
CHEMBL2030706_1342763	O=C1N2C(=NN=C1c3occc3)N(CCc4ccccc4)c5ccccc25		7.8	A2AAR bioactivity dataset
CHEMBL3677916_2010992	Fc1ccc2ncc(c3nn(Cc4ccccc4)c5cc(ccc35)C(=O)N6CCCCCC6)n2c1		7.47	A2AAR bioactivity dataset
CHEMBL3677907_2010983	CCN(C1CCCCC1)C(=O)c2ccc(nc2)C(=O)c3cnc4ccccn34		6.58	A2AAR bioactivity dataset
CHEMBL3677906_2010982	CCN(C1CCCCC1)C(=O)c2ccc(cc2)C(=O)c3cnc4ccc(Br)cn34		6.97	A2AAR bioactivity dataset
CHEMBL3133076_1625166	CCCc1cc2C(=O)C(=COc2cc1O)c3csc(C)n3		7.5	A2AAR bioactivity dataset
CHEMBL3133069_1625159	Cc1csc(n1)C2=COc3cc(OCCCC#C)cc(C)c3C2=O		7.6	A2AAR bioactivity dataset
CHEMBL3133070_1625160	Cc1csc(n1)C2=COc3cccc(C)c3C2=O		6.5	A2AAR bioactivity dataset
CHEMBL3133068_1625158	Cc1csc(n1)C2=COc3cc(OCC4CC4)cc(C)c3C2=O		7.1	A2AAR bioactivity dataset
CHEMBL3133077_1625167	CCc1cc2C(=O)C(=COc2cc1O)c3csc(C)n3		7.3	A2AAR bioactivity dataset
CHEMBL3133073_1625163	CCCCCc1cc2C(=O)C(=COc2cc1O)c3nc(C)cs3		7.7	A2AAR bioactivity dataset
CHEMBL2030686_1342743	CC(=O)Oc1cc(C)c2C(=O)C(=COc2c1)c3nc(C)cs3		7.485	A2AAR bioactivity dataset
CHEMBL3133072_1625162	CCCc1cc2C(=O)C(=COc2cc1O)c3nc(C)cs3		7.6	A2AAR bioactivity dataset
CHEMBL1380622_804506	CCc1cc2C(=O)C(=COc2cc1O)c3nc(C)cs3		7.1	A2AAR bioactivity dataset
CHEMBL3133067_1625157	CCOC(=O)COc1cc(C)c2C(=O)C(=COc2c1)c3nc(C)cs3		7	A2AAR bioactivity dataset
CHEMBL2030687_1342744	CCCc1cc2C(=O)C(=COc2cc1OC(=O)C)c3nc(C)cs3		8.505	A2AAR bioactivity dataset
CHEMBL3133075_1625165	CCOc1cc2OC=C(C(=O)c2cc1CC)c3nc(C)cs3		7.4	A2AAR bioactivity dataset
CHEMBL2030688_1342745	CCc1cc2C(=O)C(=COc2cc1OCC(=O)OC(C)C)c3nc(C)cs3		7.82	A2AAR bioactivity dataset
CHEMBL394064_402805	NC1=Nc2ccc(Cl)cc2N3N1N=C(C3=O)c4ccccc4		8.33	A2AAR bioactivity dataset
CHEMBL235076_402807	NC1=Nc2ccc(Cl)cc2N3N1N=C(C3=O)c4ccc(Cl)cc4		7.17	A2AAR bioactivity dataset
CHEMBL235071_402798	NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccc(F)cc4		7.7	A2AAR bioactivity dataset
CHEMBL1077915_618337	CC(Nc1nc(C(=O)c2ccc(C)s2)c3sccc3n1)c4ccccn4		6.93	A2AAR bioactivity dataset
CHEMBL392136_402808	Cc1ccc(cc1)C2=NN3N(C2=O)c4cc(Cl)ccc4N=C3N		8.64	A2AAR bioactivity dataset
CHEMBL464928_458065	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5ccccn5)nc24		7.92	A2AAR bioactivity dataset
CHEMBL2377084_1558928	Cc1nc(cs1)c2nc(N)c3cc(Cc4ccccc4)sc3n2		7.24	A2AAR bioactivity dataset
CHEMBL3260729_1745680	Fc1ccc2ncc(C(=O)c3ccc(cc3)C(=O)N4CCCCCC4)n2c1		7.92	A2AAR bioactivity dataset
CHEMBL3763234_2068966	Nc1nc(C(=O)NCCc2ccccn2)c3cccc(F)c3n1		7.85	A2AAR bioactivity dataset
CHEMBL2030704_1342761	Clc1ccc(cc1)N2C3=NN=C(C(=O)N3c4ccccc24)c5occc5		7.3	A2AAR bioactivity dataset
CHEMBL2377234_1559079	CC(c1ccccc1)c2cc3c(N)nc(nc3s2)c4nc(C)cs4		7	A2AAR bioactivity dataset
CHEMBL3763766_2068968	C[C@@H](NC(=O)c1nc(N)nc2c(F)cccc12)c3cccc4cccnc34		8.17	A2AAR bioactivity dataset
CHEMBL3763668_2068969	C[C@H](NC(=O)c1nc(N)nc2c(F)cccc12)c3cccc4cccnc34		6.9	A2AAR bioactivity dataset
CHEMBL3677915_2010991	Cn1nc(c2cnc3ccc(F)cn23)c4ccc(cc14)C(=O)N5CCCCCCC5		8.52	A2AAR bioactivity dataset
CHEMBL3677913_2010989	Cn1nc(c2cnc3ccc(F)cn23)c4ccc(cc14)C(=O)N5CCCCCC5		8.4	A2AAR bioactivity dataset
CHEMBL3222094_1728511	Cc1csc(n1)c2nc(N)c3cc(CN4CCOCC4)sc3n2		6.68	A2AAR bioactivity dataset
CHEMBL3677908_2010984	CCN(C1CCCCC1)C(=O)c2ccc(cc2Cl)C(=O)c3cnc4ccc(F)cn34		7.47	A2AAR bioactivity dataset
CHEMBL3799771_2083670	Nc1nc(CCCc2ccccc2)nc3cn(nc13)c4ccccc4O		6.62	A2AAR bioactivity dataset
CHEMBL3799249_2083675	Nc1nc(nc2cn(nc12)c3ccccc3O)c4occc4		7.05	A2AAR bioactivity dataset
CHEMBL3317565_1782202	Nc1nc(Cc2ccccc2F)nc3cn(nc13)c4ccccc4		6.81	A2AAR bioactivity dataset
CHEMBL3317579_1782216	Nc1nc(CCCc2cccc(O)c2)nc3cn(nc13)c4ccccc4		6.84	A2AAR bioactivity dataset
CHEMBL3317576_1782213	COc1cccc(CCCc2nc(N)c3nn(cc3n2)c4ccccc4)c1		6.83	A2AAR bioactivity dataset
CHEMBL3317575_1782212	COc1ccccc1CCCc2nc(N)c3nn(cc3n2)c4ccccc4		6.82	A2AAR bioactivity dataset
CHEMBL3317578_1782215	Nc1nc(CCCc2ccccc2O)nc3cn(nc13)c4ccccc4		6.99	A2AAR bioactivity dataset
CHEMBL3317554_1782190	Nc1nc(Cc2ccccc2O)nc3cn(nc13)c4ccccc4		7.05	A2AAR bioactivity dataset
CHEMBL3317560_1782196	COc1ccccc1Cc2nc(N)c3nn(cc3n2)c4ccccc4		6.67	A2AAR bioactivity dataset
CHEMBL3797433_2083676	Cc1oc(cc1)c2nc(N)c3nn(cc3n2)c4ccccc4		7	A2AAR bioactivity dataset
CHEMBL3317574_1782211	Nc1nc(CCCc2ccccc2)nc3cn(nc13)c4ccccc4		7.26	A2AAR bioactivity dataset
CHEMBL3754656_2059095	Nc1nc(nc2cn(nc12)c3ccccc3)c4cccs4		6.94	A2AAR bioactivity dataset
CHEMBL3797284_2083673	Nc1nc(nc2cn(nc12)c3ccccc3)c4occc4		6.71	A2AAR bioactivity dataset
CHEMBL2322918_1517071	Nc1nc(Cc2ccccc2)nc3cn(nc13)c4ccccc4		6.96	A2AAR bioactivity dataset
CHEMBL2322916_1517069	Cc1nc(N)c2nn(cc2n1)c3ccccc3		6.61	A2AAR bioactivity dataset
CHEMBL107446_173806	Cc1cccc(c1)n2cc3c4ccccc4nc(N)c3n2		6.64	A2AAR bioactivity dataset
CHEMBL320805_174157	Nc1nc2ccccc2c3cn(nc13)c4ccccc4		7.04	A2AAR bioactivity dataset
CHEMBL3596516_1953460	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnc(C)s5)nc23		8.17	A2AAR bioactivity dataset
CHEMBL3764552_2068981	Nc1nc(C(=O)NCc2ccc3ccccc3n2)c4cccc(F)c4n1		7.82	A2AAR bioactivity dataset
CHEMBL3764081_2068979	Nc1nc(C(=O)NCc2cncc3ccccc23)c4cccc(F)c4n1		7.57	A2AAR bioactivity dataset
CHEMBL3765818_2068706	Nc1nc(C(=O)NCc2cccc3cccnc23)c4ccccc4n1		8.96	A2AAR bioactivity dataset
CHEMBL2030690_1342747	COC1CCN(CC1)c2cccc(c2)c3nc(N)nc(n3)c4ccccc4O		8.8	A2AAR bioactivity dataset
CHEMBL3800254_2083697	Cc1oc(cc1)c2nc(N)c3nn(Cc4cccc(O)c4)cc3n2		7.85	A2AAR bioactivity dataset
CHEMBL3799921_2083696	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4O)cc3n2		7.42	A2AAR bioactivity dataset
CHEMBL3800587_2083692	COc1cccc(Cn2cc3nc(nc(N)c3n2)c4oc(C)cc4)c1		8.28	A2AAR bioactivity dataset
CHEMBL3799351_2083691	COc1ccccc1Cn2cc3nc(nc(N)c3n2)c4oc(C)cc4		8.44	A2AAR bioactivity dataset
CHEMBL1171349_647360	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)n4cnnn4)sc12		7.1	A2AAR bioactivity dataset
CHEMBL3798754_2083690	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4)cc3n2		8.04	A2AAR bioactivity dataset
CHEMBL1170136_647359	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)n4cccn4)sc12		7.18	A2AAR bioactivity dataset
CHEMBL471614_517792	Nc1nc(nc2c1nnn2Cc3ccccc3)c4ccccc4		6.83	A2AAR bioactivity dataset
CHEMBL3753937_2059092	Nc1nc(nc2cn(Cc3ccccc3)nc12)c4ccccc4		6.52	A2AAR bioactivity dataset
CHEMBL604536_603194	Nc1nc2c(oc3ccccc23)c(c4ccccc4)c1C#N		7.22	A2AAR bioactivity dataset
CHEMBL2312725_1511774	Nc1nc2ccccc2c3cc(nn13)c4occc4		7.1	A2AAR bioactivity dataset
CHEMBL3797799_2083678	Cc1oc(cc1)c2nc(N)c3nn(cc3n2)c4ccccc4O		6.83	A2AAR bioactivity dataset
CHEMBL259952_427543	CN(C)c1nc(c2ccc(C)cn2)c3sccc3n1		7.72	A2AAR bioactivity dataset
CHEMBL260667_427701	CCNc1nc(c2occc2)c3sccc3n1		7.24	A2AAR bioactivity dataset
CHEMBL406314_427598	CN(C)c1nc(c2nccn2C)c3sccc3n1		7.85	A2AAR bioactivity dataset
CHEMBL411922_428476	FC(F)(F)c1nc(C(=O)c2ccc[nH]2)c3sccc3n1		6.93	A2AAR bioactivity dataset
CHEMBL407327_427810	CCNc1nc(c2cccs2)c3sccc3n1		6.81	A2AAR bioactivity dataset
CHEMBL424869_346718	CCCc1nc2[nH]c(nc(c3ccccc3)c2n1)c4ccccc4		6.78	A2AAR bioactivity dataset
CHEMBL406315_427600	CN(C)c1nc(c2nc(C)cs2)c3sccc3n1		8.89	A2AAR bioactivity dataset
CHEMBL259953_427545	CN(C)c1nc(c2ccccn2)c3sccc3n1		7.59	A2AAR bioactivity dataset
CHEMBL405567_427658	CN(C)c1nc(c2occc2)c3sccc3n1		7.22	A2AAR bioactivity dataset
CHEMBL259442_427602	CN(C)c1nc(c2nc(C)c(C)s2)c3sccc3n1		8.18	A2AAR bioactivity dataset
CHEMBL406483_427544	CN(C)c1nc(c2cnccn2)c3sccc3n1		7.09	A2AAR bioactivity dataset
CHEMBL265696_427807	CN(C)c1nc(c2cccs2)c3sccc3n1		7.26	A2AAR bioactivity dataset
CHEMBL402464_427656	CN(C)c1nc(c2nccs2)c3sccc3n1		8.64	A2AAR bioactivity dataset
CHEMBL260719_427487	C1CC1c2nc(c3nccs3)c4sccc4n2		8.48	A2AAR bioactivity dataset
CHEMBL407326_428382	CCc1nc(C(=O)c2cccs2)c3sccc3n1		7.8	A2AAR bioactivity dataset
CHEMBL406049_427488	CC(C)(C)c1nc(c2nccs2)c3sccc3n1		8.51	A2AAR bioactivity dataset
CHEMBL407307_427541	CC(C)c1nc(c2nccs2)c3sccc3n1		8.85	A2AAR bioactivity dataset
CHEMBL259323_427752	CCc1nc(c2nc(C)cs2)c3sccc3n1		8.68	A2AAR bioactivity dataset
CHEMBL408624_427703	CCc1nc(c2cccc(C)n2)c3sccc3n1		7.92	A2AAR bioactivity dataset
CHEMBL259337_427755	CCc1nc(c2ccccn2)c3sccc3n1		7.89	A2AAR bioactivity dataset
CHEMBL402817_427062	CCc1nc(c2cccs2)c3sccc3n1		7.16	A2AAR bioactivity dataset
CHEMBL407650_427758	CCc1nc(c2nccs2)c3sccc3n1		8.8	A2AAR bioactivity dataset
CHEMBL265695_427806	CCc1nc(c2occc2)c3sccc3n1		7.52	A2AAR bioactivity dataset
CHEMBL408146_427597	CN(C)c1nc(c2ncc[nH]2)c3sccc3n1		6.52	A2AAR bioactivity dataset
CHEMBL403704_427753	CCc1nc(c2ncc[nH]2)c3sccc3n1		6.85	A2AAR bioactivity dataset
CHEMBL409547_428434	FC(F)(F)c1nc(C(=O)c2cocc2)c3sccc3n1		7.52	A2AAR bioactivity dataset
CHEMBL408703_428385	Cc1oc(cc1)C(=O)c2nc(nc3ccsc23)C(F)(F)F		7.66	A2AAR bioactivity dataset
CHEMBL258589_428438	FC(F)(F)c1nc(C(=O)c2ccsc2)c3sccc3n1		7.25	A2AAR bioactivity dataset
CHEMBL405028_428483	FC(F)(F)c1nc(C(=O)c2ccccc2)c3sccc3n1		7.04	A2AAR bioactivity dataset
CHEMBL1270008_709246	CCN(C)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2n1		7.92	A2AAR bioactivity dataset
CHEMBL594363_591874	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncc[nH]3		9	A2AAR bioactivity dataset
LUF6020	Nc1nc(SCc2ncc[nH]2)nc(c3ccccc3)c1C#N		7.0395292224657	A2AAR bioactivity dataset
CHEMBL3260725_1745676	COc1ccc(C2CCOCC2)c3oc(NC(=O)c4ccnc(c4)N5CCOCC5)nc13		7.6	A2AAR bioactivity dataset
CHEMBL264436_428338	CN(C)c1nc(C(=O)c2cccs2)c3sccc3n1		7.31	A2AAR bioactivity dataset
CHEMBL260547_428383	COc1nc(C(=O)c2cccs2)c3sccc3n1		7.1	A2AAR bioactivity dataset
CHEMBL2030679_1342736	Cc1ccsc1\C=C\c2nc(N)nc(n2)c3ccccc3O		8.46	A2AAR bioactivity dataset
CHEMBL404985_428337	CCNc1nc(C(=O)c2cccs2)c3sccc3n1		7.6	A2AAR bioactivity dataset
CHEMBL1077752_618126	CCNc1nc(C(=O)c2ccc(C)s2)c3sccc3n1		6.9	A2AAR bioactivity dataset
CHEMBL405026_428340	Nc1nc(C(=O)c2cccs2)c3sccc3n1		7.64	A2AAR bioactivity dataset
CHEMBL264435_428336	NNc1nc(C(=O)c2cccs2)c3sccc3n1		7.22	A2AAR bioactivity dataset
CHEMBL7608_2342	Oc1c(nnc2nc3ccccc3n12)c4occc4		7.48	A2AAR bioactivity dataset
CHEMBL406932_428437	FC(F)(F)c1nc(C(=O)c2cccs2)c3sccc3n1		7.96	A2AAR bioactivity dataset
CHEMBL410498_428439	FC(F)(F)c1nc(C(=O)c2occc2)c3sccc3n1		7.48	A2AAR bioactivity dataset
CHEMBL407638_427484	OCCNc1nc(c2nccs2)c3sccc3n1		7.75	A2AAR bioactivity dataset
CHEMBL1271325_710576	O=C(Nc1nc2cc(cnc2n1Cc3ccncc3)C(=O)N4CCCCC4)c5cccc(c5)C#N		7.46	A2AAR bioactivity dataset
CHEMBL406048_427486	OC[C@H]1CCCN1c2nc(c3nccs3)c4sccc4n2		8.44	A2AAR bioactivity dataset
CHEMBL260718_427485	OC[C@@H]1CCCN1c2nc(c3nccs3)c4sccc4n2		8.55	A2AAR bioactivity dataset
CHEMBL406298_427425	Nc1nc(c2occc2)c3sccc3n1		7.85	A2AAR bioactivity dataset
CHEMBL260773_427540	Clc1nc(c2nccs2)c3sccc3n1		7.7	A2AAR bioactivity dataset
CHEMBL259111_427657	Nc1nc(c2nccs2)c3sccc3n1		7.46	A2AAR bioactivity dataset
CHEMBL259283_428387	Cc1nc(C(=O)c2cccs2)c3sccc3n1		7.54	A2AAR bioactivity dataset
CHEMBL407064_427601	CN(C)c1nc(c2ncc(C)s2)c3sccc3n1		8.24	A2AAR bioactivity dataset
CHEMBL198942_329553	CCCc1nc(N)c2nc(n(C)c2n1)n3nccn3		7.08	A2AAR bioactivity dataset
CHEMBL3828082_2095349	OC[C@@H]1CCCN1c2ncnc3sc(Nc4ccccc4)nc23		6.7	A2AAR bioactivity dataset
CHEMBL194290_329540	Cc1nc(N)c2nc(n(C)c2n1)n3nccn3		7.15	A2AAR bioactivity dataset
LUF7403	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccc(cc2)[N+](=O)[O-])nc1N		7.16749108729376	A2AAR bioactivity dataset
CHEMBL3827889_2095357	Brc1cccc(Nc2nc3c(ncnc3s2)N4CCCC4)c1		6.61	A2AAR bioactivity dataset
CHEMBL2398486_1569008	CC(=O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3		7.92	A2AAR bioactivity dataset
CHEMBL3828388_2095353	Cc1ccc(Nc2nc3c(ncnc3s2)N4CCC[C@H]4CO)cc1		6.5	A2AAR bioactivity dataset
LUF7331	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccccc2)nc1N		7.26760624017703	A2AAR bioactivity dataset
LUF7332	Cc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)NC(=N)N)cc1		7.30102999566398	A2AAR bioactivity dataset
LUF7333	NC(=N)NC(=O)c1nc(Cl)c(NCCCc2ccccc2)nc1N		7.22184874961636	A2AAR bioactivity dataset
LUF7503	Cn1c(nc2c(N)nc(CCc3ccccc3)nc12)n4nccn4		7.79588001734407	A2AAR bioactivity dataset
CHEMBL246673_407663	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6ccccc6F)CC2		8.03	A2AAR bioactivity dataset
LUF7363	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccc(Br)cc2)nc1N		7.17392519729917	A2AAR bioactivity dataset
LUF7327	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccc(Cl)cc2)nc1N		7.03621217265444	A2AAR bioactivity dataset
LUF7446	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccc(OCC=C)cc2)nc1N		7.36653154442041	A2AAR bioactivity dataset
CHEMBL246469_407662	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6cccc(F)c6)CC2		8.7	A2AAR bioactivity dataset
CHEMBL3828479_2095359	COc1cc(Nc2nc3c(ncnc3s2)N4CCCC4)cc(OC)c1OC		6.99	A2AAR bioactivity dataset
LUF7385	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccc(O)cc2)nc1N		7.14266750356873	A2AAR bioactivity dataset
LUF7355	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccc(Cl)c(Cl)c2)nc1N		7.08618614761628	A2AAR bioactivity dataset
LUF7440	CCCCOc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)NC(=N)N)cc1		7.18045606445813	A2AAR bioactivity dataset
CHEMBL2377229_1559074	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ocnc4		8.05	A2AAR bioactivity dataset
LUF7393	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccc(OC(F)(F)F)cc2)nc1N		7.20065945054642	A2AAR bioactivity dataset
CHEMBL260790_427739	Nc1nc(c2occc2)c3ncn(Cc4cccc(c4)[N+](=O)[O-])c3n1		7.07	A2AAR bioactivity dataset
CHEMBL3222101_1728518	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4cocn4		6.62	A2AAR bioactivity dataset
LUF7334	NC(=N)NC(=O)c1nc(Cl)c(NC2Cc3ccccc3C2)nc1N		7.16749108729376	A2AAR bioactivity dataset
CHEMBL3694785_2028032	Nc1nc(nc(c1Br)c2nccs2)c3nccs3		8.46	A2AAR bioactivity dataset
CHEMBL3087717_1605197	Nc1ncnc2c1nc(c3occc3)n2CCO		7.48	A2AAR bioactivity dataset
CHEMBL196258_329545	CCCCCc1nc(N)c2nc(n(C)c2n1)n3nccn3		8.48	A2AAR bioactivity dataset
LUF7484	CCCCc1nc(N)c2nc(n(C)c2n1)n3nccn3		7.95860731484177	A2AAR bioactivity dataset
CHEMBL576447_580955	CCn1cnc2c(N)nc(NCCc3ccccc3)nc12		6.82	A2AAR bioactivity dataset
CHEMBL2398483_1569005	C[C@H](O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3		7.72	A2AAR bioactivity dataset
CHEMBL2398482_1569004	CC(O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3		8.09	A2AAR bioactivity dataset
CHEMBL2398484_1569006	C[C@@H](O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3		8.13	A2AAR bioactivity dataset
CHEMBL2398485_1569007	Cn1c(nc2c(N)nc(CCCCO)nc12)n3nccn3		7.28	A2AAR bioactivity dataset
CHEMBL3087716_1605196	Cn1c(nc2c(N)ncnc12)c3occc3		8.13	A2AAR bioactivity dataset
CHEMBL3087715_1605195	CCn1c(nc2c(N)ncnc12)c3occc3		8.43	A2AAR bioactivity dataset
CHEMBL194728_329537	Cn1c(nc2c(N)ncnc12)n3nccn3		7.33	A2AAR bioactivity dataset
CHEMBL3087706_1605186	CCCn1c(nc2c(N)ncnc12)c3occc3		7.75	A2AAR bioactivity dataset
CHEMBL3739922_2054306	CCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc12		6.55	A2AAR bioactivity dataset
CHEMBL3740631_2054300	CCCn1c(Br)nc2c(N)nc(NCc3ccccc3)nc12		7.44	A2AAR bioactivity dataset
CHEMBL3739795_2054303	CCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc12		7.57	A2AAR bioactivity dataset
CHEMBL3827171_2095358	OC[C@@H]1CCCN1c2ncnc3sc(Nc4cccc(Br)c4)nc23		6.82	A2AAR bioactivity dataset
CHEMBL2398480_1569002	CCCC(O)c1nc(N)c2nc(n(C)c2n1)n3nccn3		7.66	A2AAR bioactivity dataset
CHEMBL2398481_1569003	CCC(O)Cc1nc(N)c2nc(n(C)c2n1)n3nccn3		7.19	A2AAR bioactivity dataset
CHEMBL3742158_2054316	CCCn1c(nc2c(NCCCc3ccccc3)ncnc12)c4occc4		6.74	A2AAR bioactivity dataset
CHEMBL475455_476607	Nc1ncnc2c1nc(Br)n2CCCO		7.07	A2AAR bioactivity dataset
CHEMBL506450_476372	CCCn1c(Br)nc2c(N)ncnc12		6.52	A2AAR bioactivity dataset
CHEMBL3291301_1761867	CCCCCCC#Cc1nc(N)c2nc(Br)n(CC#C)c2n1		9.25	A2AAR bioactivity dataset
CHEMBL3087707_1605187	Nc1ncnc2c1nc(c3occc3)n2CCCO		7.82	A2AAR bioactivity dataset
LUF_5564	CCCn1c(Br)nc2c(NC3CCCC3)ncnc12		6.79588001734407	A2AAR bioactivity dataset
CHEMBL468633_476369	CCn1c(Br)nc2c(N)ncnc12		7.28	A2AAR bioactivity dataset
CHEMBL446264_476374	CC(C)n1c(Br)nc2c(N)ncnc12		7.13	A2AAR bioactivity dataset
CHEMBL510288_476300	Cn1c(Br)nc2c(N)ncnc12		6.92	A2AAR bioactivity dataset
LUF5739	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CCCCC4		6.68193666503724	A2AAR bioactivity dataset
CHEMBL333860_201618	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(OCCC)cc4		7.31	A2AAR bioactivity dataset
LUF6024	Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3		7.72124639904717	A2AAR bioactivity dataset
LUF5981	C1CCC(CC1)c2nc3c(cc(nc3[nH]2)c4ccccc4)c5ccccc5		6.71219827006977	A2AAR bioactivity dataset
LUF5980	CC(C)c1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4		6.63827216398241	A2AAR bioactivity dataset
LUF5744	CC(C)CC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3		6.80410034759077	A2AAR bioactivity dataset
CHEMBL123462_201586	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(cc4)N(C)C		7.31	A2AAR bioactivity dataset
CHEMBL1094987_625682	Nc1nc(nc2nn(Cc3ccccc3)cc12)c4ccccc4		6.92	A2AAR bioactivity dataset
LUF5979	CCc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4		6.75202673363819	A2AAR bioactivity dataset
LUF5983	CCC(CC)c1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4		6.60730304674033	A2AAR bioactivity dataset
CHEMBL123705_201826	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(cc4)C(F)(F)F		7.51	A2AAR bioactivity dataset
LUF5973	Oc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4		6.71669877129645	A2AAR bioactivity dataset
LUF5978	CC(C)Cc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4		6.72353819582676	A2AAR bioactivity dataset
LUF5972	CCCc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4		6.94309514866353	A2AAR bioactivity dataset
CHEMBL2377095_1558939	Nc1nc(nc2sc(cc12)C(=C)c3ccccc3)c4cccc(c4)C#N		7.2	A2AAR bioactivity dataset
CHEMBL340657_204687	CCCCc1nc2[nH]ncc2c3nc(nn13)c4ccccc4		6.72	A2AAR bioactivity dataset
CHEMBL2377099_1558943	COc1cccc(c1)c2nc(N)c3cc(Cc4ccccc4)sc3n2		6.93	A2AAR bioactivity dataset
CHEMBL204780_346423	CC(C)c1nc2[nH]c(nc(c3ccccc3)c2n1)c4ccccc4		6.83	A2AAR bioactivity dataset
CHEMBL404447_427044	Nc1nc(c2occc2)c3nc[nH]c3n1		6.58	A2AAR bioactivity dataset
CHEMBL207529_346317	C1CCC(CC1)c2nc3[nH]c(nc(c4ccccc4)c3n2)c5ccccc5		6.93	A2AAR bioactivity dataset
CHEMBL207824_346460	C1CCC(C1)c2nc3[nH]c(nc(c4ccccc4)c3n2)c5ccccc5		7.26	A2AAR bioactivity dataset
CHEMBL2377090_1558934	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccc(c4)C#N		7.94	A2AAR bioactivity dataset
CHEMBL1487093_910977	Nc1nc(nc(n1)c2ccccc2O)c3ccccc3		7.37	A2AAR bioactivity dataset
CHEMBL2377096_1558940	Nc1nc(nc2sc(cc12)C3(CC3)c4ccccc4)c5cccc(c5)C#N		6.65	A2AAR bioactivity dataset
CHEMBL373827_368931	CSc1nc(N)nc(n1)c2cccc(c2)c3ccc4[nH]ccc4c3		7.51	A2AAR bioactivity dataset
CHEMBL482328_475517	COCCOc1ccc(cc1)N2CCN(CCN(C)c3cc4nc(nn4c(N)n3)c5ccccc5)CC2		7.6	A2AAR bioactivity dataset
CHEMBL426530_368930	COc1ccc(cn1)c2cccc(c2)c3nc(N)nc(SC)n3		7.64	A2AAR bioactivity dataset
CHEMBL2377088_1558932	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ccccc4		7.53	A2AAR bioactivity dataset
CHEMBL381729_346744	c1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2		7.28	A2AAR bioactivity dataset
CHEMBL205586_346742	Clc1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2		6.5	A2AAR bioactivity dataset
CHEMBL205194_346748	Cc1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2		6.54	A2AAR bioactivity dataset
CHEMBL378959_346693	c1ccc(cc1)c2nc(c3ccccc3)c4[nH]c(nc4n2)c5ccccc5		7.18	A2AAR bioactivity dataset
LUF5952	c1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2		7.27984069659404	A2AAR bioactivity dataset
LUF5977	c1ccc(cc1)c2nc(c3cccs3)c4nc[nH]c4n2		7.82681373158773	A2AAR bioactivity dataset
LUF5967	Cc1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2		6.52578373592374	A2AAR bioactivity dataset
LUF5968	Clc1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2		6.5016894462104	A2AAR bioactivity dataset
LUF5956	CC(C)c1nc2c(nc(nc2[nH]1)c3ccccc3)c4ccccc4		6.83003182600311	A2AAR bioactivity dataset
LUF5963	c1ccc(cc1)c2nc(c3ccccc3)c4nc([nH]c4n2)c5ccccc5		7.17848647159523	A2AAR bioactivity dataset
LUF5970	o1cccc1c2nc(c3ccccc3)c4nc[nH]c4n2		7.76700388960785	A2AAR bioactivity dataset
LUF5962	C1CCC(C1)c2nc3c(nc(nc3[nH]2)c4ccccc4)c5ccccc5		7.26360349772336	A2AAR bioactivity dataset
LUF5957	C1CCC(CC1)c2nc3c(nc(nc3[nH]2)c4ccccc4)c5ccccc5		6.92775010238648	A2AAR bioactivity dataset
LUF5745	CCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3		7.08618614761628	A2AAR bioactivity dataset
LUF5730	CCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3		6.9072793553159	A2AAR bioactivity dataset
LUF5742	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CCC4		6.74714696902011	A2AAR bioactivity dataset
LUF5743	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CC4		6.72353819582676	A2AAR bioactivity dataset
LUF5869	CCCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3		6.53610701101409	A2AAR bioactivity dataset
LUF5740	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CCCC4		6.70774392864352	A2AAR bioactivity dataset
LUF6065	Nc1nc(nc(c1Br)c2ccc3OCOc3c2)c4ccccc4		6.68402965454308	A2AAR bioactivity dataset
CHEMBL122512_201787	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccccc4		7.15	A2AAR bioactivity dataset
CHEMBL2311741_1510780	COc1cccc(c1)c2cc(NC(=O)C)nc(n2)c3cccc(OC)c3		7.31	A2AAR bioactivity dataset
LUF5954	c1ccc(cc1)c2cc(c3ccccc3)c4nc[nH]c4n2		7.40560744962457	A2AAR bioactivity dataset
LUF5694	Nc1cc(nc(n1)c2ccccc2)c3ccccc3		6.77006231409207	A2AAR bioactivity dataset
LUF5665	o1cccc1c2nc3c(nc(nc3[nH]2)c4ccccc4)c5ccccc5		7.74232142513081	A2AAR bioactivity dataset
CHEMBL2377087_1558931	Nc1nc(nc2sc(cc12)c3ccccc3)c4ccccc4		6.68	A2AAR bioactivity dataset
LUF5964	CCCc1nc2c(nc(nc2[nH]1)c3ccccc3)c4ccccc4		6.77728352885242	A2AAR bioactivity dataset
CHEMBL1271224_710474	O=C(Nc1nc2cc(cnc2n1Cc3cccnc3)C(=O)N4CCCCC4)c5cccc(c5)C#N		6.63	A2AAR bioactivity dataset
CHEMBL1270007_709245	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3ccc(cc13)C(=O)N4CCCCC4		7.77	A2AAR bioactivity dataset
CHEMBL3677918_2010994	O=C(N1CCOCC1)c2ccc3c(noc3c2)c4cnc5ccc(cn45)[N+]#[C-]		6.83	A2AAR bioactivity dataset
CHEMBL2419139_1577917	CCN1C(=S)SC(=C1\N=C\c2ccc(Br)cc2)C#N		11	A2AAR bioactivity dataset
CHEMBL3677917_2010993	CN1CCN(CC1)C(=O)n2nc(c3cnc4ccc(F)cn34)c5ccc(cc25)C(=O)N6CCCCCC6		6.54	A2AAR bioactivity dataset
CHEMBL246468_407661	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6ccccc6)CC2		8.43	A2AAR bioactivity dataset
CHEMBL2419148_1577926	CCN1C(=S)SC(=C1\N=C\c2ccc(F)cc2)C#N		7.96	A2AAR bioactivity dataset
CHEMBL2419143_1577921	CCN1C(=S)SC(=C1\N=C\c2ccc(Cl)cc2)C#N		8.84	A2AAR bioactivity dataset
CHEMBL1170137_647417	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(NS(=O)(=O)C)cc3)sc12		7.34	A2AAR bioactivity dataset
CHEMBL1172275_647414	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)n4ccnc4)sc12		7.11	A2AAR bioactivity dataset
CHEMBL489321_457858	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3OC)c4cnc(NC5CC5)nc24		8.22	A2AAR bioactivity dataset
CHEMBL515088_457726	COc1ccccc1CN2C(=O)N(c3cccc(OC(F)(F)F)c3)c4nc(NC5CC5)ncc24		6.69	A2AAR bioactivity dataset
CHEMBL474747_457724	COc1ccccc1CN2C(=O)N(c3cccc(F)c3)c4nc(NC5CC5)ncc24		7.05	A2AAR bioactivity dataset
CHEMBL1270115_709354	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3ccc(nc13)C(=O)N(C)C(C)C		8.6	A2AAR bioactivity dataset
CHEMBL1762506_1139799	NC1=NC(=CC2=NN(Cc3ccccc3)C(=O)N12)c4ccccc4		9	A2AAR bioactivity dataset
CHEMBL398788_402822	O=C(NCc1ccccc1)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5		6.92	A2AAR bioactivity dataset
CHEMBL1270316_709557	CCCCNC(=O)c1ccc2c(c1)nc(NC(=O)c3cccc(c3)C#N)n2CCCOC		7.32	A2AAR bioactivity dataset
CHEMBL522462_457994	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5ccccc5)nc24		7.14	A2AAR bioactivity dataset
CHEMBL1170129_647463	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)S(=O)(=O)C)sc12		7.04	A2AAR bioactivity dataset
CHEMBL1172267_647561	COc1ccc(N(CCO)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		7.01	A2AAR bioactivity dataset
CHEMBL3763571_2068716	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(C#N)c4n1		7.62	A2AAR bioactivity dataset
CHEMBL3596589_1953534	CCn1cc(cn1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2		7.7	A2AAR bioactivity dataset
CHEMBL3677914_2010990	Cn1nc(c2cnc3ccc(cn23)C(F)(F)F)c4ccc(cc14)C(=O)N5CCCCCC5		6.75	A2AAR bioactivity dataset
CHEMBL2419145_1577923	Fc1ccc(\C=N\C2=C(SC(=S)N2CCc3ccccc3)C#N)cc1		8.58	A2AAR bioactivity dataset
CHEMBL165760_279670	COc1cccc(c1)c2nc(Cc3ccc(C)c(C)c3)n[nH]2		7.7	A2AAR bioactivity dataset
CHEMBL274274_17548	NC1=Nc2c(NCc3ccccc3)cccc2N4C(=O)N(N=C14)c5ccccc5		8.19	A2AAR bioactivity dataset
CHEMBL2312987_1512039	COc1ccc(\C=C\c2cc3N(C)C(=O)N(C)C(=O)c3n2C)cc1		6.61	A2AAR bioactivity dataset
CHEMBL1170582_648185	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)NC)sc12		7.08	A2AAR bioactivity dataset
CHEMBL2419150_1577928	Brc1ccc(\C=N\C2=C(SC(=S)N2CCc3ccccc3)C#N)cc1		10.17	A2AAR bioactivity dataset
CHEMBL1171898_647611	COc1ccc(N(C)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		7.41	A2AAR bioactivity dataset
CHEMBL1270005_709243	COCCCn1c(NC(=O)c2cccc(F)c2)nc3cc(ccc13)C(=O)NCc4cccc(OC)c4		6.68	A2AAR bioactivity dataset
CHEMBL489126_457857	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NC5CC5)nc24		8.4	A2AAR bioactivity dataset
CHEMBL489120_457795	COc1cccc(c1)N2C(=O)N(Cc3ccccc3Cl)c4cnc(NC5CC5)nc24		7.07	A2AAR bioactivity dataset
CHEMBL491311_457996	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NC5CCCC5)nc24		6.67	A2AAR bioactivity dataset
CHEMBL521742_457794	COc1cccc(c1)N2C(=O)N(Cc3ccccc3F)c4cnc(NC5CC5)nc24		7.48	A2AAR bioactivity dataset
CHEMBL3763199_2068713	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(c4n1)C(F)(F)F		8.64	A2AAR bioactivity dataset
CHEMBL2419146_1577924	CCCCN1C(=S)SC(=C1\N=C\c2ccc(F)cc2)C#N		10.57	A2AAR bioactivity dataset
CHEMBL2419141_1577919	CCCCN1C(=S)SC(=C1\N=C\c2ccc(Cl)cc2)C#N		8.02	A2AAR bioactivity dataset
CHEMBL2419137_1577915	CCCCN1C(=S)SC(=C1\N=C\c2ccc(Br)cc2)C#N		8.12	A2AAR bioactivity dataset
CHEMBL236958_402797	NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccccc4		6.87	A2AAR bioactivity dataset
CHEMBL2380385_1559783	O=C(CCc1ccccc1)NC2=Nc3ccccc3C(=O)S2		7.09	A2AAR bioactivity dataset
CHEMBL1762514_1139808	NC1=Nc2c(cnn2CCN3CCOCC3)C4=NN(Cc5ccccc5)C(=O)N14		8.05	A2AAR bioactivity dataset
CHEMBL3764083_2068707	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(F)c4n1		8.71	A2AAR bioactivity dataset
CHEMBL3763830_2068711	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(Br)c4n1		9.16	A2AAR bioactivity dataset
CHEMBL3764434_2068710	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(Cl)c4n1		8.52	A2AAR bioactivity dataset
CHEMBL3764070_2068712	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(I)c4n1		8.51	A2AAR bioactivity dataset
CHEMBL1762509_1139803	NC1=NC2=C(CCc3ccccc23)C4=NN(Cc5ccccc5)C(=O)N14		9.3	A2AAR bioactivity dataset
CHEMBL3764260_2068722	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cc(F)c(F)cc4n1		8.44	A2AAR bioactivity dataset
CHEMBL394063_402802	Cc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4N=C3N		7.3	A2AAR bioactivity dataset
CHEMBL39898_55285	CN1C(=O)N(C)c2cc(\C=C\c3ccccc3)n(C)c2C1=O		6.77	A2AAR bioactivity dataset
CHEMBL3764338_2068721	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cc(Cl)cc(Cl)c4n1		8.18	A2AAR bioactivity dataset
CHEMBL1762624_1139919	NC1=Nc2c(cnn2CCN3CCC4(CC3)OCCO4)C5=NN(Cc6ccccc6)C(=O)N15		8.06	A2AAR bioactivity dataset
CHEMBL3677919_2010995	CCN(C1CCCCC1)C(=O)c2ccc3nc(oc3c2)c4cnc5ccccn45		6.59	A2AAR bioactivity dataset
CHEMBL3677920_2010996	Fc1ccc2ncc(n3nnc4cc(ccc34)C(=O)N5CCCCCC5)n2c1		7.14	A2AAR bioactivity dataset
CHEMBL16488_17773	O=C(NC1=Nc2ccccc2N3C(=O)N(N=C13)c4ccccc4)c5ccccc5		7.06	A2AAR bioactivity dataset
CHEMBL473649_476555	O=C1N(N=C2N1c3cccnc3N=C2NC4CCCC4)c5ccccc5		6.68	A2AAR bioactivity dataset
CHEMBL3260726_1745677	COc1cnc(N2CCOCC2)c3sc(NC(=O)c4ccc(F)cc4)nc13		8.3	A2AAR bioactivity dataset
CHEMBL473648_476554	O=C1N(N=C2N1c3cccnc3N=C2NC4CCCCC4)c5ccccc5		6.68	A2AAR bioactivity dataset
CHEMBL3765379_2068718	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(OC(F)(F)F)c4n1		9.7	A2AAR bioactivity dataset
CHEMBL3763374_2068982	COc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12		7.82	A2AAR bioactivity dataset
CHEMBL1760884_1138161	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](CC3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)sc12		6.96	A2AAR bioactivity dataset
CHEMBL1760896_1138173	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](CC3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)sc12		6.7	A2AAR bioactivity dataset
CHEMBL2382434_1561853	O=C(CCCc1ccccc1)NC2=Nc3ccccc3C(=O)S2		7.4	A2AAR bioactivity dataset
CHEMBL86771_143614	Nc1ccc(N)c2C(=O)c3ccccc3C(=O)c12		6.5	A2AAR bioactivity dataset
CHEMBL491310_457995	COCCNc1ncc2N(Cc3c(F)cccc3F)C(=O)N(c4cccc(OC)c4)c2n1		6.98	A2AAR bioactivity dataset
CHEMBL1760898_1138175	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](CC3)NC(=O)c4cccc(c4)C(F)(F)F)sc12		7.28	A2AAR bioactivity dataset
CHEMBL2419147_1577925	CCCN1C(=S)SC(=C1\N=C\c2ccc(F)cc2)C#N		10.52	A2AAR bioactivity dataset
CHEMBL2419142_1577920	CCCN1C(=S)SC(=C1\N=C\c2ccc(Cl)cc2)C#N		7.26	A2AAR bioactivity dataset
CHEMBL2419138_1577916	CCCN1C(=S)SC(=C1\N=C\c2ccc(Br)cc2)C#N		8.75	A2AAR bioactivity dataset
CHEMBL1760889_1138166	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](C3)NC(=O)c4cccc(c4)C(F)(F)F)sc12		7.51	A2AAR bioactivity dataset
CHEMBL1760888_1138165	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](C3)NC(=O)c4cccc(c4)C(F)(F)F)sc12		7.09	A2AAR bioactivity dataset
CHEMBL194331_327860	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccccc3		7.52	A2AAR bioactivity dataset
CHEMBL1270709_709954	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N(C)C(C)C		7.89	A2AAR bioactivity dataset
CHEMBL3677912_2010988	O=C(N1CCCc2ccccc12)c3ccc(cc3)C(=O)c4cnc5ccccn45		6.77	A2AAR bioactivity dataset
CHEMBL196375_327803	Nc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccccc3		6.8	A2AAR bioactivity dataset
CHEMBL1169934_647462	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C#N)sc12		7.3	A2AAR bioactivity dataset
CHEMBL1269898_709135	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(ccc13)C(=O)NCc4cccc(OC)c4		7.34	A2AAR bioactivity dataset
CHEMBL3677911_2010987	CCN(C(=O)c1ccc(cc1)C(=O)c2cnc3ccccn23)c4ccccc4		6.73	A2AAR bioactivity dataset
CHEMBL1270813_710059	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCCC[C@H]4C		8.11	A2AAR bioactivity dataset
CHEMBL1270814_710060	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCCC[C@@H]4C		7.96	A2AAR bioactivity dataset
CHEMBL1270414_709656	CCCCNC(=O)c1cnc2c(c1)nc(NC(=O)c3cccc(c3)C#N)n2CCCOC		7.4	A2AAR bioactivity dataset
CHEMBL375164_368946	COc1cc(ccc1O)c2cc(nc(N)c2C#N)c3ccc(O)cc3		6.82	A2AAR bioactivity dataset
CHEMBL235075_402803	COc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4N=C3N		8.05	A2AAR bioactivity dataset
CHEMBL2382435_1561854	COc1cccc(CCCC(=O)NC2=Nc3ccccc3C(=O)S2)c1		6.94	A2AAR bioactivity dataset
CHEMBL194956_327903	Cc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1		6.8	A2AAR bioactivity dataset
CHEMBL1760897_1138174	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](CC3)NCc4cccc(c4)C(F)(F)F)sc12		6.55	A2AAR bioactivity dataset
CHEMBL2042091_1348519	COC(=O)\C(=C\c1cccc(OC)c1O)\C#N		6.5	A2AAR bioactivity dataset
CHEMBL1990267_1311558	COc1cccc2C=C(C(=O)N)C(=N)Oc12		7.1	A2AAR bioactivity dataset
CHEMBL2042073_1348501	COc1cccc2C=C(C(=O)NCCc3ccc(O)cc3)C(=N)Oc12		6.9	A2AAR bioactivity dataset
CHEMBL2382431_1561850	COc1cccc(\C=C\C(=O)NC2=Nc3ccccc3C(=O)S2)c1		7.21	A2AAR bioactivity dataset
CHEMBL2042061_1348488	COc1cccc2C=C(C(=O)NCCCN3CCN(CCCNC(=O)C4=Cc5cccc(OC)c5OC4=N)CC3)C(=N)Oc12		6.5	A2AAR bioactivity dataset
CHEMBL1270609_709853	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N(C)C		6.91	A2AAR bioactivity dataset
CHEMBL1270508_709751	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCCCC4		8.02	A2AAR bioactivity dataset
LUF6073	COc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(C#N)c(n2)c4ccccc4		6.52287874528034	A2AAR bioactivity dataset
CHEMBL2382439_1561858	COc1cccc(\C=C\CC(=O)NC2=Nc3ccccc3C(=O)S2)c1		7.04	A2AAR bioactivity dataset
CHEMBL1270708_709953	CCN(CC)C(=O)c1cnc2c(c1)nc(NC(=O)c3cccc(c3)C#N)n2CCCOC		7.8	A2AAR bioactivity dataset
CHEMBL1270610_709854	CCN(C)C(=O)c1cnc2c(c1)nc(NC(=O)c3cccc(c3)C#N)n2CCCOC		7.6	A2AAR bioactivity dataset
CHEMBL1271015_710263	OCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCCCC4		7.29	A2AAR bioactivity dataset
CHEMBL1271326_710577	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCOCC4		7.04	A2AAR bioactivity dataset
CHEMBL2377091_1558935	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4cccc(c4)C#N		8.21	A2AAR bioactivity dataset
CHEMBL2151131_1421795	COc1ccccc1C(=O)Nc2nc(n[nH]2)c3ccccc3		6.7	A2AAR bioactivity dataset
CHEMBL2419140_1577918	Clc1ccc(\C=N\C2=C(SC(=S)N2c3ccccc3)C#N)cc1		9.85	A2AAR bioactivity dataset
CHEMBL114832_185480	C=CCN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O		6.79	A2AAR bioactivity dataset
CHEMBL508203_509160	O=C(NCc1ccccc1)NC2=Nc3ccccc3N4C(=O)N(N=C24)c5ccccc5		6.8	A2AAR bioactivity dataset
CHEMBL246674_407665	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6ccccc6C)CC2		7.69	A2AAR bioactivity dataset
CHEMBL475146_457659	COc1cccc(c1)N2C(=O)N(Cc3ccccc3OC)c4cnc(NC5CC5)nc24		7.62	A2AAR bioactivity dataset
CHEMBL515877_457662	COc1cc(OC)cc(c1)N2C(=O)N(Cc3ccccc3OC)c4cnc(NC5CC5)nc24		7.12	A2AAR bioactivity dataset
CHEMBL473839_476639	O=C(Cc1ccccc1)NC2=Nc3ncccc3N4C(=O)N(N=C24)c5ccccc5		6.68	A2AAR bioactivity dataset
CHEMBL1271120_710369	CC(=O)NCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCCCC4		7.43	A2AAR bioactivity dataset
LUF6028	NC1=NC(NC(=C1C#N)c2ccccc2)c3ccccc3		6.58838029403677	A2AAR bioactivity dataset
LUF6082	COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3occc3		7.03479829897409	A2AAR bioactivity dataset
CHEMBL235719_402820	COc1ccc(NC(=O)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5)cc1		6.58	A2AAR bioactivity dataset
CHEMBL2382438_1561857	O=C(C\C=C\c1ccccc1)NC2=Nc3ccccc3C(=O)S2		6.93	A2AAR bioactivity dataset
CHEMBL247900_407664	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6ccccc6C(F)(F)F)CC2		8	A2AAR bioactivity dataset
CHEMBL1171525_647517	COC(=O)CN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12		8.3	A2AAR bioactivity dataset
CHEMBL472951_457725	COc1ccccc1CN2C(=O)N(c3cccc(C)c3)c4nc(NC5CC5)ncc24		6.5	A2AAR bioactivity dataset
CHEMBL1270415_709657	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(ccc13)C(=O)N4CCCCC4		7.32	A2AAR bioactivity dataset
CHEMBL3260731_1745682	Fc1ccc2ncc(c3noc4cc(ccc34)C(=O)N5CCCCCC5)n2c1		8.4	A2AAR bioactivity dataset
CHEMBL392386_407667	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6cccc[n+]6[O-])CC2		7.05	A2AAR bioactivity dataset
CHEMBL1271016_710264	O=C(Nc1nc2cc(cnc2n1C3CCOCC3)C(=O)N4CCCCC4)c5cccc(c5)C#N		6.75	A2AAR bioactivity dataset
CHEMBL113518_182830	O=C1N2C(=NN=C1c3occc3)N(Cc4ccccc4)c5ccccc25		6.81	A2AAR bioactivity dataset
CHEMBL1270916_710163	Cn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCCCC4		6.83	A2AAR bioactivity dataset
CHEMBL195866_324975	COc1ccccc1Cn2cnc3c(nc(N)nc23)c4occc4		7.66	A2AAR bioactivity dataset
CHEMBL1760891_1138168	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](C3)NCc4cccc(c4)C(F)(F)F)sc12		6.75	A2AAR bioactivity dataset
CHEMBL2380386_1559784	COc1cccc(CCC(=O)NC2=Nc3ccccc3C(=O)S2)c1		7.19	A2AAR bioactivity dataset
CHEMBL383134_327913	CC(NC(=O)c1cnc2nc(C)ccc2c1O)c3ccccc3		6.94	A2AAR bioactivity dataset
LUF6017	COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3ccccc3		6.80410034759077	A2AAR bioactivity dataset
CHEMBL3260730_1745681	COC[C@H]1CCCN1C(=O)c2ccc3c(nn(C)c3c2)c4cnc5ccc(cn45)C#N		8.52	A2AAR bioactivity dataset
CHEMBL371436_325322	COc1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1		8.035	A2AAR bioactivity dataset
LUF6086	COc1ccc(cc1)c2cc(nc(N)c2C#N)c3occc3		7.38721614328026	A2AAR bioactivity dataset
CHEMBL3765580_2068717	COc1cccc2c(nc(N)nc12)C(=O)NCc3cccc4cccnc34		9.7	A2AAR bioactivity dataset
CHEMBL3763806_2068714	CSc1cccc2c(nc(N)nc12)C(=O)NCc3cccc4cccnc34		8.11	A2AAR bioactivity dataset
CHEMBL490723_457793	COc1cccc(c1)N2C(=O)N(Cc3ccccc3)c4cnc(NC5CC5)nc24		7.27	A2AAR bioactivity dataset
CHEMBL2377231_1559076	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4nc(C)cs4		7.88	A2AAR bioactivity dataset
CHEMBL371131_327904	Cc1ccc2c(O)c(cnc2n1)C(=O)NCCc3ccccc3		6.82	A2AAR bioactivity dataset
CHEMBL3677910_2010986	O=C(N(C1CCCCC1)C2CCCCC2)c3ccc(cc3)C(=O)c4cnc5ccccn45		6.86	A2AAR bioactivity dataset
CHEMBL221220_368963	Fc1ccc(CNc2nc(cc(n2)C(F)(F)F)c3cccs3)cc1		6.54	A2AAR bioactivity dataset
CHEMBL461857_471446	Cc1oc(cc1)c2nc(N)nc3c2nnn3Cc4ccccc4F		8.68	A2AAR bioactivity dataset
LUF7130	Nc1ncc(c2cccc(c2)C(F)(F)F)c(n1)c3ccccc3		7.0087739243075	A2AAR bioactivity dataset
CHEMBL3260728_1745679	CC1CN(CC(C)O1)c2nnc(N)nc2c3ccccc3		7.8	A2AAR bioactivity dataset
LUF7044	Nc1ncc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3		8.88605664769316	A2AAR bioactivity dataset
CHEMBL594907_591823	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3cccc(Cl)c3		7.64	A2AAR bioactivity dataset
CHEMBL593975_591933	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3cccc(F)c3		8.05	A2AAR bioactivity dataset
CHEMBL593986_591674	Nc1nc(cc(n1)c2cccc(F)c2)C(=O)NCc3ccccn3		7.75	A2AAR bioactivity dataset
CHEMBL608980_591714	Nc1nc(cc(n1)c2cccc(Cl)c2)C(=O)NCc3ccccn3		7.51	A2AAR bioactivity dataset
CHEMBL462488_471376	Nc1nc(c2occc2)c3nnn(Cc4cccc(Cl)c4)c3n1		8.64	A2AAR bioactivity dataset
LUF6032	Clc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(C#N)c(n2)c4ccccc4		7.48280410205003	A2AAR bioactivity dataset
CHEMBL505787_472211	Cc1csc(n1)c2nc(N)nc3c2nnn3Cc4ccccc4F		8.66	A2AAR bioactivity dataset
CHEMBL449469_472212	Cc1cnc(s1)c2nc(N)nc3c2nnn3Cc4ccccc4F		8.07	A2AAR bioactivity dataset
CHEMBL3260727_1745678	CC1(C)CCCN(C1)c2nnc(N)nc2c3ccccc3		7.39	A2AAR bioactivity dataset
CHEMBL2165804_1429245	CC(C)N1C=C(C=CC1=O)c2ncc(N)nc2c3ccc(F)cc3		8.75	A2AAR bioactivity dataset
CHEMBL2164819_1428250	Nc1ncc(C#N)c(n1)c2ccccc2		6.8	A2AAR bioactivity dataset
CHEMBL223828_368947	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3ccccc3		6.7	A2AAR bioactivity dataset
LUF7557	OCCCCNc1ncc(c2cccc(Cl)c2)c(n1)c3ccccc3		7.06048074738138	A2AAR bioactivity dataset
LUF6031	Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3		7.64397414280688	A2AAR bioactivity dataset
CHEMBL467867_472216	Nc1nc(c2cncs2)c3nnn(Cc4ccccc4F)c3n1		7.51	A2AAR bioactivity dataset
CHEMBL2024111_1339496	Nc1nnc(c2cccc(Cl)c2)c(n1)c3ccccc3		7.29	A2AAR bioactivity dataset
CHEMBL2024120_1339506	Cc1cc(cc(n1)C(F)(F)F)c2nnc(N)nc2c3ccc(F)cc3		8.34	A2AAR bioactivity dataset
CHEMBL2024116_1339502	Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccc(F)cc3		7.81	A2AAR bioactivity dataset
CHEMBL2024119_1339505	Cc1cc(cc(n1)C(F)(F)F)c2nnc(N)nc2c3ccccc3		8.46	A2AAR bioactivity dataset
CHEMBL2024118_1339504	Cc1cc(cc(C)n1)c2nnc(N)nc2c3cccc(F)c3		7.98	A2AAR bioactivity dataset
CHEMBL2024117_1339503	Cc1cc(cc(C)n1)c2nnc(N)nc2c3cc(F)cc(F)c3		7.56	A2AAR bioactivity dataset
CHEMBL2024115_1339501	Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccccc3		8.11	A2AAR bioactivity dataset
CHEMBL2024112_1339497	Nc1nnc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3		8.4	A2AAR bioactivity dataset
CHEMBL2024113_1339498	Cc1cc(C)cc(c1)c2nnc(N)nc2c3ccccc3		7.67	A2AAR bioactivity dataset
CHEMBL1370747_794631	Nc1nnc(c2ccccc2)c(n1)c3ccccc3		6.935	A2AAR bioactivity dataset
CHEMBL2024114_1339499	Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3		8.85	A2AAR bioactivity dataset
CHEMBL2021950_1339500	Cc1cc(cc(C)c1O)c2nnc(N)nc2c3ccccc3		8.39	A2AAR bioactivity dataset
CHEMBL221219_368962	Fc1ccc(CNc2nc(cc(n2)C(F)(F)F)c3ccccc3)cc1		6.54	A2AAR bioactivity dataset
LUF7009	Nc1ncc(c2cccc(Cl)c2)c(n1)c3ccccc3		6.92081875395237	A2AAR bioactivity dataset
CHEMBL220287_368973	COc1cccc(c1)c2cc(nc(NCc3ccc(F)cc3)n2)C(F)(F)F		6.54	A2AAR bioactivity dataset
CHEMBL411329_427978	O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F		7.22	A2AAR bioactivity dataset
LUF5901	O=C(Nc1nc2c(CCc3ccccc23)s1)C4CCCC4		6.56224943717961	A2AAR bioactivity dataset
CHEMBL607550_591791	COc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3		7.24	A2AAR bioactivity dataset
CHEMBL3765268_2068980	Nc1nc(C(=O)NCc2nccc3ccccc23)c4cccc(F)c4n1		8.17	A2AAR bioactivity dataset
CHEMBL3763215_2068725	Cc1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)c1		8.08	A2AAR bioactivity dataset
CHEMBL3694784_2028031	Nc1nc(nc(c1C#N)n2cccn2)n3cccn3		8.16	A2AAR bioactivity dataset
CHEMBL3764249_2068967	Nc1nc(C(=O)NCCc2ccccc2)c3cccc(F)c3n1		6.8	A2AAR bioactivity dataset
CHEMBL611964_591738	CCOc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3		6.6	A2AAR bioactivity dataset
CHEMBL3763717_2068708	Nc1nc(C(=O)NCc2cccc3cccnc23)c4ccc(F)cc4n1		9.52	A2AAR bioactivity dataset
CHEMBL1095172_628846	Nc1nc(c2ccccc2)c3C(=O)c4ccc(NCCN5CCOCC5)cc4c3n1		8.36	A2AAR bioactivity dataset
CHEMBL1762511_1139805	NC1=Nc2c(cnn2C=C)C3=NN(Cc4cccc(Cl)c4)C(=O)N13		9.4	A2AAR bioactivity dataset
CHEMBL3764467_2068709	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cc(F)ccc4n1		8.36	A2AAR bioactivity dataset
CHEMBL603094_603195	Nc1ccc(Cl)c2C(=O)c3ccccc3C(=O)c12		6.6	A2AAR bioactivity dataset
CHEMBL1082208_613179	CC(=O)Nc1ccc(c2ccncc2)c(n1)c3cccc(F)c3		6.54	A2AAR bioactivity dataset
CHEMBL267200_427095	Nc1nc(c2cc[nH]n2)c3cnn(Cc4ccccc4F)c3n1		7.8	A2AAR bioactivity dataset
CHEMBL197148_325351	Nc1nc(c2occc2)c3ncn(Cc4ccc(c(F)c4)C(F)(F)F)c3n1		8.06	A2AAR bioactivity dataset
CHEMBL1221505_687932	CCn1nnc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4		7.03	A2AAR bioactivity dataset
CHEMBL467244_472283	Nc1nc(c2occc2)c3nnn(Cc4cccc(F)c4F)c3n1		8.64	A2AAR bioactivity dataset
LUF7112	Nc1ncc(c2ccc(O)c(O)c2)c(n1)c3ccccc3		8.32790214206428	A2AAR bioactivity dataset
CHEMBL220118_368940	Nc1nc(cc(c2ccc(F)cc2)c1C#N)C3CC3		6.98	A2AAR bioactivity dataset
CHEMBL3694781_2028028	CC(C)Sc1nc(nc(N)c1Br)n2cccn2		8.16	A2AAR bioactivity dataset
LUF6040	O=C(Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3)C4CCCC4		6.79860287567955	A2AAR bioactivity dataset
LUF6044	CCCC(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3		7.31695296176115	A2AAR bioactivity dataset
LUF6033	O=C(Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3)C4CC4		7.34198860334289	A2AAR bioactivity dataset
CHEMBL1094986_625673	Cc1cc(C)nc(NC(=N)NCCc2c[nH]c3ccc(F)cc23)n1		6.7	A2AAR bioactivity dataset
CHEMBL3359410_1823578	O=C1N(Cc2ccccc2)N=C(C3CCCC3)c4c1ncn5nc(cc45)c6ccccc6		7.12	A2AAR bioactivity dataset
CHEMBL596074_591841	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3C#N		6.91	A2AAR bioactivity dataset
CHEMBL3098228_1608994	COC[C@H]1CCCN1c2cc(Nc3nccs3)nc(n2)n4nc(C)cc4C		8.02	A2AAR bioactivity dataset
CHEMBL3764697_2068965	Cc1ccccc1CNC(=O)c2nc(N)nc3c(F)cccc23		7.87	A2AAR bioactivity dataset
CHEMBL259164_427469	Nc1nc(c2ccccc2)c3ncn(C(=O)NCc4ccccc4)c3n1		7.77	A2AAR bioactivity dataset
CHEMBL3765164_2068977	Nc1nc(C(=O)NCc2cccc3CNC(=O)c23)c4cccc(F)c4n1		8.75	A2AAR bioactivity dataset
CHEMBL595363_591859	COc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ncccc3C		7.52	A2AAR bioactivity dataset
CHEMBL220445_368929	CCSc1nc(N)nc(n1)c2ccccc2		8.3	A2AAR bioactivity dataset
LUF6045	CCC(CC)C(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3		7.26360349772336	A2AAR bioactivity dataset
CHEMBL3765449_2068970	Nc1nc(C(=O)NCc2cccc3ccccc23)c4cccc(F)c4n1		8	A2AAR bioactivity dataset
CHEMBL2377233_1559078	Cc1csc(n1)c2nc(N)c3cc(Cc4ccccc4F)sc3n2		8.01	A2AAR bioactivity dataset
CHEMBL2391840_1565416	COc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(s2)C(=O)c4ccccn4		6.89	A2AAR bioactivity dataset
CHEMBL2377232_1559077	Cc1csc(n1)c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2		8.16	A2AAR bioactivity dataset
CHEMBL593040_591840	CCOc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ncccc3C		6.97	A2AAR bioactivity dataset
CHEMBL1077751_618125	Cc1ccc(s1)C(=O)c2nc(N)nc3ccsc23		6.66	A2AAR bioactivity dataset
CHEMBL2030689_1342746	CC(C)c1nc(N)nc(n1)c2ccccc2O		7.91	A2AAR bioactivity dataset
CHEMBL411686_427940	O[C@@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F		6.91	A2AAR bioactivity dataset
CHEMBL2165800_1429241	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5ccncc5F)cc4c3n1		9.16	A2AAR bioactivity dataset
CHEMBL468701_472213	Nc1nc(c2occn2)c3nnn(Cc4ccccc4F)c3n1		7.39	A2AAR bioactivity dataset
CHEMBL508558_471448	Nc1nc(c2nccs2)c3nnn(Cc4ccccc4F)c3n1		8.07	A2AAR bioactivity dataset
CHEMBL2165803_1429244	Nc1nc(c2ccccc2)c3C(=O)c4ccc(cc4c3n1)C(F)(F)c5cccnc5		8.8	A2AAR bioactivity dataset
CHEMBL1221455_687881	Cc1noc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4		6.7	A2AAR bioactivity dataset
CHEMBL2391833_1565409	O=C(Nc1nc(c2ccccc2)c(s1)c3ccccn3)c4occc4		6.71	A2AAR bioactivity dataset
CHEMBL467245_472285	Nc1nc(c2occc2)c3nnn(Cc4cc(F)ccc4F)c3n1		8.66	A2AAR bioactivity dataset
CHEMBL2165799_1429240	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cncc(F)c5)cc4c3n1		8.89	A2AAR bioactivity dataset
CHEMBL261349_427790	Nc1nc(c2occc2)c3ncn(Cc4cccc(Cl)c4)c3n1		8.1	A2AAR bioactivity dataset
CHEMBL611954_591800	Nc1nc(cc(n1)c2ccccc2F)C(=O)NCc3ccccn3		7.77	A2AAR bioactivity dataset
CHEMBL593058_591713	Nc1nc(cc(n1)c2ccccc2Cl)C(=O)NCc3ccccn3		7.51	A2AAR bioactivity dataset
CHEMBL1222302_688737	CC(=O)Nc1nc(c2ccccc2)c(s1)c3noc(C)n3		6.72	A2AAR bioactivity dataset
CHEMBL1221456_687882	CC(=O)Nc1nc(c2ccccc2)c(s1)c3onc(C)n3		6.96	A2AAR bioactivity dataset
CHEMBL220684_368939	Nc1nc(cc(c2ccccc2Cl)c1C#N)c3ccccc3		7.05	A2AAR bioactivity dataset
LUF7567	Nc1ncc(c2ccnc(c2)C3CC3)c(n1)c4ccccc4		7.44369749923271	A2AAR bioactivity dataset
CHEMBL594906_591822	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3Cl		7.62	A2AAR bioactivity dataset
CHEMBL593973_591803	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3F		7.85	A2AAR bioactivity dataset
CHEMBL2165801_1429242	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cnccc5Cl)cc4c3n1		10	A2AAR bioactivity dataset
CHEMBL195330_325077	Nc1nc(c2occc2)c3ncn(Cc4ccc(Cl)cc4)c3n1		7.67	A2AAR bioactivity dataset
CHEMBL257757_427285	Nc1nc(c2occc2)c3cnn(Cc4cccc(Cl)c4)c3n1		9	A2AAR bioactivity dataset
CHEMBL412622_368938	Nc1nc(cc(c2ccc(F)cc2)c1C#N)c3ccccc3		7.06	A2AAR bioactivity dataset
CHEMBL1221504_687931	Cc1noc(n1)c2sc(NC(=O)Cc3ccccc3)nc2c4ccccc4		7.24	A2AAR bioactivity dataset
CHEMBL1222306_688741	Cc1onc(n1)c2sc(NC(=O)Cc3ccccc3)nc2c4ccccc4		7.6	A2AAR bioactivity dataset
LUF7558	O[C@@H]1CC[C@H](CC1)Nc2ncc(c3ccc(O)c(Cl)c3)c(n2)c4ccccc4		7.83863199776502	A2AAR bioactivity dataset
CHEMBL517278_471445	Nc1nc(c2occc2)c3nnn(Cc4ccccc4F)c3n1		8.57	A2AAR bioactivity dataset
CHEMBL511405_472214	Nc1nc(c2cccs2)c3nnn(Cc4ccccc4F)c3n1		8.09	A2AAR bioactivity dataset
CHEMBL593508_591831	Cc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C		8.05	A2AAR bioactivity dataset
CHEMBL1222303_688738	Cc1onc(n1)c2sc(NC(=O)C3CC3)nc2c4ccccc4		7.55	A2AAR bioactivity dataset
CHEMBL1093430_622821	CCn1ncc2c1nc(N)n3nc(nc23)c4ccc(Cl)cc4		7.08	A2AAR bioactivity dataset
CHEMBL467246_472286	Nc1nc(c2occc2)c3nnn(Cc4c(F)cccc4F)c3n1		8.72	A2AAR bioactivity dataset
CHEMBL402389_427096	Nc1nc(c2nccs2)c3cnn(Cc4ccccc4F)c3n1		7.77	A2AAR bioactivity dataset
CHEMBL1221457_687883	Cc1noc(n1)c2sc(NC(=O)C3CC3)nc2c4ccccc4		7.92	A2AAR bioactivity dataset
CHEMBL1222370_688806	O=C(Nc1nc(c2ccccc2)c(s1)c3nocn3)C4CC4		6.92	A2AAR bioactivity dataset
LUF6035	Brc1c(nc(NC(=O)C2CCCC2)nc1c3ccccc3)c4ccccc4		6.55129368009492	A2AAR bioactivity dataset
CHEMBL593259_591737	Cc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ccccn3		7.75	A2AAR bioactivity dataset
CHEMBL517886_471458	Nc1nc(c2occc2)c3nnn(Cc4ccc(N)c(F)c4)c3n1		9.16	A2AAR bioactivity dataset
CHEMBL461858_471447	Nc1nc(c2cc[nH]n2)c3nnn(Cc4ccccc4F)c3n1		6.62	A2AAR bioactivity dataset
CHEMBL513661_472284	Nc1nc(c2occc2)c3nnn(Cc4ccc(F)cc4F)c3n1		8.7	A2AAR bioactivity dataset
CHEMBL3798214_2083694	Cc1oc(cc1)c2nc(N)c3nn(Cc4cccc(F)c4)cc3n2		7.29	A2AAR bioactivity dataset
CHEMBL1221459_687885	Cc1noc(n1)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4		6.72	A2AAR bioactivity dataset
CHEMBL1222305_688740	Cc1onc(n1)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4		7.08	A2AAR bioactivity dataset
CHEMBL2391834_1565410	O=C(Nc1nc(c2ccccc2)c(s1)c3ccncc3)c4occc4		8.18	A2AAR bioactivity dataset
CHEMBL1222145_688578	CCOC(=O)c1sc(NC(=O)c2occc2)nc1c3ccccc3		7.89	A2AAR bioactivity dataset
CHEMBL595845_591769	Nc1nc(cc(n1)c2ccccc2)C(=O)NCc3ccccn3		7.85	A2AAR bioactivity dataset
CHEMBL1222241_688675	CCCC(=O)c1sc(NC(=O)c2occc2)nc1c3ccccc3		7.21	A2AAR bioactivity dataset
CHEMBL3694778_2028025	CNc1nc(nc(N)c1Br)n2cccn2		7.8	A2AAR bioactivity dataset
CHEMBL376920_368945	Cc1ccc(cc1)c2cc(nc(N)c2C#N)c3ccccc3		6.93	A2AAR bioactivity dataset
LUF6076	Cc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(C#N)c(n2)c4ccccc4		6.80134291304558	A2AAR bioactivity dataset
LUF7102	COc1cccc(c1)c2cnc(N)nc2c3ccccc3		6.81247927916354	A2AAR bioactivity dataset
CHEMBL197103_326531	Cc1cccc(Nc2nc(c3cccc(c3)C#N)c(s2)n4ccnc4C)n1		6.76	A2AAR bioactivity dataset
LUF7111	Nc1ncc(c2ccc(O)cc2)c(n1)c3ccccc3		8.88605664769316	A2AAR bioactivity dataset
CHEMBL260209_427690	Nc1nc(c2occc2)c3ncn(Cc4ccccc4F)c3n1		8.3	A2AAR bioactivity dataset
CHEMBL2165808_1429249	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cncc(c5)C#N)cc4c3n1		8.85	A2AAR bioactivity dataset
CHEMBL2377110_1558954	Cc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2		8.54	A2AAR bioactivity dataset
CHEMBL195522_327865	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccc(Cl)cc3		6.82	A2AAR bioactivity dataset
CHEMBL196665_327894	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccc(F)cc3		6.94	A2AAR bioactivity dataset
CHEMBL2377111_1558955	Cc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4F)sc3n2		8.43	A2AAR bioactivity dataset
CHEMBL372475_324890	Nc1nc(c2occc2)c3ncn(Cc4ccc(cc4F)C(F)(F)F)c3n1		8.55	A2AAR bioactivity dataset
CHEMBL2391837_1565413	CN(C)c1nc(N)nc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4		6.75	A2AAR bioactivity dataset
CHEMBL595365_591920	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cc(C)on3		8.07	A2AAR bioactivity dataset
CHEMBL3694770_2028017	Nc1nc(nc(N2CCCC2)c1Br)n3cccn3		7.96	A2AAR bioactivity dataset
CHEMBL3694772_2028019	Nc1nc(nc(N2CCCCC2)c1Br)n3cccn3		7.85	A2AAR bioactivity dataset
CHEMBL3694774_2028021	Nc1nc(nc(N2CCC2)c1Br)n3cccn3		7.48	A2AAR bioactivity dataset
CHEMBL2377097_1558941	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccc(F)c4		7.38	A2AAR bioactivity dataset
CHEMBL1800357_1161421	Nc1nc(nc(n1)c2ccccc2O)N3Cc4ccc(F)cc4C3		7.9	A2AAR bioactivity dataset
CHEMBL2165802_1429243	Nc1nc(c2ccccc2)c3C(=O)c4ccc(cc4c3n1)C(=O)c5cccnc5		9.3	A2AAR bioactivity dataset
CHEMBL2377092_1558936	Nc1nc(nc2sc(Cc3ccccc3Cl)cc12)c4cccc(c4)C#N		8.85	A2AAR bioactivity dataset
CHEMBL2377093_1558937	Nc1nc(nc2sc(Cc3ccccc3F)cc12)c4cccc(c4)C#N		8.14	A2AAR bioactivity dataset
CHEMBL504812_516892	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(c3)C(F)(F)F		8.7	A2AAR bioactivity dataset
CHEMBL594226_591848	Cc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C		7.8	A2AAR bioactivity dataset
CHEMBL596088_591790	Cc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccccn3		7.44	A2AAR bioactivity dataset
CHEMBL595132_591802	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3		8.22	A2AAR bioactivity dataset
CHEMBL221155_368961	Nc1nc2CCCc2c(c3ccc(F)cc3)c1C#N		6.64	A2AAR bioactivity dataset
LUF6098	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3occc3		6.84163750790475	A2AAR bioactivity dataset
CHEMBL1222242_688676	CCOCc1sc(NC(=O)c2occc2)nc1c3ccccc3		6.72	A2AAR bioactivity dataset
CHEMBL3694769_2028016	Nc1nc(nc(c1Br)n2cccn2)n3cccn3		7.76	A2AAR bioactivity dataset
CHEMBL3694783_2028030	Nc1nc(nc(c1Cl)n2cccn2)n3cccn3		7.77	A2AAR bioactivity dataset
CHEMBL596075_591842	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3cccc(c3)C#N		7.54	A2AAR bioactivity dataset
CHEMBL3797666_2083693	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4F)cc3n2		7.24	A2AAR bioactivity dataset
CHEMBL3799848_2083695	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4Cl)cc3n2		8.21	A2AAR bioactivity dataset
CHEMBL372928_325018	Nc1nc(c2occc2)c3ncn(Cc4c(F)cc(F)cc4F)c3n1		7.59	A2AAR bioactivity dataset
CHEMBL371615_324981	Nc1nc(c2occc2)c3ncn(Cc4c(F)cccc4F)c3n1		8.435	A2AAR bioactivity dataset
CHEMBL193414_325081	Nc1nc(c2occc2)c3ncn(Cc4c(Cl)cccc4Cl)c3n1		8.15	A2AAR bioactivity dataset
CHEMBL513203_516972	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cc(F)cc(F)c3		8.4	A2AAR bioactivity dataset
CHEMBL1222245_688679	O=C(Nc1nc(c2ccccc2)c(C#N)s1)c3occc3		6.54	A2AAR bioactivity dataset
CHEMBL3694773_2028020	Nc1nc(nc(NC2CC2)c1Br)n3cccn3		7.485	A2AAR bioactivity dataset
LUF6006	Nc1nc(cc(c2ccccc2)c1C#N)c3cccc(O)c3		6.76447155309245	A2AAR bioactivity dataset
CHEMBL519566_516896	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cc(O)cc(F)c3		8.7	A2AAR bioactivity dataset
CHEMBL609578_591810	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cccc(C)n3		8.6	A2AAR bioactivity dataset
CHEMBL3694775_2028022	Nc1nc(nc(NC2CCC2)c1Br)n3cccn3		7.68	A2AAR bioactivity dataset
CHEMBL1076587_613122	Fc1cccc(c1)c2nc(NC(=O)C3CC3)ccc2c4ccncc4		7.24	A2AAR bioactivity dataset
CHEMBL469004_489104	Nc1nc(cc(c2cccc(OC(F)(F)F)c2)c1C#N)c3ccccc3		7.24	A2AAR bioactivity dataset
CHEMBL611337_591830	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3C		7.55	A2AAR bioactivity dataset
CHEMBL3359401_1823569	O=C1N(Cc2ccccc2)N=C(c3cccs3)c4c1ncn5nc(cc45)c6ccccc6		7.29	A2AAR bioactivity dataset
CHEMBL594137_591860	COc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C		7.62	A2AAR bioactivity dataset
CHEMBL360241_301104	CC(C)c1ccc2Cc3c(nc(N)nc3c2c1)c4oc(Br)cc4		9.1	A2AAR bioactivity dataset
CHEMBL596291_591691	COc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccccn3		6.82	A2AAR bioactivity dataset
CHEMBL472460_517263	CN1CCC(C1)Oc2cc(F)cc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		9	A2AAR bioactivity dataset
CHEMBL469520_517264	CN1CC[C@H](C1)Oc2cc(F)cc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		8.7	A2AAR bioactivity dataset
CHEMBL511440_517265	CN1CC[C@@H](C1)Oc2cc(F)cc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		9	A2AAR bioactivity dataset
CHEMBL469962_516973	COc1c(F)cccc1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		8.52	A2AAR bioactivity dataset
CHEMBL604535_603192	COc1ccc(Cl)cc1Nc2nc(N)nc(n2)c3oc4ccccc4c3C		7.5	A2AAR bioactivity dataset
LUF6123	Cc1cccc(c1)c2cc(nc(N)c2C#N)c3occc3		6.85387196432176	A2AAR bioactivity dataset
CHEMBL595144_591824	CCc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ncccc3C		6.97	A2AAR bioactivity dataset
CHEMBL3100163_1610949	Cc1cc(C)n(n1)c2nc(NCC(F)(F)F)cc(n2)n3cccn3		7.28	A2AAR bioactivity dataset
CHEMBL595131_591801	COc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ccccn3		7.55	A2AAR bioactivity dataset
LUF6046	CC(C)C(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3		7.45222529461218	A2AAR bioactivity dataset
CHEMBL402606_427097	Nc1nc(c2cnn(Cc3ccccc3F)c2n1)n4ccnn4		7.15	A2AAR bioactivity dataset
CHEMBL609304_591770	Nc1nc(cc(n1)c2cccc(c2)C#N)C(=O)NCc3ccccn3		6.89	A2AAR bioactivity dataset
LUF5976	Nc1nc(cc(c2ccccc2)c1C#N)c3ccccc3		6.89962945488244	A2AAR bioactivity dataset
CHEMBL424827_325102	Nc1nc(c2occc2)c3ncn(Cc4ccc(cc4)C(F)(F)F)c3n1		7.955	A2AAR bioactivity dataset
CHEMBL448781_368952	Nc1nc(cc(c2ccc(Cl)c(Cl)c2)c1C#N)c3cccnc3		6.68	A2AAR bioactivity dataset
CHEMBL197682_329555	Cc1cc2c(nc(n2C)n3nccn3)c(N)n1		6.92	A2AAR bioactivity dataset
CHEMBL1081038_613180	Fc1ccc(cc1)c2nc(NC(=O)C3CC3)ccc2c4ccncc4		7.41	A2AAR bioactivity dataset
CHEMBL3694776_2028023	CN(C)c1nc(nc(N)c1Br)n2cccn2		7.38	A2AAR bioactivity dataset
CHEMBL2391831_1565407	O=C(Nc1nc(c2ccccc2)c(s1)C(=O)c3ccccn3)c4occc4		7.13	A2AAR bioactivity dataset
CHEMBL3694777_2028024	COC[C@H]1CCCN1c2nc(nc(N)c2Br)n3cccn3		7.85	A2AAR bioactivity dataset
CHEMBL595863_591918	COc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C		6.81	A2AAR bioactivity dataset
CHEMBL1672623_1070025	Fc1ccccc1c2nc(NC(=O)C3CC3)cnc2c4ccncc4		7.29	A2AAR bioactivity dataset
CHEMBL1221507_687934	CCn1nnc(n1)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4		6.66	A2AAR bioactivity dataset
CHEMBL595405_591724	Cc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3		7.31	A2AAR bioactivity dataset
LUF6088	Nc1nc(cc(c2ccc(Cl)c(Cl)c2)c1C#N)c3occc3		6.71444269099223	A2AAR bioactivity dataset
LUF7569	O[C@@H]1CC[C@H](CC1)Nc2ncc(c3ccnc(c3)C4CC4)c(n2)c5ccccc5		7.18708664335714	A2AAR bioactivity dataset
CHEMBL3677922_2010998	Nc1nc(c2cnc3ccc(F)cn23)c4ccc(cc4n1)C(=O)N5CCCCCC5		7.08	A2AAR bioactivity dataset
CHEMBL3694771_2028018	Nc1nc(nc(NC2CCCC2)c1Br)n3cccn3		8.22	A2AAR bioactivity dataset
CHEMBL2165807_1429248	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cccnc5)cc4c3n1		9.52	A2AAR bioactivity dataset
CHEMBL1760892_1138169	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)C3CCN(CC3)C(=O)c4cccc(c4)C(F)(F)F)sc12		6.64	A2AAR bioactivity dataset
CHEMBL480443_473840	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3nccs3		7.7	A2AAR bioactivity dataset
CHEMBL2105747_1378017	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13		8.3	A2AAR bioactivity dataset
CHEMBL456069_496796	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3nccs3		7.82	A2AAR bioactivity dataset
CHEMBL3765062_2068976	Nc1nc(C(=O)NCc2cccc3cc[nH]c23)c4cccc(F)c4n1		8.09	A2AAR bioactivity dataset
CHEMBL1760899_1138176	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)N3CCC(O)(CC3)c4cccc(c4)C(F)(F)F)sc12		6.68	A2AAR bioactivity dataset
CHEMBL481817_473912	COC[C@H]1CCCN1c2cc(NC(=O)NC(C)C)nc(n2)n3nc(C)cc3C		7.37	A2AAR bioactivity dataset
CHEMBL3763647_2068984	CCCCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12		6.61	A2AAR bioactivity dataset
CHEMBL1671924_1068948	Cc1cnc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)s1		6.92	A2AAR bioactivity dataset
CHEMBL445755_473914	CCN(CC)c1cc(NC(=O)C)nc(n1)n2nc(C)cc2C		7.04	A2AAR bioactivity dataset
CHEMBL3764397_2068974	Nc1nc(C(=O)NCc2cccc3[nH]cnc23)c4cccc(F)c4n1		7.6	A2AAR bioactivity dataset
CHEMBL594735_595530	Cn1c(Cc2cccs2)nc3N(Cc4occc4)C(=O)N(CC=C)C(=O)c13		6.51	A2AAR bioactivity dataset
CHEMBL3098224_1608990	COC[C@H]1CCCN1c2cc(NCC(F)(F)F)nc(n2)n3nc(C)cc3C		7.62	A2AAR bioactivity dataset
CHEMBL3764598_2068989	COCCOc1ccc(cc1)N2CCN(CC2)C(=O)c3cnc4c(CNC(=O)c5nc(N)nc6c(F)cccc56)cccc4c3		8.32	A2AAR bioactivity dataset
CHEMBL1171524_647560	COc1ccc(N(CCCO)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		7.54	A2AAR bioactivity dataset
CHEMBL486950_516456	COc1cccc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		9.02	A2AAR bioactivity dataset
CHEMBL3763871_2068986	CN(CCCc1ccccn1)C(=O)c2cnc3c(CNC(=O)c4nc(N)nc5c(F)cccc45)cccc3c2		7.92	A2AAR bioactivity dataset
CHEMBL1671925_1068949	Cc1nc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)sc1C		6.66	A2AAR bioactivity dataset
CHEMBL601413_602123	Nc1c(sc2nc3CCCC(=O)c3cc12)C(=O)Nc4ccccc4F		6.52	A2AAR bioactivity dataset
CHEMBL482213_473844	COC[C@H]1CCCN1c2cc(N)nc(n2)n3nc(C)cc3C		6.58	A2AAR bioactivity dataset
CHEMBL457573_496743	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@@H]3COc4ccccn4		7.4	A2AAR bioactivity dataset
CHEMBL604075_595485	CN1C(=O)N(Cc2occc2)c3nc(Cc4occc4)n(C)c3C1=O		6.83	A2AAR bioactivity dataset
CHEMBL515218_496667	COCC[C@@H]1CCCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		6.56	A2AAR bioactivity dataset
CHEMBL199399_336686	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3		7.25	A2AAR bioactivity dataset
CHEMBL3764687_2068975	CCn1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12		8.51	A2AAR bioactivity dataset
CHEMBL201281_336715	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3		7.92	A2AAR bioactivity dataset
CHEMBL1762638_1139933	NC1=Nc2c(cnn2C=C)C3=NN(CC4CC4)C(=O)N13		7.56	A2AAR bioactivity dataset
CHEMBL384139_361716	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@@H](CO)CC3		6.5	A2AAR bioactivity dataset
CHEMBL387440_361742	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@H](CC3)C(=O)NCCN(C)C		6.78	A2AAR bioactivity dataset
CHEMBL217541_361669	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCCN(C)C		6.88	A2AAR bioactivity dataset
CHEMBL27043_35946	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)N)cc3		6.77	A2AAR bioactivity dataset
CHEMBL183_365442	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)C3CCCC3		6.65	A2AAR bioactivity dataset
CHEMBL16677_18821	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3		8.65	A2AAR bioactivity dataset
CHEMBL275605_18809	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)NCc4ccccc4)cc3		7.7	A2AAR bioactivity dataset
CHEMBL16929_18646	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3		7.78	A2AAR bioactivity dataset
CHEMBL275427_18639	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3		6.72	A2AAR bioactivity dataset
CHEMBL2313297_1512352	CN1C(=O)N(C)c2cc(\C=C\c3ccc(Cl)cc3)n(C)c2C1=O		6.59	A2AAR bioactivity dataset
CHEMBL2313277_1512332	CN1C(=O)N(C)c2cc(\C=C\c3ccc(cc3)C(=O)C)n(C)c2C1=O		7.03	A2AAR bioactivity dataset
CHEMBL480444_473843	COC[C@H]1CCCN1c2cc(NC(=O)OC)nc(n2)n3nc(C)cc3C		7.72	A2AAR bioactivity dataset
CHEMBL3763434_2068973	Nc1nc(C(=O)NCc2cccc3NCCOc23)c4cccc(F)c4n1		7.67	A2AAR bioactivity dataset
CHEMBL3763969_2068988	Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)N4CCCc5ccccc45)c6cccc(F)c6n1		8.36	A2AAR bioactivity dataset
CHEMBL3763972_2068972	Nc1nc(C(=O)NCc2cccc3OCCOc23)c4cccc(F)c4n1		7.7	A2AAR bioactivity dataset
CHEMBL3764613_2068723	Nc1nc(C(=O)NCc2ccccc2)c3cccc(F)c3n1		7.81	A2AAR bioactivity dataset
CHEMBL3098225_1608991	COC[C@H]1CCCN1c2cc(Nc3ccccn3)nc(n2)n4nc(C)cc4C		7.35	A2AAR bioactivity dataset
CHEMBL3764812_2068983	CCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12		7.14	A2AAR bioactivity dataset
CHEMBL3764006_2068715	CS(=O)(=O)c1cccc2c(nc(N)nc12)C(=O)NCc3cccc4cccnc34		7.07	A2AAR bioactivity dataset
CHEMBL3763514_2068990	Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)N4CCN(CC4)c5ccccn5)c6cccc(F)c6n1		8.57	A2AAR bioactivity dataset
CHEMBL201749_336716	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(C)(C)C)cc3		7.1	A2AAR bioactivity dataset
CHEMBL424671_337214	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccn4)cc3		6.51	A2AAR bioactivity dataset
CHEMBL449133_513574	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC)cc3		6.7	A2AAR bioactivity dataset
CHEMBL456125_512447	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3		7	A2AAR bioactivity dataset
CHEMBL260976_430133	CCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3		6.86	A2AAR bioactivity dataset
CHEMBL595658_595567	CCCN1C(=O)N(Cc2occc2)c3nc(Cc4cccs4)n(C)c3C1=O		6.62	A2AAR bioactivity dataset
CHEMBL594734_595529	CCCN1C(=O)N(Cc2occc2)c3nc(Cc4occc4)n(C)c3C1=O		6.51	A2AAR bioactivity dataset
CHEMBL455998_513572	CCCN1C(=O)N(CCC)c2cc(c3ccc(O)cc3)n(O)c2C1=O		6.99	A2AAR bioactivity dataset
CHEMBL265212_430029	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3		6.58	A2AAR bioactivity dataset
CHEMBL512276_479555	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccc(F)cc4)cc3		6.93	A2AAR bioactivity dataset
CHEMBL201293_336808	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(cc3)N(CC(=O)Nc4ccc(Br)cc4)C=O		7.45	A2AAR bioactivity dataset
CHEMBL201042_336678	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)S(=O)(=O)c5ccccc5)cc3		6.55	A2AAR bioactivity dataset
CHEMBL377485_336676	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(OCc5ccccc5)cc4)cc3		7.73	A2AAR bioactivity dataset
CHEMBL203359_336763	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4Cl)cc3		6.58	A2AAR bioactivity dataset
CHEMBL466453_479618	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4cc[nH]n4)cc3		8	A2AAR bioactivity dataset
CHEMBL200105_336892	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(CCN)cc4)cc3		6.78	A2AAR bioactivity dataset
CHEMBL466021_479497	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccccc4)cc3		7.54	A2AAR bioactivity dataset
CHEMBL210585_352455	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)NCCc4ccccc4		7.49	A2AAR bioactivity dataset
CHEMBL199583_336691	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)c5ccccc5)cc3		7.16	A2AAR bioactivity dataset
CHEMBL258686_430164	CCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3		6.9	A2AAR bioactivity dataset
CHEMBL322250_186120	CCCN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O		6.92	A2AAR bioactivity dataset
CHEMBL201128_336732	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)(C)C(=O)Nc4ccc(F)cc4)cc3		7.77	A2AAR bioactivity dataset
CHEMBL201006_336819	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)NCc4ccc(F)cc4)cc3		7.31	A2AAR bioactivity dataset
CHEMBL201054_336711	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3		7.49	A2AAR bioactivity dataset
CHEMBL467271_479558	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4cnccn4)cc3		7.45	A2AAR bioactivity dataset
CHEMBL457880_513505	CCCN1C(=O)N(CCC)c2cc(c3ccc(N)cc3)n(O)c2C1=O		6.62	A2AAR bioactivity dataset
CHEMBL454700_513655	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3occc3		6.98	A2AAR bioactivity dataset
CHEMBL201157_336731	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)(C)C(=O)Nc4ccccc4)cc3		7.27	A2AAR bioactivity dataset
CHEMBL201679_336700	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4cccc(F)c4)cc3		6.61	A2AAR bioactivity dataset
CHEMBL201028_336860	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)C(=O)NCc4ccc(Cl)cc4)cc3		7.33	A2AAR bioactivity dataset
CHEMBL381540_336762	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(CC#N)cc4)cc3		7.4	A2AAR bioactivity dataset
CHEMBL201595_336868	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(C)cn4)cc3		6.56	A2AAR bioactivity dataset
CHEMBL251869_422416	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3		6.64	A2AAR bioactivity dataset
CHEMBL564680_558220	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3cccs3		6.66	A2AAR bioactivity dataset
CHEMBL199898_336789	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)OCC)cc3		7	A2AAR bioactivity dataset
CHEMBL261526_430406	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4cccnc4		6.51	A2AAR bioactivity dataset
CHEMBL199446_336698	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3		7.19	A2AAR bioactivity dataset
CHEMBL3093320_1607699	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCc4cccs4)CCCn23		6.5	A2AAR bioactivity dataset
CHEMBL383321_336718	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4O)cc3		7.49	A2AAR bioactivity dataset
CHEMBL411452_429978	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5cccc(c5)C(F)(F)F)c4		6.57	A2AAR bioactivity dataset
CHEMBL259300_430051	CN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5cccc(F)c5)c4		7.14	A2AAR bioactivity dataset
CHEMBL412747_430032	CN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5cccc(c5)C(F)(F)F)c4		6.51	A2AAR bioactivity dataset
CHEMBL427911_430104	CCCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3		6.66	A2AAR bioactivity dataset
CHEMBL271753_439457	CCCOc1cc(NC(=O)CC)nc(SCCC)n1		7.15	A2AAR bioactivity dataset
CHEMBL515344_496666	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@H]3CO		7.59	A2AAR bioactivity dataset
CHEMBL201554_336741	COCCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)Nc4ccccc4)cc3		6.92	A2AAR bioactivity dataset
CHEMBL202828_336966	CC(NC(=O)COc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2)c4ccccc4		6.61	A2AAR bioactivity dataset
CHEMBL455986_513504	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(N)cc3		6.79	A2AAR bioactivity dataset
CHEMBL507754_513653	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)C		7.55	A2AAR bioactivity dataset
CHEMBL201008_336675	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(CS(=O)(=O)N5CCCC5)cc4)cc3		7.28	A2AAR bioactivity dataset
CHEMBL199280_336986	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)C4=C(NC(=O)O)N(C)C(=O)N(C)C4=O)cc3		7.1	A2AAR bioactivity dataset
CHEMBL466828_479689	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)N4CCN(CC4)c5ccc(F)cc5)cc3		7.3	A2AAR bioactivity dataset
CHEMBL382663_336954	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3cccc(OCC(=O)Nc4ccc(Br)cc4)c3		7.17	A2AAR bioactivity dataset
CHEMBL381214_336793	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)[N+](=O)[O-])cc3		7.09	A2AAR bioactivity dataset
CHEMBL466035_479617	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccon4)cc3		7.66	A2AAR bioactivity dataset
CHEMBL370205_337090	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)n4ccc(N)n4)cc3		7.58	A2AAR bioactivity dataset
CHEMBL3091482_1607700	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)C4CCC4		6.64	A2AAR bioactivity dataset
CHEMBL3093321_1607701	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)C4CCCCC4		6.51	A2AAR bioactivity dataset
CHEMBL260763_430130	CCCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3		6.61	A2AAR bioactivity dataset
CHEMBL408936_430008	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5ccccc5)c4		6.74	A2AAR bioactivity dataset
CHEMBL370588_336692	CC(Oc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2)C(=O)Nc4ccc(Br)cc4		7.57	A2AAR bioactivity dataset
CHEMBL259524_430055	CN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5ccccc5)c4		6.83	A2AAR bioactivity dataset
CHEMBL370629_336685	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(CC(=O)O)cc4)cc3		6.65	A2AAR bioactivity dataset
CHEMBL200112_337119	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)O)cc3		6.91	A2AAR bioactivity dataset
CHEMBL430050_430010	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cn[nH]c4		6.63	A2AAR bioactivity dataset
CHEMBL199611_336786	CC(Oc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2)C(=O)Nc4ccccc4		7.32	A2AAR bioactivity dataset
CHEMBL560967_558221	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc[nH]3		6.68	A2AAR bioactivity dataset
CHEMBL201796_336960	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)NCc4occc4)cc3		6.5	A2AAR bioactivity dataset
CHEMBL198294_336687	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C5=NC(C)(C)CO5)cc3		7.04	A2AAR bioactivity dataset
CHEMBL258979_430727	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5c(Cl)cncc5Cl)cc3		7.13	A2AAR bioactivity dataset
CHEMBL199722_336695	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(CC(=O)OCC)cc4)cc3		6.62	A2AAR bioactivity dataset
CHEMBL457418_513576	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(OC)cc3		6.83	A2AAR bioactivity dataset
CHEMBL210212_349726	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(F)c(F)c4)c3		6.55	A2AAR bioactivity dataset
CHEMBL378652_349698	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4Cl)c3		7.31	A2AAR bioactivity dataset
CHEMBL210938_349699	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(Cl)c4)c3		7.1	A2AAR bioactivity dataset
CHEMBL210649_349358	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4F)c3		7.22	A2AAR bioactivity dataset
CHEMBL378570_349510	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(C)c4)c3		7.18	A2AAR bioactivity dataset
CHEMBL209174_349410	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(Cl)ccc4Cl)c3		7.16	A2AAR bioactivity dataset
CHEMBL207434_349136	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(cc4)C(F)(F)F)c3		6.82	A2AAR bioactivity dataset
CHEMBL199327_336781	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3		7.13	A2AAR bioactivity dataset
CHEMBL201407_336982	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)c4ccc(I)cc4)cn3		7.96	A2AAR bioactivity dataset
CHEMBL361826_302651	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccccc5OC)cc3		6.585	A2AAR bioactivity dataset
CHEMBL559990_558733	CCCOc1cncc2[nH]c3C(=O)N(CCC)C(=O)N(CCC)c3c12		6.79	A2AAR bioactivity dataset
CHEMBL210319_349212	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(CCCc4ccccc4)c3		6.66	A2AAR bioactivity dataset
CHEMBL27508_35757	CCCN1C(=O)N(CCC)c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2C1=O		7.15	A2AAR bioactivity dataset
CHEMBL2311150_1510561	[11CH3]n1c(\C=C\c2ccc(OC)c(OC)c2)nc3N(CCC)C(=O)N(CCC)C(=O)c13		9	A2AAR bioactivity dataset
CHEMBL425395_336764	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3		7.35	A2AAR bioactivity dataset
CHEMBL201895_337089	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)NCc4ccncc4)cc3		6.52	A2AAR bioactivity dataset
CHEMBL202358_336777	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3		7.7	A2AAR bioactivity dataset
CHEMBL379688_336861	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(OC)nc4)cc3		6.97	A2AAR bioactivity dataset
CHEMBL210683_349382	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(OC)cc4)c3		7.22	A2AAR bioactivity dataset
CHEMBL17002_18562	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)C)cc3		6.95	A2AAR bioactivity dataset
CHEMBL210150_349103	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(OC)c4)c3		7.16	A2AAR bioactivity dataset
CHEMBL201159_336705	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cc(OCC(=O)c4ccc(Br)cc4)nn3C		7.6	A2AAR bioactivity dataset
CHEMBL426656_336699	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cc(OCC(=O)c4ccc(F)cc4)nn3C		7.9	A2AAR bioactivity dataset
CHEMBL380219_349102	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4OC)c3		6.85	A2AAR bioactivity dataset
CHEMBL199802_336903	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cc(OCC(=O)c4ccc(cc4)C(=O)C)nn3C		7.06	A2AAR bioactivity dataset
CHEMBL380176_349622	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cn[nH]c3		6.64	A2AAR bioactivity dataset
CHEMBL201692_336735	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cc(OCC(=O)c4ccc(C)cc4)nn3C		7.72	A2AAR bioactivity dataset
CHEMBL273094_442361	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3		8.07428571428571	A2AAR bioactivity dataset
CHEMBL383319_336932	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cc(OCC(=O)c4ccc(cc4)C(=O)OCC)nn3C		7.49	A2AAR bioactivity dataset
CHEMBL378383_336804	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cc(OCC(=O)c4ccc(F)cc4)n(C)n3		6.73	A2AAR bioactivity dataset
CHEMBL201789_336840	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cc(OCC(=O)c4ccc(Br)cc4)n(C)n3		7.03	A2AAR bioactivity dataset
CHEMBL380284_349327	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(Cl)cc4)c3		7.06	A2AAR bioactivity dataset
CHEMBL201022_337044	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)c4ccc(I)cc4)cc3		8.67	A2AAR bioactivity dataset
CHEMBL379474_349287	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(F)cc4)c3		6.92	A2AAR bioactivity dataset
CHEMBL210747_349243	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4C)c3		7.29	A2AAR bioactivity dataset
CHEMBL207524_349068	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(C)cc4)c3		7.1	A2AAR bioactivity dataset
CHEMBL560624_559916	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3		7.06	A2AAR bioactivity dataset
CHEMBL203037_336929	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(OC)nc4)cc3		6.88	A2AAR bioactivity dataset
CHEMBL200967_336799	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(NC(=O)C)cc4)cc3		7.2	A2AAR bioactivity dataset
CHEMBL202665_336754	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3		6.65	A2AAR bioactivity dataset
CHEMBL254725_422410	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3		6.54	A2AAR bioactivity dataset
CHEMBL380481_336749	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)Nc4ccccc4)cc3		6.71	A2AAR bioactivity dataset
CHEMBL203088_336719	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3		6.77	A2AAR bioactivity dataset
CHEMBL199326_336780	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3		7.39	A2AAR bioactivity dataset
CHEMBL201791_336757	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)N)cc3		7.62	A2AAR bioactivity dataset
CHEMBL201321_336740	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3		6.9	A2AAR bioactivity dataset
CHEMBL203148_336734	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3		7.05	A2AAR bioactivity dataset
CHEMBL199834_336782	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)C)cc3		7.07	A2AAR bioactivity dataset
CHEMBL380847_336714	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)C(=O)Nc4ccc(F)cc4)cc3		7.23	A2AAR bioactivity dataset
CHEMBL202359_336778	CCCN1C(=O)N(CCC)c2c(Br)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3		7.7	A2AAR bioactivity dataset
CHEMBL197605_336910	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)NCc4ccccc4)cc3		7.22	A2AAR bioactivity dataset
CHEMBL560623_559915	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NC4CCCC4)cc3		7.02	A2AAR bioactivity dataset
CHEMBL202766_336737	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)C(=O)Nc4ccccc4)cc3		6.98	A2AAR bioactivity dataset
CHEMBL201773_336709	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)NCc4ccccc4)cc3		7.05	A2AAR bioactivity dataset
CHEMBL381091_336730	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(CC)C(=O)Nc4ccc(F)cc4)cc3		7.72	A2AAR bioactivity dataset
CHEMBL201493_336761	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(CC)C(=O)Nc4ccc(Br)cc4)cc3		7.5	A2AAR bioactivity dataset
CHEMBL413079_230600	COc1cccc(\C=C\c2nc3N(CCCO)C(=O)N(CC#C)C(=O)c3n2C)c1		8.165	A2AAR bioactivity dataset
CHEMBL210271_349423	CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3		6.92	A2AAR bioactivity dataset
CHEMBL201594_336867	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4cc(OC)nc(OC)n4)cc3		7.05	A2AAR bioactivity dataset
CHEMBL202767_336738	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)C(=O)Nc4ccc(OC)cc4)cc3		7.41	A2AAR bioactivity dataset
CHEMBL198338_336755	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(CC)C(=O)Nc4ccccc4)cc3		7.59	A2AAR bioactivity dataset
CHEMBL551904_563408	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3		7.25	A2AAR bioactivity dataset
CHEMBL563425_567008	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3		7.01	A2AAR bioactivity dataset
CHEMBL201145_336772	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3		7.51	A2AAR bioactivity dataset
CHEMBL381522_336733	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3		6.8	A2AAR bioactivity dataset
CHEMBL203030_336756	CCCN1C(=O)N(CCC)c2c(Br)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3		7.37	A2AAR bioactivity dataset
CHEMBL208110_349288	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4C(F)(F)F)c3		6.64	A2AAR bioactivity dataset
CHEMBL381538_336704	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3		6.95	A2AAR bioactivity dataset
CHEMBL382764_336688	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3		7.5	A2AAR bioactivity dataset
CHEMBL201127_336725	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3		7.18	A2AAR bioactivity dataset
CHEMBL426504_349104	CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(F)c4)c3		6.54	A2AAR bioactivity dataset
CHEMBL201239_336838	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3		6.97	A2AAR bioactivity dataset
CHEMBL458224_496613	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		8.075	A2AAR bioactivity dataset
CHEMBL2312988_1512040	CCCOc1ccc(\C=C\c2cc3N(C)C(=O)N(C)C(=O)c3n2C)cc1		6.51	A2AAR bioactivity dataset
CHEMBL510409_513506	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(N)cc3		6.78	A2AAR bioactivity dataset
CHEMBL516154_513433	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccccc3		7.3	A2AAR bioactivity dataset
CHEMBL326319_185479	O=C1N(CC#C)C(=O)c2c(nc3ccccn23)N1Cc4ccccc4		7.02	A2AAR bioactivity dataset
CHEMBL260433_431217	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)C(=O)OCc5ccccc5)cc3		6.82	A2AAR bioactivity dataset
CHEMBL199884_336783	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)NC4CCc5ccccc45)cc3		6.67	A2AAR bioactivity dataset
CHEMBL456073_496538	CC1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		7.55	A2AAR bioactivity dataset
CHEMBL456051_496609	CCCC1CCN(C1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		7.59	A2AAR bioactivity dataset
CHEMBL515992_496534	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCCC3=O		7.92	A2AAR bioactivity dataset
CHEMBL603878_603916	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4cccs4)n(C)c3C1=O		6.91	A2AAR bioactivity dataset
CHEMBL457578_496533	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCCCC3		7.11	A2AAR bioactivity dataset
CHEMBL519952_473915	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCCC3		6.96	A2AAR bioactivity dataset
CHEMBL1671929_1068953	COc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc2nccs2		7.3	A2AAR bioactivity dataset
CHEMBL606753_595524	CCN1C(=O)N(Cc2occc2)c3nc(Cc4cccs4)n(C)c3C1=O		7.08	A2AAR bioactivity dataset
CHEMBL594271_595523	CCN1C(=O)N(Cc2occc2)c3nc(Cc4occc4)n(C)c3C1=O		6.98	A2AAR bioactivity dataset
CHEMBL455999_513573	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(O)cc3		6.93	A2AAR bioactivity dataset
CHEMBL597559_603917	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4occc4)n(C)c3C1=O		6.66	A2AAR bioactivity dataset
CHEMBL431770_122252	CCN1C(=O)N(CC)c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2C1=O		7.50285714285714	A2AAR bioactivity dataset
CHEMBL203413_336703	CCN1C(=O)N(CC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3		6.73	A2AAR bioactivity dataset
CHEMBL199330_336992	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3cccc(OCC(=O)Nc4ccccc4)c3		6.69	A2AAR bioactivity dataset
CHEMBL112923_185409	O=C1N(CC2CC2)C(=O)c3c(nc4ccccn34)N1Cc5ccccc5		6.62	A2AAR bioactivity dataset
CHEMBL201026_337207	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)C4=C(NC(=O)O)NC(=O)N(C)C4=O)cc3		7.8	A2AAR bioactivity dataset
CHEMBL378815_336826	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4nncs4)cc3		7.79	A2AAR bioactivity dataset
CHEMBL469488_473911	CCC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@@H]3COC		8.23	A2AAR bioactivity dataset
CHEMBL199688_336901	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)NCc4ccccc4)cc3		6.74	A2AAR bioactivity dataset
CHEMBL260221_431020	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(cc5)C(F)(F)F)cc3		6.76	A2AAR bioactivity dataset
CHEMBL199485_336784	COc1cc(OCC(=O)Nc2ccc(F)cc2)ccc1c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		7.02	A2AAR bioactivity dataset
CHEMBL452454_479620	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)N4CCN(CC4)c5cccc(Cl)c5)cc3		7.55	A2AAR bioactivity dataset
CHEMBL458232_496668	COC[C@@H]1CCC(C)N1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		7.33	A2AAR bioactivity dataset
CHEMBL455985_513503	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(C)cc3		7.05	A2AAR bioactivity dataset
CHEMBL457881_513507	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(O)cc3		7.32	A2AAR bioactivity dataset
CHEMBL259342_430165	CCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		6.63	A2AAR bioactivity dataset
CHEMBL482011_473913	COC[C@H]1CCCN1c2cc(NC(=O)CC(C)C)nc(n2)n3nc(C)cc3C		7.3	A2AAR bioactivity dataset
CHEMBL382135_336724	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3		7.34	A2AAR bioactivity dataset
CHEMBL516168_496612	COCC1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		8.05	A2AAR bioactivity dataset
CHEMBL457014_513652	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(cc3)[N+](=O)[O-]		6.84	A2AAR bioactivity dataset
CHEMBL407179_431216	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)(C)C(=O)N4CCN(CC4)c5ccccc5)cc3		6.58	A2AAR bioactivity dataset
CHEMBL261792_431256	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)C(=O)Oc5ccccc5)cc3		6.81	A2AAR bioactivity dataset
CHEMBL597560_603918	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4c(F)cccc4F)n(C)c3C1=O		6.75	A2AAR bioactivity dataset
CHEMBL2153629_1424319	CN1C(=O)N(C)c2nc3N(CCn3c2C1=O)C4CCCCCCC4		6.51	A2AAR bioactivity dataset
CHEMBL260051_431049	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5cccc(Cl)c5)cc3		6.94	A2AAR bioactivity dataset
CHEMBL259870_430841	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5Cl)cc3		7.42	A2AAR bioactivity dataset
CHEMBL411275_430980	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5Cl)cc3		6.65	A2AAR bioactivity dataset
CHEMBL2313284_1512339	CN1C(=O)N(C)c2nc(\C=C\c3ccc(Cl)cc3)n(C)c2C1=O		6.85	A2AAR bioactivity dataset
CHEMBL519554_516894	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cc(C)ccc3C		7.72	A2AAR bioactivity dataset
CHEMBL199354_336883	COc1cc(ccc1OCC(=O)Nc2ccccc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		6.52	A2AAR bioactivity dataset
CHEMBL199862_337008	O=C(COc1ccc(cc1)c2cc3N(CC4CC4)C(=O)N(CC5CC5)C(=O)c3[nH]2)Nc6ccccc6		7.81	A2AAR bioactivity dataset
CHEMBL259871_430842	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)C(=O)N4CCN(CC4)c5ccccc5)cc3		6.62	A2AAR bioactivity dataset
CHEMBL259057_430983	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5)cc3		6.79	A2AAR bioactivity dataset
CHEMBL259581_431017	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5)cc3		6.5	A2AAR bioactivity dataset
CHEMBL412293_430725	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)C(=O)N4CCc5ccccc5C4)cc3		6.8	A2AAR bioactivity dataset
CHEMBL3121731_1621055	CN1C(=O)N(C)c2nc(Cc3ccc(OCCCn4ccnc4)cc3)[nH]c2C1=O		8.5	A2AAR bioactivity dataset
CHEMBL491318_457924	CCNc1ncc2N(Cc3c(F)cccc3F)C(=O)N(c4cccc(OC)c4)c2n1		7.51	A2AAR bioactivity dataset
CHEMBL26138_36540	CN1C(=O)N(C)c2nc(\C=C\c3cccc(Cl)c3)n(C)c2C1=O		7.055	A2AAR bioactivity dataset
CHEMBL486338_516815	COc1ccc(cc1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		7.77	A2AAR bioactivity dataset
CHEMBL487569_516531	COc1cc(OC)cc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		9.71	A2AAR bioactivity dataset
CHEMBL593217_595510	CCN1C(=O)N(Cc2occc2)c3nc(Cc4ccccc4)n(C)c3C1=O		7.05	A2AAR bioactivity dataset
CHEMBL2311151_1510562	[11CH3]n1c(\C=C\c2cccc(Cl)c2)nc3N(C)C(=O)N(C)C(=O)c13		7.27	A2AAR bioactivity dataset
CHEMBL511118_517132	CN1CC[C@H](C1)OCc2cccc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		7.17	A2AAR bioactivity dataset
CHEMBL470355_517133	CN1CC[C@@H](C1)OCc2cccc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		7.14	A2AAR bioactivity dataset
CHEMBL455848_496745	COC[C@H]1C[C@@H](CN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C)OC		8.13	A2AAR bioactivity dataset
CHEMBL521223_516846	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCC(O)CC4		8.72	A2AAR bioactivity dataset
CHEMBL508786_496747	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3oc(C)cc3		8.57	A2AAR bioactivity dataset
CHEMBL455849_496746	COC[C@H]1C[C@H](CN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C)OC		7.64	A2AAR bioactivity dataset
CHEMBL515190_496610	COC(=O)[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		6.69	A2AAR bioactivity dataset
CHEMBL521081_473839	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3oc(C)cc3		6.92	A2AAR bioactivity dataset
CHEMBL81616_127630	CC(=O)NCCNc1[nH]c(nc2nc(C)c(C)c12)c3ccccc3		7.64	A2AAR bioactivity dataset
CHEMBL3093331_1607711	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)c4cccc(Br)c4		6.55	A2AAR bioactivity dataset
CHEMBL1170583_648186	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCN(C)CC4)sc12		7.05	A2AAR bioactivity dataset
CHEMBL429850_424898	COc1ccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c(CN(C)C)c1		9.05	A2AAR bioactivity dataset
CHEMBL260490_430195	CCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3		6.64	A2AAR bioactivity dataset
LUF6083	Nc1nc(cc(c2ccc3OCOc3c2)c1C#N)c4occc4		7.59859945921846	A2AAR bioactivity dataset
LUF6058	O=C(Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccc4OCOc4c3)C5CCCC5		7.5654310959658	A2AAR bioactivity dataset
CHEMBL469119_479343	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccc(F)cc4)cc3		7.14	A2AAR bioactivity dataset
CHEMBL402781_424899	COc1cccc(CN(C)C)c1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C		8.24	A2AAR bioactivity dataset
CHEMBL253317_424903	COc1cc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)ccc1CN(C)C		9.52	A2AAR bioactivity dataset
CHEMBL3121725_1621049	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCCCl)cc3		10.35	A2AAR bioactivity dataset
CHEMBL255951_436300	Cc1oc(cc1)c2nc(NC(=O)Cc3ccc(CN4CCOCC4)cc3)cc(n2)n5nc(C)cc5C		9.1	A2AAR bioactivity dataset
CHEMBL256331_424891	CN(C)Cc1cc(F)cc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1		9.3	A2AAR bioactivity dataset
CHEMBL255739_436302	CN(C)Cc1ccc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc1		9.7	A2AAR bioactivity dataset
CHEMBL513681_479429	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccsc4)cc3		7.98	A2AAR bioactivity dataset
CHEMBL256548_424897	CN(C)Cc1cc(C)ccc1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C		9	A2AAR bioactivity dataset
CHEMBL408266_430196	CCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3		7.14	A2AAR bioactivity dataset
CHEMBL2165805_1429246	C[C@@H]1CCC(C)N1Cc2ccc3C(=O)c4c(nc(N)nc4c3c2)c5ccccc5		7.88	A2AAR bioactivity dataset
CHEMBL256547_424896	CN(C)Cc1ccccc1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C		9	A2AAR bioactivity dataset
CHEMBL201580_336811	COc1cc(OCC(=O)NCc2ccc(Cl)cc2)ccc1c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		6.73	A2AAR bioactivity dataset
CHEMBL201323_337042	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)NCc4ccc(F)cc4)cc3		7.36	A2AAR bioactivity dataset
CHEMBL203305_337041	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3		7.69	A2AAR bioactivity dataset
CHEMBL201496_336726	CCN1C(=O)N(CC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3		6.92	A2AAR bioactivity dataset
LUF6005	Nc1nc(cc(c2ccccc2)c1C#N)c3ccc4OCOc4c3		6.55595520408192	A2AAR bioactivity dataset
CHEMBL550638_561751	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3		6.69	A2AAR bioactivity dataset
CHEMBL3121722_1621046	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCC4CCNCC4)cc3		9.54	A2AAR bioactivity dataset
CHEMBL514399_518684	O=C(Nc1nc(nc2c1nnn2Cc3ccccc3)c4ccccc4)C5CCC5		6.92	A2AAR bioactivity dataset
CHEMBL469760_517634	Nc1ccccc1C(=O)Nc2nc(nc3c2nnn3Cc4ccccc4)c5ccccc5		6.53	A2AAR bioactivity dataset
CHEMBL458346_518599	O=C(Nc1nc(nc2c1nnn2Cc3ccccc3)c4ccccc4)C5CC5		6.96	A2AAR bioactivity dataset
CHEMBL3222110_1728527	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4cccc(c4)C#N		7.19	A2AAR bioactivity dataset
CHEMBL3121727_1621051	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCCn4ccnc4)cc3		10.38	A2AAR bioactivity dataset
CHEMBL261722_430291	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3		6.7	A2AAR bioactivity dataset
CHEMBL482329_475518	CN(CCN1CCN(CC1)c2ccc(F)cc2F)c3cc4nc(nn4c(N)n3)c5cccc(c5)C#N		8.75	A2AAR bioactivity dataset
CHEMBL403846_424894	CN(C)CCc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1		9.3	A2AAR bioactivity dataset
CHEMBL258978_430726	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3		7.03	A2AAR bioactivity dataset
CHEMBL255860_424864	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(c3)C#N)cc(n2)c4nccs4		8.17	A2AAR bioactivity dataset
CHEMBL589251_597662	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCOCCOCCOCCOCCCCCCCCCCC=C)cc3		7	A2AAR bioactivity dataset
CHEMBL3217882_1724256	COc1cccc(c1)c2nc(N)c3cc(CN4CCCC(F)(F)C4)sc3n2		7.01	A2AAR bioactivity dataset
LUF6041	Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccc4OCOc4c3		8.2839966563652	A2AAR bioactivity dataset
CHEMBL2165806_1429247	Nc1nc(c2ccccc2)c3C(=O)c4ccc(CN5C6CCC5CC6)cc4c3n1		8.51	A2AAR bioactivity dataset
CHEMBL1172277_647416	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(=O)(=O)C)cc3)sc12		7.15	A2AAR bioactivity dataset
CHEMBL82197_127633	Cc1[nH]c2nc(nc(NCCN3CCNC3=O)c2c1C)c4ccccc4		6.67	A2AAR bioactivity dataset
CHEMBL199353_336882	COc1cc(ccc1OCC(=O)Nc2ccc(F)cc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		7.34	A2AAR bioactivity dataset
CHEMBL201243_336822	COc1cc(ccc1OCC(=O)Nc2ccc(Br)cc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		7.09	A2AAR bioactivity dataset
CHEMBL1800358_1161422	CN1CCN(CC1)C(=O)c2cccc(c2)c3nc(N)nc(n3)c4ccccc4O		8.995	A2AAR bioactivity dataset
CHEMBL3217865_1724239	Nc1nc(nc2sc(CN3CCSCC3)cc12)c4cccc(c4)C#N		7.29	A2AAR bioactivity dataset
CHEMBL3222109_1728526	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccc(c4)C#N		7.44	A2AAR bioactivity dataset
CHEMBL488152_523491	CCN(CC)CCOc1cccc(c1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2		7	A2AAR bioactivity dataset
CHEMBL520031_523489	COc1ccc(cc1OCCN2CCOCC2)c3nc4N(C)C(=O)N(C)C(=O)c4[nH]3		7	A2AAR bioactivity dataset
CHEMBL560905_556435	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccon4)cc3		6.67	A2AAR bioactivity dataset
CHEMBL565192_558141	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NN4CCc5ccccc5C4)cc3		6.64	A2AAR bioactivity dataset
CHEMBL506179_512448	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3		7.04	A2AAR bioactivity dataset
CHEMBL561364_558131	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)C)cc3		6.83	A2AAR bioactivity dataset
CHEMBL3121721_1621045	CCN(CC)CCOc1ccc(cc1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2		9.6	A2AAR bioactivity dataset
CHEMBL209230_352681	CCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)NCc4ccccc4		6.79	A2AAR bioactivity dataset
CHEMBL253252_422438	Fc1cccc(Cn2cc(cn2)c3nc4NC(=O)N(CC5CC5)C(=O)c4[nH]3)c1		7	A2AAR bioactivity dataset
CHEMBL3121728_1621052	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCCN4CCN(Cc5ccccc5Cl)CC4)cc3		9.92	A2AAR bioactivity dataset
CHEMBL486282_500629	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NC4CCN(Cc5ccccc5)CC4		7.03	A2AAR bioactivity dataset
CHEMBL488541_500556	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(CCc5ccccc5)CC4		6.57	A2AAR bioactivity dataset
CHEMBL486688_500260	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(c5)C(F)(F)F)CC4		6.51	A2AAR bioactivity dataset
CHEMBL486479_500258	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(cc5)C(F)(F)F)CC4		6.84	A2AAR bioactivity dataset
CHEMBL483487_500476	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(CC4)c5ccc(Cl)cc5		7.32	A2AAR bioactivity dataset
CHEMBL484900_500195	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4		6.56	A2AAR bioactivity dataset
CHEMBL483469_500070	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4		6.79	A2AAR bioactivity dataset
CHEMBL519390_500259	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(c5)C(F)(F)F)CC4		7.16	A2AAR bioactivity dataset
CHEMBL486478_500196	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(cc5)C(F)(F)F)CC4		7.64	A2AAR bioactivity dataset
CHEMBL484899_500194	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4		6.84	A2AAR bioactivity dataset
CHEMBL520297_500131	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4		7.04	A2AAR bioactivity dataset
CHEMBL483261_500069	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4		8.19	A2AAR bioactivity dataset
CHEMBL519813_500068	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccccc5)CC4		6.82	A2AAR bioactivity dataset
CHEMBL482648_500336	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4		6.63	A2AAR bioactivity dataset
CHEMBL486893_500404	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc6OCOc6c5)CC4		6.95	A2AAR bioactivity dataset
CHEMBL483065_500403	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc6OCOc6c5)CC4		6.99	A2AAR bioactivity dataset
CHEMBL3764945_2068720	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(c5cncnc5)c4n1		6.8	A2AAR bioactivity dataset
LUF6060	CCCC(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccc4OCOc4c3		7.67162039656126	A2AAR bioactivity dataset
CHEMBL3222105_1728522	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccc(Cl)c4		6.92	A2AAR bioactivity dataset
CHEMBL2380382_1559780	Clc1cccc(CN2CCN(CC2)C(=O)c3ccc(cc3)C(=O)NC4=Nc5ccccc5C(=O)S4)c1		7.23	A2AAR bioactivity dataset
CHEMBL3596515_1953459	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ncc(C)s5)nc23		7.64	A2AAR bioactivity dataset
LUF6026	O=C(Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3)C4CC4		7.30277065724028	A2AAR bioactivity dataset
LUF6027	CCCC(=O)Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3		7.15801519540989	A2AAR bioactivity dataset
LUF6025	O=C(Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3)C4CCCC4		6.55284196865778	A2AAR bioactivity dataset
CHEMBL256327_424893	Cc1oc(cc1)c2nc(NC(=O)COc3cc(F)cc(CN4CCOCC4)c3)cc(n2)n5nc(C)cc5C		8.85	A2AAR bioactivity dataset
CHEMBL382234_336820	COc1cc(ccc1OCC(=O)NCc2ccc(Cl)cc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		6.8	A2AAR bioactivity dataset
CHEMBL2380383_1559781	Clc1ccc(CN2CCN(CC2)C(=O)c3ccc(cc3)C(=O)NC4=Nc5ccccc5C(=O)S4)cc1		7.35	A2AAR bioactivity dataset
CHEMBL259130_430078	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3		6.52	A2AAR bioactivity dataset
CHEMBL3217868_1724242	C[C@@H]1CN(Cc2cc3c(N)nc(nc3s2)c4cccc(c4)C#N)C[C@H](C)O1		6.82	A2AAR bioactivity dataset
CHEMBL1087189_629001	Nc1nc(c2ccccc2)c3C(=O)c4ccc(CN5CCCC5)cc4c3n1		8.39	A2AAR bioactivity dataset
LUF6069	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3)C5CC5		7.15989390554324	A2AAR bioactivity dataset
CHEMBL468506_479432	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4occc4)cc3		7.74	A2AAR bioactivity dataset
CHEMBL468295_479430	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4cccs4)cc3		7.82	A2AAR bioactivity dataset
CHEMBL404863_424901	CN(C)Cc1ccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc1		9.52	A2AAR bioactivity dataset
CHEMBL256332_424892	Cc1oc(cc1)c2nc(NC(=O)COc3cc(F)cc(CN4CCCC4)c3)cc(n2)n5nc(C)cc5C		9.3	A2AAR bioactivity dataset
CHEMBL3121726_1621050	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OC4CCCC4)cc3		10.14	A2AAR bioactivity dataset
LUF6055	Nc1nc(nc(c2ccc3OCOc3c2)c1C#N)c4ccccc4		7.35359627377693	A2AAR bioactivity dataset
CHEMBL429125_424902	COc1cc(CN(C)C)ccc1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C		9.7	A2AAR bioactivity dataset
CHEMBL401895_424882	CN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1		9.4	A2AAR bioactivity dataset
LUF6067	CCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3		6.65364702554936	A2AAR bioactivity dataset
CHEMBL256125_424889	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(CN4CCOCC4)c3)cc(n2)n5nc(C)cc5C		8.92	A2AAR bioactivity dataset
CHEMBL256124_424888	CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1		9.52	A2AAR bioactivity dataset
CHEMBL556389_565200	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccn4)cc3		6.77	A2AAR bioactivity dataset
CHEMBL409514_430913	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3		6.59	A2AAR bioactivity dataset
CHEMBL3121723_1621047	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCN4CCOCC4)cc3		9.51	A2AAR bioactivity dataset
CHEMBL3121724_1621048	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCN4CCCC4)cc3		9.7	A2AAR bioactivity dataset
CHEMBL557694_567025	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3		6.95	A2AAR bioactivity dataset
CHEMBL3121720_1621044	CN(C)CCOc1ccc(cc1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2		9.4	A2AAR bioactivity dataset
CHEMBL3350613_1799220	CC(C)(C)OC(=O)C1CCCN1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OCc3ccccc3		8.19	A2AAR bioactivity dataset
CHEMBL3596511_1953455	COc1ccccc1N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2		8.05	A2AAR bioactivity dataset
CHEMBL1170130_647464	CCN(C(=O)C)c1ccc(Cl)c2nc(NC(=O)c3ccc(F)cc3)sc12		7.82	A2AAR bioactivity dataset
CHEMBL1079118_618341	O=C(c1cccs1)c2nc(NCc3cccnc3)nc4ccsc24		7.29	A2AAR bioactivity dataset
CHEMBL1170519_647613	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cc[nH]c3)sc12		7.75	A2AAR bioactivity dataset
CHEMBL1172276_647415	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc12		7.57	A2AAR bioactivity dataset
CHEMBL262332_431354	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5)cc3		6.97	A2AAR bioactivity dataset
CHEMBL259529_431289	COc1ccc(cc1)N2CCN(CC2)C(=O)COc3ccc(cc3)c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4		6.77	A2AAR bioactivity dataset
CHEMBL1170526_647515	COc1ccc(N(CC(=O)N)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		6.8	A2AAR bioactivity dataset
CHEMBL1080068_618494	Clc1cc2nc(NCc3cccnc3)nc(C(=O)c4cccs4)c2s1		7.21	A2AAR bioactivity dataset
CHEMBL465338_458066	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5ccncc5)nc24		7.3	A2AAR bioactivity dataset
CHEMBL491321_457925	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NC(C)C)nc24		7.22	A2AAR bioactivity dataset
CHEMBL465538_458068	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCc5ccccn5)nc24		7.11	A2AAR bioactivity dataset
CHEMBL471853_517051	CCN1CCC(C1)Oc2cccc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		8.52	A2AAR bioactivity dataset
CHEMBL522268_457040	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCc5cccs5)nc24		8.05	A2AAR bioactivity dataset
CHEMBL3596590_1953535	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnn(c5)C(C)(C)C)nc23		8.03	A2AAR bioactivity dataset
CHEMBL491317_457923	CNc1ncc2N(Cc3c(F)cccc3F)C(=O)N(c4cccc(OC)c4)c2n1		7.64	A2AAR bioactivity dataset
CHEMBL1762633_1139928	NC1=Nc2c(cnn2CCN3CCN(CC3)c4ccc(F)cc4F)C5=NN(Cc6cccc(Cl)c6)C(=O)N15		7.63	A2AAR bioactivity dataset
CHEMBL2382425_1561844	O=C(CCCc1ccccc1)NC2=Nc3sccc3C(=O)S2		7.08	A2AAR bioactivity dataset
CHEMBL469964_516975	CN(C)CCOc1cccc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		8.3	A2AAR bioactivity dataset
CHEMBL1762629_1139924	CS(=O)(=O)N1CCN(CCn2ncc3C4=NN(Cc5cccc(Cl)c5)C(=O)N4C(=Nc23)N)CC1		7.98	A2AAR bioactivity dataset
CHEMBL1078086_618266	Cc1ccc(s1)C(=O)c2nc(NCCc3cccnc3)nc4ccsc24		6.75	A2AAR bioactivity dataset
CHEMBL3596503_1953447	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccc5F)nc23		8.07	A2AAR bioactivity dataset
CHEMBL1171526_647518	COCCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12		7.42	A2AAR bioactivity dataset
CHEMBL271377_441912	CN1CCN(CC(=O)Nc2cc(nc(n2)c3nccs3)n4cccn4)CC1		7.77	A2AAR bioactivity dataset
CHEMBL1672631_1070033	Fc1ccccc1c2nc(NC(=O)C3CC3)cnc2c4ccncc4F		7	A2AAR bioactivity dataset
CHEMBL3596504_1953448	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cccc(F)c5)nc23		8.28	A2AAR bioactivity dataset
CHEMBL409112_441473	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4cccn4)CC1		6.87	A2AAR bioactivity dataset
CHEMBL1277025_712997	O=C1N(Cc2ccccc2)N=C(c3ccncc3)c4c1ncn5nc(cc45)c6ccccc6		7.17	A2AAR bioactivity dataset
CHEMBL3677909_2010985	Nc1cc(ccc1C(=O)c2cnc3ccc(F)cn23)C(=O)N4CCCCCC4		6.99	A2AAR bioactivity dataset
CHEMBL3677905_2010981	CCN(C1CCCCC1)C(=O)c2ccc(cc2)C(=O)c3cnc4ccc(cn34)[N+]#[C-]		6.77	A2AAR bioactivity dataset
CHEMBL3217871_1724245	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4ccc(cc4)C#N		6.75	A2AAR bioactivity dataset
CHEMBL3359404_1823572	O=C1N(Cc2ccccc2)N=C(c3ccsc3)c4c1ncn5nc(cc45)c6ccccc6		7.16	A2AAR bioactivity dataset
CHEMBL1082028_613121	Fc1ccccc1c2nc(NC(=O)C3CC3)ccc2c4ccncc4		7.22	A2AAR bioactivity dataset
CHEMBL3596512_1953456	COc1cccc(c1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2		8.11	A2AAR bioactivity dataset
CHEMBL3596513_1953457	COc1ccc(cc1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2		8.32	A2AAR bioactivity dataset
CHEMBL1762627_1139922	NC1=Nc2c(cnn2CCN3CCC(CC3)N4CCOCC4)C5=NN(Cc6cccc(Cl)c6)C(=O)N15		8.17	A2AAR bioactivity dataset
CHEMBL264433_428333	O=C(c1cccs1)c2nc(NCc3ccccc3)nc4ccsc24		7.6	A2AAR bioactivity dataset
CHEMBL270715_441347	CN1CCN(CC(=O)Nc2cc(nc(n2)n3cccn3)n4cccn4)CC1		6.88	A2AAR bioactivity dataset
CHEMBL1762628_1139923	CS(=O)(=O)N1CCN(CCn2ncc3C4=NN(Cc5ccccc5)C(=O)N4C(=Nc23)N)CC1		8.05	A2AAR bioactivity dataset
CHEMBL3596518_1953462	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5nsnc5Cl)nc23		8.28	A2AAR bioactivity dataset
CHEMBL3596510_1953454	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ncccn5)nc23		7.58	A2AAR bioactivity dataset
CHEMBL1762513_1139807	CN(C)CCn1ncc2C3=NN(Cc4cccc(Cl)c4)C(=O)N3C(=Nc12)N		8.28	A2AAR bioactivity dataset
CHEMBL271202_441815	CN1CCN(CC(=O)Nc2cc(nc(n2)c3nccs3)n4nc(C)cc4C)CC1		8.05	A2AAR bioactivity dataset
LUF6097	Nc1nc(cc(c2ccc(O)cc2)c1C#N)c3occc3		7.3840499483436	A2AAR bioactivity dataset
CHEMBL1078348_618201	Cc1ccc(s1)C(=O)c2nc(NCc3ccccn3)nc4ccsc24		6.73	A2AAR bioactivity dataset
CHEMBL1762515_1139809	NC1=Nc2c(cnn2CCN3CCOCC3)C4=NN(Cc5cccc(Cl)c5)C(=O)N14		7.85	A2AAR bioactivity dataset
CHEMBL1077902_618263	Cc1ccc(s1)C(=O)c2nc(NCc3ccncn3)nc4ccsc24		6.94	A2AAR bioactivity dataset
CHEMBL1762626_1139921	NC1=Nc2c(cnn2CCN3CCC(CC3)N4CCOCC4)C5=NN(Cc6ccccc6)C(=O)N15		7.55	A2AAR bioactivity dataset
CHEMBL1762625_1139920	NC1=Nc2c(cnn2CCN3CCC4(CC3)OCCO4)C5=NN(Cc6cccc(Cl)c6)C(=O)N15		7.96	A2AAR bioactivity dataset
CHEMBL1078001_618264	Cc1ccc(s1)C(=O)c2nc(NC(=O)c3cccnc3)nc4ccsc24		6.79	A2AAR bioactivity dataset
CHEMBL516556_458067	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5cccnc5)nc24		7.18	A2AAR bioactivity dataset
CHEMBL469324_516976	CN1CCC(C1)Oc2cccc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		8.7	A2AAR bioactivity dataset
CHEMBL259038_440471	CCN[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		8.42	A2AAR bioactivity dataset
CHEMBL409229_440472	CCN[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		8.6	A2AAR bioactivity dataset
CHEMBL470146_517130	CN1CC[C@H](C1)Oc2cccc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		8.4	A2AAR bioactivity dataset
CHEMBL511624_517131	CN1CC[C@@H](C1)Oc2cccc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		8.7	A2AAR bioactivity dataset
CHEMBL511159_517053	CN1CCC(CC1)Oc2cccc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		8.22	A2AAR bioactivity dataset
CHEMBL1762636_1139931	NC1=Nc2c(cnn2CCN3CCN(CC3)c4cnccn4)C5=NN(Cc6ccccc6)C(=O)N15		7.9	A2AAR bioactivity dataset
CHEMBL3596507_1953451	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccn5)nc23		7.43	A2AAR bioactivity dataset
CHEMBL462095_513360	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(C)cc3		6.9	A2AAR bioactivity dataset
CHEMBL411720_431752	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OC(C)(C)C(=O)N4CCN(CC4)c5ccccc5)cc3		6.76	A2AAR bioactivity dataset
CHEMBL408048_431047	O=C(COc1ccc(cc1)c2cc3N(CC4CC4)C(=O)N(CC5CC5)C(=O)c3[nH]2)N6CCN(CC6)c7ccccc7		7.31	A2AAR bioactivity dataset
LUF7439	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccc(OCc3ccccc3)cc2)nc1N		7.1249387366083	A2AAR bioactivity dataset
CHEMBL3596506_1953450	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccc5)nc23		8	A2AAR bioactivity dataset
CHEMBL1171165_647672	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12		8.52	A2AAR bioactivity dataset
CHEMBL3596517_1953461	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5sc(C)nc5C)nc23		8.85	A2AAR bioactivity dataset
CHEMBL1762635_1139930	COCCOc1ccc(N2CCN(CCn3ncc4C5=NN(Cc6cccc(Cl)c6)C(=O)N5C(=Nc34)N)CC2)c(F)c1		7.81	A2AAR bioactivity dataset
CHEMBL2151129_1421793	Cc1ccc(cc1)C(=O)Nc2nc(n[nH]2)c3ccccc3		6.52	A2AAR bioactivity dataset
CHEMBL272924_436250	COc1ccc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4cccn4)cc1		8	A2AAR bioactivity dataset
CHEMBL3222108_1728525	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4cccc(c4)C#N		7.08	A2AAR bioactivity dataset
CHEMBL456455_495696	O=C(c1ccccc1)c2sc(NCCc3ccc4OCOc4c3)nc2c5occc5		7.22	A2AAR bioactivity dataset
CHEMBL440418_431392	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5nc6cc(Cl)ccc6s5)cc3		6.74	A2AAR bioactivity dataset
CHEMBL1171718_647609	COc1ccc(N(CC(C)C)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		8.52	A2AAR bioactivity dataset
CHEMBL1087185_629659	CN1CCN(CC1)C(=O)c2ccc3C(=O)c4c(nc(N)nc4c3c2)c5ccccc5		8.09	A2AAR bioactivity dataset
CHEMBL3217880_1724254	COc1cccc(c1)c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2		6.52	A2AAR bioactivity dataset
CHEMBL513009_488854	Nc1nc(CN[C@H]2CCCN2Cc3ccnc(Cl)c3)nc4nc(nn14)c5occc5		8.4	A2AAR bioactivity dataset
CHEMBL3596505_1953449	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccc(F)cn5)nc23		7.88	A2AAR bioactivity dataset
CHEMBL3222104_1728521	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccc(F)c4		6.96	A2AAR bioactivity dataset
CHEMBL411075_431394	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(Br)cc5)cc3		6.94	A2AAR bioactivity dataset
CHEMBL472026_517054	CN1CCCC(C1)Oc2cccc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		9	A2AAR bioactivity dataset
CHEMBL513135_479494	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)N4CCN(CC4)c5ccccc5)cc3		6.88	A2AAR bioactivity dataset
CHEMBL1172274_647461	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)OC)sc12		6.77	A2AAR bioactivity dataset
CHEMBL480380_475519	COCCOc1ccc(cc1)N2CCN(CCN(C)c3cc4nc(nn4c(N)n3)c5cccc(c5)C#N)CC2		9.16	A2AAR bioactivity dataset
CHEMBL3217864_1724238	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4cccc(c4)C#N		7.41	A2AAR bioactivity dataset
CHEMBL3121732_1621056	CN1C(=O)N(C)c2nc(Cc3ccc(OCCCN4CCC5(CC4)OCCO5)cc3)[nH]c2C1=O		8.09	A2AAR bioactivity dataset
CHEMBL404193_436757	COc1ccc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc1OC		8.7	A2AAR bioactivity dataset
CHEMBL1172442_648187	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N(C)CCOC)sc12		7.59	A2AAR bioactivity dataset
CHEMBL512290_479342	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccccc4)cc3		7.46	A2AAR bioactivity dataset
CHEMBL1650371_1062087	CCC(=O)Nc1cc(nc(n1)c2ccccc2F)c3ccccc3F		6.99	A2AAR bioactivity dataset
CHEMBL192_410802	CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4		6.775	A2AAR bioactivity dataset
CHEMBL258810_430839	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCC(CC4)C(=O)c5ccc(F)cc5)cc3		6.52	A2AAR bioactivity dataset
CHEMBL256546_424895	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(CCN4CCOCC4)c3)cc(n2)n5nc(C)cc5C		8.64	A2AAR bioactivity dataset
CHEMBL222201_368953	CCOc1cc(ccc1O)c2cc(nc(N)c2C#N)c3ccc(O)cc3		6.57	A2AAR bioactivity dataset
LUF7386	CCOc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)NC(=N)N)cc1		6.51857865939938	A2AAR bioactivity dataset
LUF7364	COc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)NC(=N)N)cc1OC		7.29242982390206	A2AAR bioactivity dataset
CHEMBL259104_430688	O=C(COc1ccc(cc1)c2cc3N(CC4CC4)C(=O)N(CC5CC5)C(=O)c3[nH]2)N6CCc7ccccc7C6		6.62	A2AAR bioactivity dataset
CHEMBL491285_457039	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCN(C)C)nc24		6.58	A2AAR bioactivity dataset
CHEMBL1095488_628703	Nc1nc(c2ccccc2)c3C(=O)c4ccc(OCCN5CCOCC5)cc4c3n1		8.19	A2AAR bioactivity dataset
CHEMBL3235280_1733802	CCN(CC)CCN1CCN(CC1)C(=O)CCc2cccc(CSc3nc(N)c(C#N)c(n3)c4ccc(NC(=O)C)cc4)n2		8.52	A2AAR bioactivity dataset
CHEMBL3217866_1724240	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4cccc(c4)C#N		7.88	A2AAR bioactivity dataset
CHEMBL1170518_647612	COc1ccc(NC(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		6.6	A2AAR bioactivity dataset
CHEMBL1171897_647610	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12		7.66	A2AAR bioactivity dataset
CHEMBL472063_517052	CC(C)N1CCC(C1)Oc2cccc(c2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		8.52	A2AAR bioactivity dataset
CHEMBL521785_457038	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCN5CCOCC5)nc24		6.59	A2AAR bioactivity dataset
CHEMBL1650152_1061659	CCC(=O)Nc1nc(cc(n1)c2ccc(SC)cc2)c3ccc(SC)cc3		6.74	A2AAR bioactivity dataset
CHEMBL1762637_1139932	NC1=Nc2c(cnn2CCN3CCN(CC3)c4cnccn4)C5=NN(Cc6cccc(Cl)c6)C(=O)N15		7.89	A2AAR bioactivity dataset
CHEMBL429575_440436	CCN(CC)[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		8.36	A2AAR bioactivity dataset
CHEMBL1079115_618338	CC(Nc1nc(C(=O)c2ccc(C)s2)c3sccc3n1)c4cccnc4		7	A2AAR bioactivity dataset
CHEMBL1172268_647562	COc1ccc(N(C(F)F)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		7.22	A2AAR bioactivity dataset
CHEMBL3596502_1953446	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccc(F)cc5)nc23		8.26	A2AAR bioactivity dataset
CHEMBL506129_516817	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(c3)C#N		8.7	A2AAR bioactivity dataset
CHEMBL1170135_647358	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCCCC4)sc12		7	A2AAR bioactivity dataset
CHEMBL452203_495692	Fc1ccccc1CN2CCC(CC2)Nc3nc(c4occc4)c(s3)C(=O)c5ccccc5		6.98	A2AAR bioactivity dataset
CHEMBL1760900_1138177	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)N3CCC(CC3)c4cccc(c4)C(F)(F)F)sc12		6.62	A2AAR bioactivity dataset
CHEMBL256755_424900	Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3CCN4CCOCC4)cc(n2)n5nc(C)cc5C		8.92	A2AAR bioactivity dataset
CHEMBL1269901_709138	CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2c1		8.51	A2AAR bioactivity dataset
CHEMBL261068_431322	CC(Oc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2)C(=O)N4CCN(CC4)c5ccc(Br)cc5		6.57	A2AAR bioactivity dataset
CHEMBL1170134_647357	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCOCC4)sc12		7.12	A2AAR bioactivity dataset
CHEMBL1172269_647563	COc1ccc(N(CC(F)(F)F)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		7.46	A2AAR bioactivity dataset
CHEMBL3217863_1724237	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4cccc(c4)C#N		7.26	A2AAR bioactivity dataset
CHEMBL1171200_648184	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCCC4)sc12		7.17	A2AAR bioactivity dataset
CHEMBL260693_431435	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5cccc(Cl)c5)cc3		6.81	A2AAR bioactivity dataset
CHEMBL412063_431356	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(cc5)C(F)(F)F)cc3		6.88	A2AAR bioactivity dataset
CHEMBL3217872_1724246	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4ccc(cc4)C#N		7.1	A2AAR bioactivity dataset
CHEMBL469136_479495	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)N4CCc5ccccc5C4)cc3		7.36	A2AAR bioactivity dataset
CHEMBL439336_325279	Nc1nc(c2occc2)c3ncn(c4ccccc4)c3n1		7.16	A2AAR bioactivity dataset
CHEMBL1095999_628932	Nc1nc(c2occc2)c3C(=O)c4ccccc4c3n1		10	A2AAR bioactivity dataset
CHEMBL1671930_1068954	Cc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc2nccs2		6.7	A2AAR bioactivity dataset
CHEMBL3797324_2083686	Nc1nc(nc2cn(Cc3ccccc3)nc12)c4occc4		6.5	A2AAR bioactivity dataset
CHEMBL3394253_1828067	CCCN(CCCNC(=O)CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1)CCc5cccc6NC(=O)Cc56		7.455	A2AAR bioactivity dataset
CHEMBL3222076_1728492	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4oc(cc4)C(F)F		7.54	A2AAR bioactivity dataset
CHEMBL609603_591689	Nc1nc(nc(n1)c2occc2)C(=O)NCc3ccccc3Cl		8.31	A2AAR bioactivity dataset
CHEMBL593746_591673	COCc1cccc(CNC(=O)c2nc(N)nc(n2)c3occc3)n1		8.06	A2AAR bioactivity dataset
CHEMBL456287_496537	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCc4ccccc4C3		8.38	A2AAR bioactivity dataset
CHEMBL3100159_1610945	Cc1cc(C)n(n1)c2nc(Nc3ccccn3)cc(n2)N4CCc5ccccc5C4		7.19	A2AAR bioactivity dataset
CHEMBL270880_436564	COc1ccc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc1F		8.52	A2AAR bioactivity dataset
CHEMBL196138_327912	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3occc3		7.46	A2AAR bioactivity dataset
CHEMBL3222053_1728469	Cc1oc(cc1)c2nc(N)c3cc(CN4CCCCC4)sc3n2		7.54	A2AAR bioactivity dataset
CHEMBL193613_325082	Nc1nc(c2occc2)c3ncn(Cc4cccc5ccccc45)c3n1		8.25	A2AAR bioactivity dataset
CHEMBL487372_516691	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(N)n3		8.1	A2AAR bioactivity dataset
CHEMBL1171163_647670	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cnn(C)c3)sc12		7.39	A2AAR bioactivity dataset
CHEMBL3798766_2083688	COc1ccccc1Cn2cc3nc(nc(N)c3n2)c4occc4		8.27	A2AAR bioactivity dataset
CHEMBL3222052_1728468	Cc1oc(cc1)c2nc(N)c3cc(CN4CCCC4)sc3n2		7.58	A2AAR bioactivity dataset
CHEMBL457102_495756	O=C(c1ccccc1)c2sc(NCCc3cccs3)nc2c4occc4		7.92	A2AAR bioactivity dataset
CHEMBL3394258_1828072	CCCN(CCCNC(=O)CCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1)CCc5cccc6NC(=O)Cc56		7.39	A2AAR bioactivity dataset
CHEMBL3394257_1828071	CCCN(CCCNC(=O)CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1)CCc5cccc6NC(=O)Cc56		6.96	A2AAR bioactivity dataset
CHEMBL1082005_613042	Cc1oc(cc1)c2nc(NC(=O)C3CC3)ccc2c4ccncc4		7.96	A2AAR bioactivity dataset
CHEMBL410678_427378	Nc1nc(c2occc2)c3ccn(Cc4ccccc4F)c3n1		7.8	A2AAR bioactivity dataset
CHEMBL3222093_1728510	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4nccs4		6.6	A2AAR bioactivity dataset
CHEMBL195294_325193	CC(C)c1ccc(Cn2cnc3c(nc(N)nc23)c4occc4)cc1		8	A2AAR bioactivity dataset
CHEMBL1671932_1068956	COc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc2nccs2		7.77	A2AAR bioactivity dataset
CHEMBL2377224_1559069	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4oc(cc4)C#N		6.52	A2AAR bioactivity dataset
CHEMBL480542_475520	CN(CCN1CCN(CC1)c2ccc(F)cc2F)c3cc4nc(nn4c(N)n3)c5ocnc5		9.52	A2AAR bioactivity dataset
CHEMBL460170_495631	COCCNc1nc(c2occc2)c(s1)C(=O)c3ccccc3		6.71	A2AAR bioactivity dataset
CHEMBL2377105_1558949	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccc(n4)C#N		7.59	A2AAR bioactivity dataset
CHEMBL486351_516893	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cc(C)cc(C)c3		8.1	A2AAR bioactivity dataset
CHEMBL255267_424869	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(F)c3)cc(n2)n4nc(C)cc4C		8.43	A2AAR bioactivity dataset
CHEMBL402398_436343	CN(C)c1ccc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc1		8.7	A2AAR bioactivity dataset
CHEMBL409419_440058	CN1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1		8	A2AAR bioactivity dataset
CHEMBL255569_436667	Cc1oc(cc1)c2nc(NC(=O)Cc3ccc(F)c(F)c3)cc(n2)n4nc(C)cc4C		8.3	A2AAR bioactivity dataset
CHEMBL442670_472439	Nc1nc(c2occc2)c3nnn(Cc4ccc5[nH]nnc5c4)c3n1		7.92	A2AAR bioactivity dataset
CHEMBL1671933_1068957	Cc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc2nccs2		7.445	A2AAR bioactivity dataset
CHEMBL1672621_1070023	O=C(Nc1cnc(c2ccncc2)c(n1)c3cccnc3)C4CC4		6.51	A2AAR bioactivity dataset
LUF6054	Nc1nc(cc(c2occc2)c1C#N)c3cccs3		7.92081875395237	A2AAR bioactivity dataset
CHEMBL595174_591723	Cc1csc(n1)c2cc(nc(N)n2)C(=O)NCc3ccccn3		7.33	A2AAR bioactivity dataset
CHEMBL457103_495757	O=C(c1ccccc1)c2sc(NCCCc3ccccc3)nc2c4occc4		6.98	A2AAR bioactivity dataset
CHEMBL272669_441395	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)c4nccs4)CC1		7.29	A2AAR bioactivity dataset
CHEMBL465171_495693	Fc1ccc(CNc2nc(c3occc3)c(s2)C(=O)c4ccccc4)cc1F		7.19	A2AAR bioactivity dataset
CHEMBL195410_325192	COc1ccc(Cn2cnc3c(nc(N)nc23)c4occc4)cc1		8.11	A2AAR bioactivity dataset
CHEMBL594455_591907	CC(C)n1ccnc1CNC(=O)c2cc(nc(N)n2)c3oc(C)cc3		8.26	A2AAR bioactivity dataset
CHEMBL3222070_1728486	CCc1oc(cc1)c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2		7.6	A2AAR bioactivity dataset
CHEMBL486339_516816	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(C)c3		8.16	A2AAR bioactivity dataset
CHEMBL271786_439973	COC1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1		7.82	A2AAR bioactivity dataset
CHEMBL196436_325280	Nc1nc(c2occc2)c3ncn(Cc4ccccc4)c3n1		7.43	A2AAR bioactivity dataset
CHEMBL3694779_2028026	Nc1nc(nc(NCC2CC2)c1Br)n3cccn3		8	A2AAR bioactivity dataset
CHEMBL487765_516453	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccccc3		7.06	A2AAR bioactivity dataset
CHEMBL3401305_1831505	CCN(CC)CCCCCCCC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		6.89	A2AAR bioactivity dataset
CHEMBL603748_591905	CCn1ccnc1CNC(=O)c2cc(nc(N)n2)c3oc(C)cc3		8.46	A2AAR bioactivity dataset
CHEMBL1082006_613043	O=C(Nc1ccc(c2ccncc2)c(n1)c3nccs3)C4CC4		6.52	A2AAR bioactivity dataset
CHEMBL3401304_1831504	CCN(CC)CCCCCC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		6.62	A2AAR bioactivity dataset
CHEMBL610738_591811	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3nc(C)ccc3C		8.52	A2AAR bioactivity dataset
CHEMBL486745_516457	COc1cccc(c1F)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		9.22	A2AAR bioactivity dataset
CHEMBL406397_440546	Cc1oc(cc1)c2nc(NC(=O)CN3CCCC3)cc(n2)n4nc(C)cc4C		8.07	A2AAR bioactivity dataset
CHEMBL1222587_689025	CCn1nnc(n1)c2sc(NC(=O)Cc3ccc(OC)c(OC)c3)nc2c4ccccc4		7.35	A2AAR bioactivity dataset
CHEMBL409459_440013	CN(C)CC1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1		8.54	A2AAR bioactivity dataset
CHEMBL261177_440014	CC(=O)N1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1		8.44	A2AAR bioactivity dataset
CHEMBL270314_440405	CN(C)[C@H]1CCN(CCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		8.62	A2AAR bioactivity dataset
CHEMBL595146_591881	Cc1oc(cc1)c2cc(ncn2)C(=O)NCc3ccccn3		7.01	A2AAR bioactivity dataset
CHEMBL594136_591849	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cccn3C		8.6	A2AAR bioactivity dataset
CHEMBL2377102_1558946	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ccncc4		7.17	A2AAR bioactivity dataset
CHEMBL1671936_1068960	CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2nccs2		8.23	A2AAR bioactivity dataset
CHEMBL261176_440012	Cc1oc(cc1)c2nc(NC(=O)CN3CCOCC3)cc(n2)n4nc(C)cc4C		8.24	A2AAR bioactivity dataset
LUF6084	Cc1oc(cc1)c2cc(nc(N)c2C#N)c3occc3		7.83268266525182	A2AAR bioactivity dataset
CHEMBL270761_441304	CN1CCN(CC(=O)Nc2cc(nc(n2)n3nc(C)cc3C)c4nccs4)CC1		7.57	A2AAR bioactivity dataset
CHEMBL409420_440061	CCN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1		7.96	A2AAR bioactivity dataset
CHEMBL594905_591751	COc1ccccc1CNC(=O)c2nc(N)nc(n2)c3occc3		8.19	A2AAR bioactivity dataset
CHEMBL270467_440098	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1		7.92	A2AAR bioactivity dataset
CHEMBL3222077_1728493	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4oc(cc4)C(F)F		7.38	A2AAR bioactivity dataset
CHEMBL3596508_1953452	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cccnc5)nc23		7.4	A2AAR bioactivity dataset
CHEMBL1672622_1070024	O=C(Nc1cnc(c2ccncc2)c(n1)c3ccncc3)C4CC4		6.51	A2AAR bioactivity dataset
LUF6050	Nc1nc(cc(c2cccs2)c1C#N)c3occc3		8.85387196432176	A2AAR bioactivity dataset
LUF6049	Nc1nc(cc(c2cccs2)c1C#N)c3cccs3		7.49214412830417	A2AAR bioactivity dataset
LUF6080	Nc1nc(cc(c2occc2)c1C#N)c3occc3		9.0087739243075	A2AAR bioactivity dataset
CHEMBL561244_554688	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccc(F)cc3		7.7	A2AAR bioactivity dataset
CHEMBL557084_567015	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccc3F		8.46	A2AAR bioactivity dataset
CHEMBL594000_591710	Cc1cccc(CNC(=O)c2nc(N)nc(n2)c3occc3)c1		8.13	A2AAR bioactivity dataset
CHEMBL594197_591862	Cc1oc(cc1)c2nc(N)nc(C(=O)NCc3ncccc3C)c2C		6.81	A2AAR bioactivity dataset
CHEMBL260788_427736	Nc1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1		7.64	A2AAR bioactivity dataset
CHEMBL195364_324801	Nc1nc(c2occc2)c3ncn(Cc4ccc5ccccc5c4)c3n1		8.85	A2AAR bioactivity dataset
CHEMBL1079803_612963	Clc1cnccc1c2ccc(NC(=O)C3CC3)nc2c4occc4		6.83	A2AAR bioactivity dataset
CHEMBL3402641_1832854	CC(CCN1CCOCC1)CC(=O)Nc2ccc(cc2)C(=O)Nc3nccs3		6.96	A2AAR bioactivity dataset
CHEMBL2377101_1558945	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccnc4		6.67	A2AAR bioactivity dataset
CHEMBL456457_495695	O=C(c1ccccc1)c2sc(NCc3cccs3)nc2c4occc4		7.27	A2AAR bioactivity dataset
CHEMBL516871_495694	O=C(c1ccccc1)c2sc(NCc3occc3)nc2c4occc4		7.37	A2AAR bioactivity dataset
CHEMBL2377239_1559084	Cc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4)sc3n2		7.96	A2AAR bioactivity dataset
CHEMBL405479_427805	OCCNc1nc(c2cccs2)c3sccc3n1		6.76	A2AAR bioactivity dataset
CHEMBL258900_427654	OCCNc1nc(c2occc2)c3sccc3n1		6.69	A2AAR bioactivity dataset
CHEMBL1671922_1068946	CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		7.44	A2AAR bioactivity dataset
CHEMBL272637_440434	CN(C)C[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		8.68	A2AAR bioactivity dataset
CHEMBL429761_440433	CN(C)C[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		7.96	A2AAR bioactivity dataset
CHEMBL255861_424865	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(Cl)c3)cc(n2)c4nccs4		7.85	A2AAR bioactivity dataset
CHEMBL255859_424862	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(F)c3)cc(n2)c4nccs4		7.96	A2AAR bioactivity dataset
CHEMBL2377103_1558947	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cnccn4		8.62	A2AAR bioactivity dataset
CHEMBL1650370_1062086	CC(=O)Nc1cc(nc(n1)c2ccccc2F)c3ccccc3F		7.13	A2AAR bioactivity dataset
CHEMBL1672620_1070022	O=C(Nc1cnc(c2ccncc2)c(n1)c3ccccn3)C4CC4		6.51	A2AAR bioactivity dataset
CHEMBL475592_475448	COCCOc1ccc(cc1)N2CCN(CCOc3cc4nc(nn4c(N)n3)c5oc(Cl)cc5)CC2		7.4	A2AAR bioactivity dataset
CHEMBL480570_475610	CN(CCN1CCN(CC1)c2ccc(F)cc2F)c3cc4nc(nn4c(N)n3)c5nccnc5C		9.52	A2AAR bioactivity dataset
CHEMBL368488_296672	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5cccc(Cl)c5)CC4		7.29	A2AAR bioactivity dataset
CHEMBL270655_436471	CCOc1ccc(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4nc(C)cc4C)cc1OC		9	A2AAR bioactivity dataset
CHEMBL428072_436856	COc1ccc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc1		8.4	A2AAR bioactivity dataset
CHEMBL257670_436755	COc1cc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc(OC)c1		8.7	A2AAR bioactivity dataset
CHEMBL487554_516844	COC1CN(C1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		9.33	A2AAR bioactivity dataset
CHEMBL485972_516778	COCCN(C)c1cccc(n1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		9.14	A2AAR bioactivity dataset
CHEMBL3740141_2054304	CCCn1c(nc2c(N)nc(NCCc3ccccc3)nc12)c4occc4		7.85	A2AAR bioactivity dataset
CHEMBL195503_324701	Nc1nc(c2occc2)c3ncn(Cc4ccccc4CS(=O)(=O)c5ccccc5)c3n1		8.51	A2AAR bioactivity dataset
CHEMBL251975_418969	CN1CCN(CC(=O)Nc2cc(nc(n2)c3occc3)n4cccn4)CC1		8.55333333333333	A2AAR bioactivity dataset
CHEMBL561645_554696	COc1ccc(CNC(=O)c2cc(nc(N)n2)c3occc3)cc1		7.1	A2AAR bioactivity dataset
CHEMBL564473_554719	COCc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)n1		8.77	A2AAR bioactivity dataset
CHEMBL596307_591854	Cc1oc(cc1)c2nc(N)nc(C(=O)NCc3ccccn3)c2C		7.92	A2AAR bioactivity dataset
CHEMBL1079804_612964	Fc1cnccc1c2ccc(NC(=O)C3CC3)nc2c4occc4		6.82	A2AAR bioactivity dataset
CHEMBL552511_563417	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccc(Cl)cc3		7.76	A2AAR bioactivity dataset
CHEMBL560904_556432	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccc3Cl		8.59	A2AAR bioactivity dataset
CHEMBL1671934_1068958	CC(C)(C)CC(=O)Nc1ccc(cc1Cl)C(=O)Nc2nccs2		7.66	A2AAR bioactivity dataset
CHEMBL3394255_1828069	CCCN(CCCNC(=O)COc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1)CCc5cccc6NC(=O)Cc56		7.2	A2AAR bioactivity dataset
CHEMBL409460_440015	CN(C)C[C@@H]1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		8.82	A2AAR bioactivity dataset
CHEMBL429428_440059	CN(C)C[C@H]1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		8	A2AAR bioactivity dataset
CHEMBL401865_436389	COc1ccc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc1C		8.52	A2AAR bioactivity dataset
CHEMBL486552_516818	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(CC#N)c3		8.7	A2AAR bioactivity dataset
CHEMBL410234_440430	CN(C)CCC(=O)Nc1cc(nc(n1)c2oc(C)cc2)n3nc(C)cc3C		8.68	A2AAR bioactivity dataset
CHEMBL508451_472287	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)[N+](=O)[O-])c3n1		8.43	A2AAR bioactivity dataset
CHEMBL271055_436710	Cc1oc(cc1)c2nc(NC(=O)Cc3cc(F)cc(F)c3)cc(n2)n4nc(C)cc4C		8.3	A2AAR bioactivity dataset
CHEMBL3100162_1610948	Cc1cc(C)n(n1)c2nc(Nc3nccs3)cc(n2)N4CCc5ccccc5C4		7.18	A2AAR bioactivity dataset
CHEMBL487553_516845	COC1CCN(CC1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		9.38	A2AAR bioactivity dataset
LUF7555	Cn1c(nc2c(N)nc(nc12)C(=O)Nc3ccccc3)n4nccn4		7.63078414258986	A2AAR bioactivity dataset
CHEMBL611955_591880	CCc1c(nc(N)nc1c2oc(C)cc2)C(=O)NCc3ncccc3C		6.74	A2AAR bioactivity dataset
CHEMBL521356_516775	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCCCC4		9.25	A2AAR bioactivity dataset
CHEMBL549477_563426	COc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)c1		8.22	A2AAR bioactivity dataset
CHEMBL485765_516693	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCCC4		9.59	A2AAR bioactivity dataset
CHEMBL556083_563425	COc1ccccc1CNC(=O)c2cc(nc(N)n2)c3occc3		8.46	A2AAR bioactivity dataset
CHEMBL595364_591861	CCc1c(nc(N)nc1c2oc(C)cc2)C(=O)NCc3ccccn3		7.6	A2AAR bioactivity dataset
CHEMBL517417_471451	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)C#N)c3n1		8.41	A2AAR bioactivity dataset
CHEMBL3394256_1828070	CCCN(CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1)CCc5cccc6NC(=O)Cc56		7.745	A2AAR bioactivity dataset
CHEMBL3100161_1610947	Cc1cc(C)n(n1)c2nc(Nc3cnccn3)cc(n2)N4CCc5ccccc5C4		8.96	A2AAR bioactivity dataset
CHEMBL505977_472288	Nc1nc(c2occc2)c3nnn(Cc4ccc(cc4)[N+](=O)[O-])c3n1		7.55	A2AAR bioactivity dataset
CHEMBL349716_275115	CCCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1		7	A2AAR bioactivity dataset
CHEMBL3740992_2054307	CCCn1c(nc2c(N)nc(NCCCc3ccccc3)nc12)c4occc4		6.95	A2AAR bioactivity dataset
CHEMBL252345_419353	O=C(CN1CCOCC1)Nc2cc(nc(n2)c3occc3)n4cccn4		8.8	A2AAR bioactivity dataset
CHEMBL3394261_1828075	Nc1nc(NCCc2ccc(Oc3nc(Cl)nc(n3)N4CCOCC4)cc2)nc5nc(nn15)c6occc6		6.87	A2AAR bioactivity dataset
CHEMBL486130_516533	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(O)c3		8.54	A2AAR bioactivity dataset
CHEMBL550636_561747	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccc(F)c3		8.32	A2AAR bioactivity dataset
CHEMBL506511_472290	Nc1nc(c2occc2)c3nnn(Cc4cccc(O)c4)c3n1		8.4	A2AAR bioactivity dataset
CHEMBL3222072_1728488	CC(C)c1oc(cc1)c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2		7.77	A2AAR bioactivity dataset
CHEMBL1671938_1068962	COc1c(F)c(NC(=O)CC(C)(C)C)ccc1C(=O)Nc2nccs2		7.92	A2AAR bioactivity dataset
CHEMBL554623_558133	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccc(Cl)c3		8.43	A2AAR bioactivity dataset
CHEMBL1221506_687933	CCn1nnc(n1)c2sc(NC(=O)C3CC3)nc2c4ccccc4		7.11	A2AAR bioactivity dataset
CHEMBL461007_471452	Nc1nc(c2occc2)c3nnn(Cc4ccc(cc4)C#N)c3n1		7.14	A2AAR bioactivity dataset
CHEMBL608383_591712	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccccn3		8.4	A2AAR bioactivity dataset
CHEMBL2377113_1558957	CCc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4)sc3n2		7.31	A2AAR bioactivity dataset
CHEMBL609308_591812	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cc(C)cc(C)n3		8.02	A2AAR bioactivity dataset
CHEMBL1671935_1068959	CC(C)(C)CC(=O)Nc1ccc(cc1F)C(=O)Nc2nccs2		8.04	A2AAR bioactivity dataset
CHEMBL1650372_1062088	CCCC(=O)Nc1cc(nc(n1)c2ccccc2F)c3ccccc3F		6.85	A2AAR bioactivity dataset
CHEMBL2377108_1558952	Cc1oc(cc1)c2nc(N)c3cc(CCc4ccccc4)sc3n2		6.69	A2AAR bioactivity dataset
CHEMBL575825_569724	Cn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1		7.09	A2AAR bioactivity dataset
CHEMBL165778_274922	CCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1		7.38	A2AAR bioactivity dataset
CHEMBL349954_275382	CCCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1		7.51	A2AAR bioactivity dataset
CHEMBL302765_102981	CCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)n1		6.85	A2AAR bioactivity dataset
CHEMBL164905_274806	CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1		6.85	A2AAR bioactivity dataset
CHEMBL164381_276127	CCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n4nc(nc24)c5occc5)n1		6.85	A2AAR bioactivity dataset
CHEMBL350205_274951	CCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1		7.3	A2AAR bioactivity dataset
CHEMBL358735_239617	COc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c4nc(nn24)c5occc5)cc1		7.19	A2AAR bioactivity dataset
CHEMBL203054_340067	Cn1cc2c(nc(NC(=O)Nc3oc4ccccc4c3)n5nc(nc25)c6occc6)n1		7.22	A2AAR bioactivity dataset
CHEMBL573589_569701	Cn1cc2c(nc(NC(=O)COc3ccccc3)n4nc(nc24)c5occc5)n1		7.82	A2AAR bioactivity dataset
CHEMBL164509_274950	CCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1		7.47	A2AAR bioactivity dataset
CHEMBL166684_275973	CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n4nc(nc24)c5occc5)n1		7.62	A2AAR bioactivity dataset
CHEMBL141154_230749	CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1		6.745	A2AAR bioactivity dataset
CHEMBL350573_276128	CCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)S(=O)(=O)O)n4nc(nc24)c5occc5)n1		6.52	A2AAR bioactivity dataset
CHEMBL164647_276167	CCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n4nc(nc24)c5occc5)n1		6.88	A2AAR bioactivity dataset
CHEMBL554955_543635	CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)nn1C		7.22	A2AAR bioactivity dataset
CHEMBL578224_568986	Cn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1		6.67	A2AAR bioactivity dataset
CHEMBL576369_568994	Cn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1		7.5	A2AAR bioactivity dataset
CHEMBL573807_570222	Cn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1		7.25	A2AAR bioactivity dataset
CHEMBL502005_509935	O=C(NC1=Nc2ccccc2N3C(=O)N(N=C13)c4ccccc4)c5ccncc5		6.73	A2AAR bioactivity dataset
CHEMBL1762510_1139804	NC1=Nc2c(cnn2C=C)C3=NN(Cc4ccccc4)C(=O)N13		9.52	A2AAR bioactivity dataset
CHEMBL405235_428289	OCCCNc1nc(C(=O)c2cccs2)c3sccc3n1		8.09	A2AAR bioactivity dataset
CHEMBL67994_105548	Nc1nc2c(cnn2CCc3ccc(O)cc3)c4nc(nn14)c5occc5		7.85	A2AAR bioactivity dataset
CHEMBL350261_274549	CCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n4nc(nc24)c5occc5)n1		6.95	A2AAR bioactivity dataset
CHEMBL349611_275346	CCCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n4nc(nc24)c5occc5)n1		7.04	A2AAR bioactivity dataset
CHEMBL423934_239176	CCCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1		7.02	A2AAR bioactivity dataset
CHEMBL422820_231184	COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1		6.91666666666667	A2AAR bioactivity dataset
CHEMBL359044_239616	CC(C)CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1		6.94	A2AAR bioactivity dataset
CHEMBL574323_568987	Cn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1		6.71	A2AAR bioactivity dataset
CHEMBL2181152_1441974	CC[C@@H](C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.57	A2AAR bioactivity dataset
CHEMBL2181151_1441973	CC[C@H](C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.61	A2AAR bioactivity dataset
CHEMBL2181150_1441972	CCC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.61	A2AAR bioactivity dataset
CHEMBL330286_149856	CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)n1		7.1	A2AAR bioactivity dataset
CHEMBL165620_275392	CCCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1		7.3	A2AAR bioactivity dataset
CHEMBL165560_274550	CCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n4nc(nc24)c5occc5)n1		7	A2AAR bioactivity dataset
CHEMBL424161_275114	CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1		6.96	A2AAR bioactivity dataset
CHEMBL350042_274548	CCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1		6.92	A2AAR bioactivity dataset
CHEMBL575604_569714	Cn1cc2c(nc(NC(=O)Cc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1		7.12	A2AAR bioactivity dataset
CHEMBL575204_569005	Cn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1		7.11	A2AAR bioactivity dataset
CHEMBL349019_274974	Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1		6.85	A2AAR bioactivity dataset
CHEMBL572765_275377	Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1		6.92	A2AAR bioactivity dataset
CHEMBL348925_275312	Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1		7	A2AAR bioactivity dataset
CHEMBL383689_339874	C[n+]1ccccc1NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5		7.19	A2AAR bioactivity dataset
CHEMBL167753_276054	Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1		6.75	A2AAR bioactivity dataset
CHEMBL164686_274831	Cn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1		6.85	A2AAR bioactivity dataset
CHEMBL1927436_1268392	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)Cc5ccccc5		7.02	A2AAR bioactivity dataset
CHEMBL203060_340196	Cn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n4nc(nc24)c5occc5)n1		7.13	A2AAR bioactivity dataset
CHEMBL534489_549353	Cn1cc2c(nc(NC(=O)Nc3cccnc3)n4nc(nc24)c5occc5)n1		6.855	A2AAR bioactivity dataset
CHEMBL204128_339871	C[n+]1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1		6.55	A2AAR bioactivity dataset
CHEMBL203660_339873	C[n+]1cccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)c1		7.38	A2AAR bioactivity dataset
CHEMBL409934_441867	CN1CCN(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4cccn4)CC1		7.27	A2AAR bioactivity dataset
CHEMBL350830_275395	CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1		7.18	A2AAR bioactivity dataset
CHEMBL1093431_622822	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccccc5		6.71	A2AAR bioactivity dataset
CHEMBL3087708_1605188	Cn1c(nc2c(NC(=O)Cc3ccccc3)ncnc12)c4occc4		6.96	A2AAR bioactivity dataset
CHEMBL1258418_707428	Nc1nc2c(cnn2CCCc3ccc(OCCC=C)cc3)c4nc(nn14)c5occc5		7.84	A2AAR bioactivity dataset
CHEMBL361687_309666	Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)cc4nc(nn14)c5occc5		8.82	A2AAR bioactivity dataset
CHEMBL165600_275456	CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1		7.4	A2AAR bioactivity dataset
CHEMBL3222084_1728501	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4oc(Cl)cc4		7.96	A2AAR bioactivity dataset
CHEMBL22113_26470	COc1ccc(NC(=O)Nc2nc3nn(C)c(SC)c3c4nc(nn24)c5occc5)cc1		7.76	A2AAR bioactivity dataset
CHEMBL203998_340190	Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3[O-])n4nc(nc24)c5occc5)n1		6.96	A2AAR bioactivity dataset
CHEMBL351075_274614	CCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n4nc(nc24)c5occc5)n1		7.92	A2AAR bioactivity dataset
CHEMBL352345_276124	CCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1		6.82	A2AAR bioactivity dataset
CHEMBL304726_103067	COc1ccc(NC(=O)Nc2nc3nn(CC=C)cc3c4nc(nn24)c5occc5)cc1		6.75	A2AAR bioactivity dataset
CHEMBL165044_276175	CCn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1		7.28	A2AAR bioactivity dataset
CHEMBL164685_276222	CCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1		7.22	A2AAR bioactivity dataset
CHEMBL164867_275511	CCn1cc2c(nc(NC(=O)Nc3ccc(cc3)S(=O)(=O)O)n4nc(nc24)c5occc5)n1		6.6	A2AAR bioactivity dataset
CHEMBL349240_274832	CCCCn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1		6.83	A2AAR bioactivity dataset
CHEMBL352073_276093	CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1		6.8	A2AAR bioactivity dataset
CHEMBL577183_568984	COc1ccc(NC(=O)Nc2nc3nn(C=C)cc3c4nc(nn24)c5occc5)cc1		6.75	A2AAR bioactivity dataset
CHEMBL348975_275493	CCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n4nc(nc24)c5occc5)n1		7.52	A2AAR bioactivity dataset
CHEMBL168018_276123	CCCn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1		7.21	A2AAR bioactivity dataset
CHEMBL118923_197514	Cn1cc2c(nc(NC(=O)Nc3ccncc3)n4nc(nc24)c5occc5)n1		7.08428571428571	A2AAR bioactivity dataset
CHEMBL164992_276092	COc1cccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)c1		6.8	A2AAR bioactivity dataset
CHEMBL480749_475257	COCCOc1ccc(cc1)N2CCN(CCNc3cc4nc(nn4c(N)n3)c5occc5)CC2		8.02	A2AAR bioactivity dataset
CHEMBL352796_276022	CCn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1		7.4	A2AAR bioactivity dataset
CHEMBL164281_276027	Cn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1		6.7	A2AAR bioactivity dataset
CHEMBL382357_340195	Cn1cc2c(nc(NC(=O)Nc3cc[n+]([O-])cc3)n4nc(nc24)c5occc5)n1		6.82	A2AAR bioactivity dataset
CHEMBL351211_274830	COc1ccccc1NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5		6.75	A2AAR bioactivity dataset
CHEMBL260557_427426	Nc1nc(c2occc2)c3cn[nH]c3n1		7.32	A2AAR bioactivity dataset
CHEMBL3222088_1728505	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(Br)cc4		7.52	A2AAR bioactivity dataset
LUF6126	Nc1nc(cc(c2cccc(OC(F)(F)F)c2)c1C#N)c3occc3		6.58169870868025	A2AAR bioactivity dataset
CHEMBL3222082_1728498	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(Cl)cc4		7.34	A2AAR bioactivity dataset
CHEMBL611335_591863	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccc(C)n3C		8.3	A2AAR bioactivity dataset
CHEMBL491097_457037	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(Nc5cccnc5)nc24		6.96	A2AAR bioactivity dataset
CHEMBL261534_427792	Cc1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1		8.22	A2AAR bioactivity dataset
CHEMBL2151132_1421796	COc1ccccc1NC(=O)Nc2nc(n[nH]2)c3ccccc3		6.7	A2AAR bioactivity dataset
CHEMBL596308_591855	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccc[nH]3		8.7	A2AAR bioactivity dataset
CHEMBL3222100_1728517	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4cocn4		6.62	A2AAR bioactivity dataset
CHEMBL373700_373013	Nc1nc(nc2nc(nn12)c3occc3)N4CCN5C[C@@H](COc6cccc(F)c6)CC[C@H]5C4		9.7	A2AAR bioactivity dataset
CHEMBL3222057_1728473	Cc1oc(cc1)c2nc(N)c3cc(CN4CCc5ccccc5C4)sc3n2		6.7	A2AAR bioactivity dataset
CHEMBL198200_329554	Cn1c(nc2c(N)nccc12)n3nccn3		7.29	A2AAR bioactivity dataset
CHEMBL406921_439975	Cc1oc(cc1)c2nc(NC(=O)CN3CCCOCC3)cc(n2)n4nc(C)cc4C		8.22	A2AAR bioactivity dataset
CHEMBL457546_495820	O=C(c1ccccc1)c2sc(nc2c3occc3)N(Cc4occc4)Cc5ccccc5		7.06	A2AAR bioactivity dataset
CHEMBL3596514_1953458	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnn(C)c5)nc23		7.61	A2AAR bioactivity dataset
CHEMBL515526_496798	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccccc3O		8.72	A2AAR bioactivity dataset
CHEMBL258960_427466	Nc1nc(c2cncs2)c3ncn(C(=O)NCc4ccccc4)c3n1		7.25	A2AAR bioactivity dataset
CHEMBL594677_591697	CCc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3		7.04	A2AAR bioactivity dataset
CHEMBL399529_418970	Nc1cc(nc(n1)c2occc2)n3cccn3		8.54	A2AAR bioactivity dataset
CHEMBL3394262_1828076	CCCN(CCCNc1nc(Oc2ccc(CCNc3nc(N)n4nc(nc4n3)c5occc5)cc2)nc(n1)N6CCOCC6)CCc7cccc8NC(=O)Cc78		6.92	A2AAR bioactivity dataset
CHEMBL3222079_1728495	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4oc(cc4)C(F)F		7.37	A2AAR bioactivity dataset
CHEMBL486162_516777	CN1CCN(CC1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C		9.15	A2AAR bioactivity dataset
CHEMBL611020_591832	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccc(C)c(C)n3		8.52	A2AAR bioactivity dataset
CHEMBL1671931_1068955	CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)c(Cl)c1		6.75	A2AAR bioactivity dataset
CHEMBL3798383_2083689	Nc1nc(nc2cn(Cc3ccccc3O)nc12)c4occc4		7.77	A2AAR bioactivity dataset
CHEMBL1671937_1068961	Cc1cc(cc(Cl)c1NC(=O)CC(C)(C)C)C(=O)Nc2nccs2		7.5	A2AAR bioactivity dataset
CHEMBL3694780_2028027	CCSc1nc(nc(N)c1Br)n2cccn2		8.1	A2AAR bioactivity dataset
CHEMBL1671928_1068952	CC(C)(C)CNC(=O)c1ccc(cc1)C(=O)Nc2nccs2		6.96	A2AAR bioactivity dataset
CHEMBL409230_440475	CC(C)O[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		7.07	A2AAR bioactivity dataset
CHEMBL488797_516737	COc1ccccc1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		8.7	A2AAR bioactivity dataset
CHEMBL270355_440545	CN(C)[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		8.4	A2AAR bioactivity dataset
CHEMBL271606_440547	CN(C)[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1		8.43	A2AAR bioactivity dataset
CHEMBL193761_325097	Nc1nc(c2occc2)c3ncn(CCCc4ccccc4)c3n1		8.17	A2AAR bioactivity dataset
CHEMBL194383_325070	Nc1nc(c2occc2)c3ncn(CCc4ccccc4)c3n1		6.57	A2AAR bioactivity dataset
CHEMBL457579_496535	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCOCC3		6.5	A2AAR bioactivity dataset
CHEMBL3596509_1953453	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccncc5)nc23		7.03	A2AAR bioactivity dataset
LUF5747	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CC4		6.64187471472335	A2AAR bioactivity dataset
CHEMBL1671916_1068940	Cc1ccccc1C(=O)Nc2ccc(cc2)C(=O)Nc3nccs3		6.66	A2AAR bioactivity dataset
CHEMBL1171164_647671	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12		8.52	A2AAR bioactivity dataset
CHEMBL406499_427420	Nc1nc(c2occc2)c3cc[nH]c3n1		6.62	A2AAR bioactivity dataset
CHEMBL3222083_1728499	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4oc(Cl)cc4		7.44	A2AAR bioactivity dataset
CHEMBL3100166_1610952	Cc1cc(C)n(n1)c2nc(Nc3cnccn3)cc(n2)n4cccn4		7.37	A2AAR bioactivity dataset
CHEMBL3222086_1728503	Nc1nc(nc2sc(CN3CCC(F)(F)C3)cc12)c4oc(Cl)cc4		7.8	A2AAR bioactivity dataset
CHEMBL405234_428288	OCCNc1nc(C(=O)c2cccs2)c3sccc3n1		8.37	A2AAR bioactivity dataset
CHEMBL3100164_1610950	Cc1cc(C)n(n1)c2nc(Nc3ccccn3)cc(n2)n4cccn4		8.04	A2AAR bioactivity dataset
CHEMBL3222085_1728502	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4oc(Cl)cc4		8	A2AAR bioactivity dataset
CHEMBL2377230_1559075	Cc1csc(n1)c2nc(N)c3cc(Cc4ccccc4)sc3n2		7.79	A2AAR bioactivity dataset
CHEMBL3222092_1728509	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4occn4		6.62	A2AAR bioactivity dataset
CHEMBL3222095_1728512	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4nc(C)cs4		7.05	A2AAR bioactivity dataset
CHEMBL508555_495760	CN(Cc1occc1)c2nc(c3occc3)c(s2)C(=O)c4ccccc4		6.8	A2AAR bioactivity dataset
CHEMBL3217800_1728500	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4oc(Cl)cc4		8.04	A2AAR bioactivity dataset
CHEMBL1170367_648112	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12		7.29	A2AAR bioactivity dataset
CHEMBL3222081_1728497	Nc1nc(nc2sc(CN3CCCCCC3)cc12)c4oc(Cl)cc4		7.48	A2AAR bioactivity dataset
CHEMBL3222080_1728496	Nc1nc(nc2sc(CN3CCCC3)cc12)c4oc(Cl)cc4		7.65	A2AAR bioactivity dataset
CHEMBL3222087_1728504	Nc1nc(nc2sc(CN3CCCC3)cc12)c4oc(Br)cc4		7.65	A2AAR bioactivity dataset
CHEMBL3098227_1608993	COC[C@H]1CCCN1c2cc(Nc3cnccn3)nc(n2)n4nc(C)cc4C		7.16	A2AAR bioactivity dataset
CHEMBL3222089_1728506	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4oc(Br)cc4		7.92	A2AAR bioactivity dataset
CHEMBL2377236_1559081	Cc1csc(n1)c2nc(N)c3cc(sc3n2)C4(CC4)c5ccccc5		6.97	A2AAR bioactivity dataset
CHEMBL272889_441202	CN1CCN(CC(=O)Nc2cc(nc(n2)n3nc(C)cc3C)c4ocnc4C)CC1		6.72	A2AAR bioactivity dataset
CHEMBL195543_325221	Nc1nc(c2occc2)c3ncn(Cc4cc5OCOc5cc4Cl)c3n1		8.2	A2AAR bioactivity dataset
CHEMBL272825_441469	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nccc4C)CC1		7.85	A2AAR bioactivity dataset
CHEMBL3222091_1728508	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4occn4		6.62	A2AAR bioactivity dataset
CHEMBL2377235_1559080	Cc1csc(n1)c2nc(N)c3cc(sc3n2)C(=C)c4ccccc4		7.51	A2AAR bioactivity dataset
CHEMBL469963_516974	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(O)c3		8.7	A2AAR bioactivity dataset
CHEMBL608093_591756	Nc1nc(cc(n1)c2ccccc2C#N)C(=O)NCc3ccccn3		6.59	A2AAR bioactivity dataset
CHEMBL459312_471444	Nc1nc(c2occc2)c3nn[nH]c3n1		6.71	A2AAR bioactivity dataset
CHEMBL2377228_1559073	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4occn4		8.33	A2AAR bioactivity dataset
CHEMBL1671923_1068947	CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc2ncc(Cl)s2		7.55	A2AAR bioactivity dataset
CHEMBL611048_591921	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cscn3		8.19	A2AAR bioactivity dataset
CHEMBL3222097_1728514	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4ccon4		6.89	A2AAR bioactivity dataset
CHEMBL594454_591906	CCCn1ccnc1CNC(=O)c2cc(nc(N)n2)c3oc(C)cc3		8.22	A2AAR bioactivity dataset
LUF6081	Nc1nc(cc(c2cccs2)c1C#N)c3ccccc3		7.26600071346161	A2AAR bioactivity dataset
CHEMBL1081041_613183	O=C(Nc1ccc(c2ccncc2)c(n1)c3ccncc3)C4CC4		6.79	A2AAR bioactivity dataset
CHEMBL2377104_1558948	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ncccn4		7.77	A2AAR bioactivity dataset
LUF6039	Nc1nc(cc(c2occc2)c1C#N)c3ccccc3		7.71444269099223	A2AAR bioactivity dataset
LUF6051	Nc1nc(cc(c2ccccc2)c1C#N)c3cccs3		7.05749589383192	A2AAR bioactivity dataset
LUF6052	Nc1nc(cc(c2ccccc2)c1C#N)c3occc3		7.97881070093006	A2AAR bioactivity dataset
CHEMBL2377106_1558950	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccc(Cl)n4		6.76	A2AAR bioactivity dataset
CHEMBL3765424_2068987	Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)NCCCCCc4ccccc4)c5cccc(F)c5n1		8.16	A2AAR bioactivity dataset
CHEMBL1091031_622749	Cn1cc2c(nc(N)n3nc(nc23)c4ccccc4)n1		6.92	A2AAR bioactivity dataset
CHEMBL3314874_1781598	COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c4nc(nn24)c5occc5)cc1OC		7.19	A2AAR bioactivity dataset
CHEMBL22822_28707	N\C(=N\O)\c1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		8.22	A2AAR bioactivity dataset
CHEMBL1771806_1144121	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)O)cc3)c4nc(nn14)c5occc5		7.99	A2AAR bioactivity dataset
CHEMBL22881_27906	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)NCC(=O)O)c4nc(nn14)c5occc5		7.3	A2AAR bioactivity dataset
CHEMBL479784_468185	Nc1nc2c(cnn2CCc3ccc4nc(ccc4c3)N5CCOCC5)c6nc(nn16)c7occc7		8.75	A2AAR bioactivity dataset
CHEMBL22355_28136	Nc1nc2c(cnn2CCCc3ccc4O[C@H](Oc4c3)C(=O)O)c5nc(nn15)c6occc6		7.23	A2AAR bioactivity dataset
CHEMBL281626_28190	Nc1nc2c(cnn2CCCc3ccc4OC(Oc4c3)(C(=O)O)C(=O)O)c5nc(nn15)c6occc6		6.92	A2AAR bioactivity dataset
CHEMBL574701_570247	Nc1nc2c(cnn2CCCc3ccc4O[C@@H](Oc4c3)C(=O)O)c5nc(nn15)c6occc6		7.23	A2AAR bioactivity dataset
CHEMBL1258526_707537	Nc1nc2c(cnn2CCCc3ccc(OCCO)cc3)c4nc(nn14)c5occc5		7.62	A2AAR bioactivity dataset
CHEMBL577401_570245	Nc1nc2c(cnn2CCCc3ccc4OCOc4c3S(=O)(=O)O)c5nc(nn15)c6occc6		7.13	A2AAR bioactivity dataset
CHEMBL481770_467970	Nc1nc2c(cnn2CCc3ccc(cc3)c4ccc(OC(F)(F)F)cc4)c5nc(nn15)c6occc6		8.11	A2AAR bioactivity dataset
CHEMBL470088_447624	Nc1nc2c(cnn2CCN3CCc4ncc(Br)cc4C3)c5nc(nn15)c6occc6		8.8	A2AAR bioactivity dataset
CHEMBL240846_410129	COCCCOc1ccc(cc1)N2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CC2		9.22	A2AAR bioactivity dataset
CHEMBL470089_447625	COCCOc1cnc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc2c1		8.51	A2AAR bioactivity dataset
CHEMBL416684_106023	Nc1nc2c(cnn2Cc3ccc(O)cc3)c4nc(nn14)c5occc5		6.83	A2AAR bioactivity dataset
CHEMBL482078_467898	Nc1nc2c(cnn2CCc3ccc(cc3)c4ccccc4)c5nc(nn15)c6occc6		8.96	A2AAR bioactivity dataset
CHEMBL472110_448778	Nc1nc2c(cnn2CCN3CCc4ccccc4CC3)c5nc(nn15)c6occc6		8.7	A2AAR bioactivity dataset
CHEMBL307748_105179	Nc1nc2c(cnn2CCCc3ccc4OCOc4c3)c5nc(nn15)c6occc6		8.48	A2AAR bioactivity dataset
CHEMBL521438_467899	COc1ccc(cc1)c2ccc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2		9.3	A2AAR bioactivity dataset
CHEMBL22241_28135	Nc1nc2c(cnn2CCCc3ccc(cc3)[N+](=O)[O-])c4nc(nn14)c5occc5		9	A2AAR bioactivity dataset
CHEMBL1258192_707199	CC(C)Oc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		7.88	A2AAR bioactivity dataset
CHEMBL481771_467972	COc1ccc(cn1)c2ccc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2		8.72	A2AAR bioactivity dataset
CHEMBL513364_447622	Cc1cnc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc2c1		8.7	A2AAR bioactivity dataset
CHEMBL22200_28692	CCOC(=O)COc1ccc(CCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		9.37	A2AAR bioactivity dataset
CHEMBL480177_468110	COCCOCc1ccc2cc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)ccc2n1		8.55	A2AAR bioactivity dataset
CHEMBL1258642_707654	CS(=O)(=O)OCCOc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		7.34	A2AAR bioactivity dataset
CHEMBL469876_447697	COc1ccc2CN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc2c1		8.27	A2AAR bioactivity dataset
CHEMBL1771804_1144119	Nc1nc2c(cnn2CCCc3ccc(OCCCF)cc3)c4nc(nn14)c5occc5		7.27	A2AAR bioactivity dataset
CHEMBL1771805_1144120	COC(=O)COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		7.02	A2AAR bioactivity dataset
CHEMBL471924_448776	COc1cccc2CN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc12		8.22	A2AAR bioactivity dataset
CHEMBL1935768_1273250	Cn1ncc2nc(NC3CCCCC3)n4nc(nc4c12)c5occc5		6.92	A2AAR bioactivity dataset
CHEMBL469874_447696	COCCOc1cccc2CN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc12		8.15	A2AAR bioactivity dataset
CHEMBL481146_468111	COCCOC(C)c1ccc2cc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)ccc2n1		8.82	A2AAR bioactivity dataset
CHEMBL240847_410130	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(OCCOC5CC5)cc4)c6nc(nn16)c7occc7		9.22	A2AAR bioactivity dataset
CHEMBL481736_474923	COc1ccc(CCN(C)c2cc3nc(nn3c(N)n2)c4occc4)cc1		8.75	A2AAR bioactivity dataset
CHEMBL393410_410124	COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CC2)c(F)c1		9.4	A2AAR bioactivity dataset
CHEMBL3314901_1781626	CCOC(=O)c1cnc(NCc2ccc(cc2)c3ccccc3)n4nc(nc14)c5occc5		6.73	A2AAR bioactivity dataset
CHEMBL3314891_1781616	CCCCC(CC)CNc1ncc(C(=O)OCC)c2nc(nn12)c3occc3		6.67	A2AAR bioactivity dataset
CHEMBL3314896_1781621	CCOC(=O)c1cnc(NCc2ccc(C)cc2)n3nc(nc13)c4occc4		6.91	A2AAR bioactivity dataset
CHEMBL3314911_1781636	CCOC(=O)c1cnc(NC2CCCCC2)n3nc(nc13)c4occc4		7.23	A2AAR bioactivity dataset
CHEMBL3314908_1781633	CCOC(=O)c1cnc(NCCOC)n2nc(nc12)c3occc3		6.54	A2AAR bioactivity dataset
CHEMBL3314903_1781628	CCOC(=O)c1cnc(NC2CCC2)n3nc(nc13)c4occc4		7.54	A2AAR bioactivity dataset
CHEMBL3314904_1781629	CCOC(=O)c1cnc(NC2CCCCCC2)n3nc(nc13)c4occc4		6.63	A2AAR bioactivity dataset
CHEMBL471923_448775	Nc1nc2c(cnn2CCN3Cc4ccccc4C3)c5nc(nn15)c6occc6		7.83	A2AAR bioactivity dataset
CHEMBL281601_29101	NC(=N)c1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		8.36	A2AAR bioactivity dataset
CHEMBL3314873_1781597	CNC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n3nc(nc13)c4occc4		7.59	A2AAR bioactivity dataset
CHEMBL481132_468042	Nc1nc2c(cnn2CCc3ccc(cc3)c4cnccn4)c5nc(nn15)c6occc6		9.05	A2AAR bioactivity dataset
CHEMBL1258525_707536	Nc1nc2c(cnn2CCCc3ccc(OCCc4ccccc4)cc3)c5nc(nn15)c6occc6		7.1	A2AAR bioactivity dataset
CHEMBL442338_28693	CCOC(=O)c1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		8.4	A2AAR bioactivity dataset
CHEMBL1258076_707082	CCOc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		7.36	A2AAR bioactivity dataset
CHEMBL278812_27715	Nc1nc2c(cnn2CCCc3ccc(cc3)N(CCO)CCO)c4nc(nn14)c5occc5		8.96	A2AAR bioactivity dataset
CHEMBL22974_29169	Nc1nc2c(cnn2CCCc3cc4OCOc4cc3S(=O)(=O)O)c5nc(nn15)c6occc6		7.13	A2AAR bioactivity dataset
CHEMBL1258307_707316	Nc1nc2c(cnn2CCCc3ccc(OCC=C)cc3)c4nc(nn14)c5occc5		8.05	A2AAR bioactivity dataset
CHEMBL240211_410078	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(cc4)C#N)c5nc(nn15)c6occc6		8.68	A2AAR bioactivity dataset
CHEMBL240212_410079	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(F)cc4)c5nc(nn15)c6occc6		9	A2AAR bioactivity dataset
CHEMBL240624_410123	COCCOc1ccc(cc1)N2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CC2		8.82375	A2AAR bioactivity dataset
CHEMBL240213_410080	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(Cl)cc4)c5nc(nn15)c6occc6		9.3	A2AAR bioactivity dataset
CHEMBL241109_410082	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(F)cc4F)c5nc(nn15)c6occc6		9.22	A2AAR bioactivity dataset
CHEMBL69794_106065	COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1OC		8.57	A2AAR bioactivity dataset
CHEMBL2112948_1385199	N\C(=N/O)\c1ccc(CCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		9.75	A2AAR bioactivity dataset
CHEMBL519282_468043	Nc1nc2c(cnn2CCc3cccc(c3)c4cccnc4)c5nc(nn15)c6occc6		8.26	A2AAR bioactivity dataset
CHEMBL136689_227480	COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		8.96166666666667	A2AAR bioactivity dataset
CHEMBL1258077_707083	Nc1nc2c(cnn2CCCc3ccc(OCCF)cc3)c4nc(nn14)c5occc5		7.91	A2AAR bioactivity dataset
CHEMBL1671921_1068945	CC(C)CC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		7.14	A2AAR bioactivity dataset
CHEMBL1258191_707198	CCCOc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		7.93	A2AAR bioactivity dataset
CHEMBL137950_230877	Clc1cccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)c1		6.97333333333333	A2AAR bioactivity dataset
CHEMBL240625_410125	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(OCCO)cc4)c5nc(nn15)c6occc6		9.22	A2AAR bioactivity dataset
CHEMBL392475_410127	CC(=O)COc1ccc(cc1)N2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CC2		9.1	A2AAR bioactivity dataset
CHEMBL241110_410083	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(F)c(F)c4)c5nc(nn15)c6occc6		8.85	A2AAR bioactivity dataset
CHEMBL239809_410086	Nc1nc2c(cnn2CCN3CCN(CC3)c4c(F)cc(F)cc4F)c5nc(nn15)c6occc6		8.96	A2AAR bioactivity dataset
CHEMBL240647_410128	CS(=O)COc1ccc(cc1)N2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CC2		8.66	A2AAR bioactivity dataset
CHEMBL2323587_1517747	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(OCC(=O)O)cc4)c5nc(nn15)c6occc6		8.85	A2AAR bioactivity dataset
CHEMBL3314876_1781601	CCOC(=O)c1cnc(N)n2nc(nc12)c3occc3		8.48	A2AAR bioactivity dataset
LUF7505	Nc1ncc(C(=O)NCCc2ccccc2)c3nc(nn13)c4occc4		8.15490195998574	A2AAR bioactivity dataset
CHEMBL3314894_1781619	CCOC(=O)c1cnc(NCC2CCCCC2)n3nc(nc13)c4occc4		7.21	A2AAR bioactivity dataset
CHEMBL3314893_1781618	CCOC(=O)c1cnc(NC2CCCC2)n3nc(nc13)c4occc4		7.36	A2AAR bioactivity dataset
CHEMBL3314892_1781617	CCOC(=O)c1cnc(NC2CC2)n3nc(nc13)c4occc4		7.43	A2AAR bioactivity dataset
CHEMBL3314889_1781614	CCCCCNc1ncc(C(=O)OCC)c2nc(nn12)c3occc3		7.3	A2AAR bioactivity dataset
CHEMBL1935761_1273243	CCCn1cc2nc(N)n3nc(nc3c2n1)c4occc4		7.77	A2AAR bioactivity dataset
CHEMBL1650384_1062101	CC(=O)Nc1cc(nc(n1)c2occc2)c3occc3		8.09	A2AAR bioactivity dataset
CHEMBL1650387_1062104	CC(=O)Nc1cc(nc(n1)c2cccs2)c3cccs3		7.61	A2AAR bioactivity dataset
CHEMBL469674_447792	COc1ccc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc2c1		8.5	A2AAR bioactivity dataset
CHEMBL472111_448779	Nc1nc2c(cnn2CCN3CCc4ccc(cc4CC3)[N+](=O)[O-])c5nc(nn15)c6occc6		9.16	A2AAR bioactivity dataset
CHEMBL469673_447791	COc1ccc2CN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CCc2c1		8.6	A2AAR bioactivity dataset
CHEMBL471975_475117	COc1ccc(CN(C)c2cc3nc(nn3c(N)n2)c4occc4)cc1		7.34	A2AAR bioactivity dataset
CHEMBL1935744_1273226	CCCn1cc2nc(N)n3nc(nc3c2c1)c4occc4		7.52	A2AAR bioactivity dataset
CHEMBL3752342_2057894	O=C(Nc1nc(NCc2ccccc2)nc3nc(nn13)c4occc4)c5ccccc5		7.02	A2AAR bioactivity dataset
CHEMBL520782_468045	Cc1ccc2cc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)ccc2n1		8.62	A2AAR bioactivity dataset
CHEMBL512891_448777	COCCOc1ccc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc2c1		8.29	A2AAR bioactivity dataset
CHEMBL516753_468184	CC(N1CCOCC1)c2ccc3cc(CCn4ncc5c4nc(N)n6nc(nc56)c7occc7)ccc3n2		8.89	A2AAR bioactivity dataset
CHEMBL520766_474922	COc1ccc(CCNc2cc3nc(nn3c(N)n2)c4occc4)cc1		8.24	A2AAR bioactivity dataset
CHEMBL511413_472368	CC(=O)Nc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1		6.94	A2AAR bioactivity dataset
CHEMBL3314914_1781639	CCOC(=O)c1cnc(NOC)n2nc(nc12)c3occc3		6.68	A2AAR bioactivity dataset
CHEMBL263372_433000	O=C(CCc1ccccc1)Nc2nc3ccccc3n4nc(nc24)c5occc5		7.2	A2AAR bioactivity dataset
CHEMBL513030_447700	Nc1nc2c(cnn2CCN3CCc4ncncc4C3)c5nc(nn15)c6occc6		8.21	A2AAR bioactivity dataset
CHEMBL1935752_1273234	Cn1ncc2nc(N)n3nc(nc3c12)c4occc4		8.44	A2AAR bioactivity dataset
CHEMBL519271_474920	COCCN(CCc1ccc(F)cc1)c2cc3nc(nn3c(N)n2)c4occc4		9	A2AAR bioactivity dataset
CHEMBL1771811_1144126	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)NCCNC(=O)CCCCC#C)cc3)c4nc(nn14)c5occc5		7.12	A2AAR bioactivity dataset
CHEMBL248299_407641	Nc1nc2c(ncn2CCN3CCOCC3)c4nc(nn14)c5occc5		8.2	A2AAR bioactivity dataset
CHEMBL1935762_1273244	Nc1nc2cn(CCc3ccccc3)nc2c4nc(nn14)c5occc5		8.04	A2AAR bioactivity dataset
CHEMBL16687_18409	Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4		9.19076923076923	A2AAR bioactivity dataset
CHEMBL1650388_1062105	CCC(=O)Nc1cc(nc(n1)c2cccs2)c3cccs3		6.94	A2AAR bioactivity dataset
CHEMBL1650386_1062103	CCCC(=O)Nc1cc(nc(n1)c2occc2)c3occc3		8.24	A2AAR bioactivity dataset
CHEMBL1650385_1062102	CCC(=O)Nc1cc(nc(n1)c2occc2)c3occc3		8.19	A2AAR bioactivity dataset
CHEMBL1650389_1062106	CCCC(=O)Nc1cc(nc(n1)c2cccs2)c3cccs3		6.82	A2AAR bioactivity dataset
CHEMBL405789_427381	Nc1nc(c2occc2)c3cnn(CC4CCCCC4)c3n1		7.935	A2AAR bioactivity dataset
CHEMBL3754417_2057897	O=C(Cc1ccccc1)Nc2nc(NC3CCCCC3)nc4nc(nn24)c5occc5		7.63	A2AAR bioactivity dataset
CHEMBL471976_475118	COc1ccc(CCCN(C)c2cc3nc(nn3c(N)n2)c4occc4)cc1		8.24	A2AAR bioactivity dataset
CHEMBL1093271_622935	CCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4		8.45	A2AAR bioactivity dataset
CHEMBL248298_407640	CCCn1cnc2c1nc(N)n3nc(nc23)c4occc4		8.23	A2AAR bioactivity dataset
CHEMBL245645_407644	Nc1nc2c(ncn2Cc3ccccc3)c4nc(nn14)c5occc5		8.82	A2AAR bioactivity dataset
CHEMBL411319_432999	O=C(Cc1ccccc1)Nc2nc3ccccc3n4nc(nc24)c5occc5		6.8	A2AAR bioactivity dataset
CHEMBL481147_468112	Nc1nc2c(cnn2CCc3ccc4nc(CN5CCOCC5)ccc4c3)c6nc(nn16)c7occc7		8.64	A2AAR bioactivity dataset
CHEMBL481956_468109	CCc1ccc2cc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)ccc2n1		8.57	A2AAR bioactivity dataset
CHEMBL1096410_625942	O=C(Nc1ccccc1)Nc2nc(nc3nn(CCc4ccccc4)cc23)c5ccccc5		7.02	A2AAR bioactivity dataset
CHEMBL1935746_1273228	Nc1nc2cn(CCCc3ccccc3)cc2c4nc(nn14)c5occc5		7.3	A2AAR bioactivity dataset
CHEMBL1935745_1273227	Nc1nc2cn(CCc3ccccc3)cc2c4nc(nn14)c5occc5		8.41	A2AAR bioactivity dataset
CHEMBL411482_433031	CC(=O)Nc1nc2ccccc2n3nc(nc13)c4occc4		6.7	A2AAR bioactivity dataset
CHEMBL3087712_1605192	Cc1ccc(COc2ccc(CC(=O)Nc3ncnc4c3nc(c5occc5)n4C)cc2)cc1		7.05	A2AAR bioactivity dataset
CHEMBL3314871_1781595	CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n3nc(nc13)c4occc4		6.94	A2AAR bioactivity dataset
CHEMBL1258306_707315	CCC(C)Oc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		7.66	A2AAR bioactivity dataset
CHEMBL1258419_707429	Nc1nc2c(cnn2CCCc3ccc(O\C=C\c4ccccc4)cc3)c5nc(nn15)c6occc6		6.51	A2AAR bioactivity dataset
CHEMBL469877_447698	Nc1nc2c(cnn2CCN3CCc4ccccc4C3)c5nc(nn15)c6occc6		8.39	A2AAR bioactivity dataset
CHEMBL3754704_2057895	CNc1nc(NC(=O)Cc2ccccc2)n3nc(nc3n1)c4occc4		6.52	A2AAR bioactivity dataset
CHEMBL279062_28137	CCOC(=O)[C@@H]1Oc2ccc(CCCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2O1		8.26	A2AAR bioactivity dataset
CHEMBL469893_447623	Nc1nc2c(cnn2CCN3CCc4ncc(cc4C3)C5CC5)c6nc(nn16)c7occc7		8.72	A2AAR bioactivity dataset
CHEMBL472114_448834	COc1ccc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CCc2c1		8.72	A2AAR bioactivity dataset
CHEMBL572411_570244	CCOC(=O)COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		9.37	A2AAR bioactivity dataset
CHEMBL573554_570246	CCOC(=O)[C@H]1Oc2ccc(CCCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2O1		8.26	A2AAR bioactivity dataset
CHEMBL471553_448835	COCCOc1ccc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CCc2c1		8.7	A2AAR bioactivity dataset
CHEMBL510959_447789	COc1cc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)C(Cc7ccccc7)c2cc1OC		8.64	A2AAR bioactivity dataset
CHEMBL3314899_1781624	CCOC(=O)c1cnc(NCc2ccc(Cl)cc2)n3nc(nc13)c4occc4		7.14	A2AAR bioactivity dataset
CHEMBL67026_105991	Nc1nc2c(cnn2CCCc3ccc(O)cc3)c4nc(nn14)c5occc5		8.07	A2AAR bioactivity dataset
CHEMBL3087711_1605191	Cn1c(nc2c(NC(=O)Cc3ccc(OCc4ccccc4)cc3)ncnc12)c5occc5		7.3	A2AAR bioactivity dataset
CHEMBL3314898_1781623	CCOC(=O)c1cnc(NCc2ccc(F)cc2)n3nc(nc13)c4occc4		7.41	A2AAR bioactivity dataset
CHEMBL22191_28629	Nc1nc2c(cnn2CCCc3ccc(cc3)C#N)c4nc(nn14)c5occc5		7.07	A2AAR bioactivity dataset
CHEMBL3314897_1781622	CCOC(=O)c1cnc(NCc2ccc(OC)cc2)n3nc(nc13)c4occc4		6.85	A2AAR bioactivity dataset
CHEMBL63520_105263	Nc1nc2c(cnn2CCCc3ccc(O)c(O)c3)c4nc(nn14)c5occc5		7.22	A2AAR bioactivity dataset
CHEMBL1771808_1144123	NCCNCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		7.97	A2AAR bioactivity dataset
CHEMBL470087_447788	COc1cc2CC(C)N(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc2cc1OC		8.72	A2AAR bioactivity dataset
CHEMBL469879_447702	Nc1nc2c(cnn2CCN3CCc4ncc(cc4C3)c5ccccc5)c6nc(nn16)c7occc7		7.75	A2AAR bioactivity dataset
CHEMBL519111_467973	Cc1ccc(cn1)c2ccc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2		9.22	A2AAR bioactivity dataset
CHEMBL1927634_1268592	Nc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4		7.36	A2AAR bioactivity dataset
CHEMBL1092271_623027	C=CCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4		10.8	A2AAR bioactivity dataset
CHEMBL3753604_2057891	CNc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4		6.71	A2AAR bioactivity dataset
CHEMBL512133_447790	COCCOc1cccc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc12		8.82	A2AAR bioactivity dataset
CHEMBL472112_448780	Nc1nc2c(cnn2CCN3CCc4ccc(Br)cc4CC3)c5nc(nn15)c6occc6		8.96	A2AAR bioactivity dataset
CHEMBL512892_448833	Nc1nc2c(cnn2CCN3CCc4ccc(Cl)cc4CC3)c5nc(nn15)c6occc6		8.48	A2AAR bioactivity dataset
CHEMBL282888_28631	Nc1nc2c(cnn2CCCc3ccc4OC(CO)(CO)Oc4c3)c5nc(nn15)c6occc6		9.72	A2AAR bioactivity dataset
CHEMBL3753079_2057898	O=C(Cc1ccccc1)Nc2nc(NCc3ccccc3)nc4nc(nn24)c5occc5		8.27	A2AAR bioactivity dataset
CHEMBL2181142_1441964	Cn1cc2c(nc(NCCO)n3nc(nc23)c4occc4)n1		6.8	A2AAR bioactivity dataset
CHEMBL481737_474921	COc1ccc(CCOc2cc3nc(nn3c(N)n2)c4occc4)cc1		8.55	A2AAR bioactivity dataset
CHEMBL475445_474985	COc1ccc(CCSc2cc3nc(nn3c(N)n2)c4occc4)cc1		8.8	A2AAR bioactivity dataset
CHEMBL3087710_1605190	Cn1c(nc2c(NC(=O)C(c3ccccc3)c4ccccc4)ncnc12)c5occc5		7.23	A2AAR bioactivity dataset
CHEMBL1771807_1144122	NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		8.17	A2AAR bioactivity dataset
CHEMBL511446_447701	Nc1nc2c(cnn2CCN3CCc4nc(ccc4C3)C(F)(F)F)c5nc(nn15)c6occc6		8.3	A2AAR bioactivity dataset
CHEMBL482138_468183	Nc1nc2c(cnn2CCc3ccc4nc(ccc4c3)C(=O)N5CCOCC5)c6nc(nn16)c7occc7		8.8	A2AAR bioactivity dataset
CHEMBL520286_475119	CN(CCc1ccc(F)cc1)c2cc3nc(nn3c(N)n2)c4occc4		8.7	A2AAR bioactivity dataset
CHEMBL482161_475120	CCN(CCc1ccc(F)cc1)c2cc3nc(nn3c(N)n2)c4occc4		8.52	A2AAR bioactivity dataset
CHEMBL1927435_1268391	CCCCC(=O)N1CCN(CC1)c2nc(N)n3nc(nc3n2)c4occc4		6.91	A2AAR bioactivity dataset
CHEMBL135719_224479	O=C(Cc1cccc2ccccc12)Nc3nc4nn(CCc5ccccc5)cc4c6nc(nn36)c7occc7		7.26	A2AAR bioactivity dataset
CHEMBL577588_568988	CC(C)CCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1		6.8	A2AAR bioactivity dataset
CHEMBL3314880_1781605	O=C(Nc1ccccc1)Nc2ncc(C(=O)NCCc3ccccc3)c4nc(nn24)c5occc5		6.7	A2AAR bioactivity dataset
CHEMBL21910_26358	COc1ccc(CC(=O)Nc2nc3nn(C)c(SC)c3c4nc(nn24)c5occc5)cc1		7.82	A2AAR bioactivity dataset
CHEMBL572906_568643	CCCCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1		6.94	A2AAR bioactivity dataset
CHEMBL575197_568991	O=C(Cc1cccs1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6		8.06	A2AAR bioactivity dataset
CHEMBL572654_569002	CCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1		7.15	A2AAR bioactivity dataset
CHEMBL574489_569716	CCCCn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1		8.38	A2AAR bioactivity dataset
CHEMBL575605_569715	O=C(Cc1ccc2ccccc2c1)Nc3nc4nn(CCCc5ccccc5)cc4c6nc(nn36)c7occc7		7.13	A2AAR bioactivity dataset
CHEMBL367773_298314	CC(C)CCn1cc2c(nc(NC(=O)CCCNC(=O)OC(C)(C)C)n3nc(nc23)c4occc4)n1		6.53	A2AAR bioactivity dataset
CHEMBL2180940_1441760	Cn1cc2c(nc(NCCc3ccccc3)n4nc(nc24)c5occc5)n1		7.34	A2AAR bioactivity dataset
CHEMBL2180935_1441755	Cn1cc2c(nc(NCc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1		7.12	A2AAR bioactivity dataset
CHEMBL2180936_1441756	Cn1cc2c(nc(NCc3ccc(F)cc3)n4nc(nc24)c5occc5)n1		7.06	A2AAR bioactivity dataset
CHEMBL572419_569000	O=C(Cc1ccsc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6		7.89	A2AAR bioactivity dataset
CHEMBL572653_569001	CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1		7.13	A2AAR bioactivity dataset
CHEMBL578008_568985	CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1		7.74	A2AAR bioactivity dataset
CHEMBL575205_569006	O=C(Cc1ccc2ccccc2c1)Nc3nc4nn(CCc5ccccc5)cc4c6nc(nn36)c7occc7		7.38	A2AAR bioactivity dataset
CHEMBL572601_569717	CCCCn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1		8.5	A2AAR bioactivity dataset
CHEMBL574975_569699	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1		8.41	A2AAR bioactivity dataset
CHEMBL575386_569713	CCCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1		7.93	A2AAR bioactivity dataset
CHEMBL138593_225083	O=C(COc1ccccc1)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6		7.35	A2AAR bioactivity dataset
CHEMBL572386_569725	Clc1cccc(CC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)c1		8.24	A2AAR bioactivity dataset
CHEMBL574263_569706	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1		8.27	A2AAR bioactivity dataset
CHEMBL573588_569700	CCCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1		8.1	A2AAR bioactivity dataset
CHEMBL336217_224930	CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1		7.38	A2AAR bioactivity dataset
CHEMBL544678_543638	CCNc1c2c(nc(N)n3nc(nc23)c4occc4)nn1C		7.32	A2AAR bioactivity dataset
CHEMBL2181139_1441961	COc1ccc(CCNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1OC		7.03	A2AAR bioactivity dataset
CHEMBL137879_231245	CCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1		8.71333333333333	A2AAR bioactivity dataset
CHEMBL2181140_1441962	CC(CCc1ccccc1)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5		6.83	A2AAR bioactivity dataset
CHEMBL280888_25936	CCCSc1c2c(nc(N)n3nc(nc23)c4occc4)nn1C		8.68	A2AAR bioactivity dataset
CHEMBL572602_569723	O=C(Cc1ccc(cc1)c2ccccc2)Nc3nc4nn(CCCc5ccccc5)cc4c6nc(nn36)c7occc7		6.59	A2AAR bioactivity dataset
CHEMBL576018_569705	CCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1		7.41	A2AAR bioactivity dataset
CHEMBL577135_569711	CCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1		8.1	A2AAR bioactivity dataset
CHEMBL341777_224967	O=C(COc1ccccc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6		7.4	A2AAR bioactivity dataset
CHEMBL435022_224970	CC(C)CCn1cc2c(nc(NC(=O)COc3ccccc3)n4nc(nc24)c5occc5)n1		7.42	A2AAR bioactivity dataset
CHEMBL281129_25966	CSc1c2c(nc(N)n3nc(nc23)c4occc4)nn1C		8.92	A2AAR bioactivity dataset
CHEMBL3314883_1781608	CCOC(=O)c1cnc(NC(=O)Nc2ccccc2)n3nc(nc13)c4occc4		8.32	A2AAR bioactivity dataset
CHEMBL132806_224751	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1		7.24	A2AAR bioactivity dataset
CHEMBL573771_568997	O=C(Cc1ccc(cc1)c2ccccc2)Nc3nc4nn(CCc5ccccc5)cc4c6nc(nn36)c7occc7		7.33	A2AAR bioactivity dataset
CHEMBL573779_568993	CCn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1		7.8	A2AAR bioactivity dataset
CHEMBL2180911_1441731	CCC(CO)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.68	A2AAR bioactivity dataset
CHEMBL577162_569719	Cn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1		7.41	A2AAR bioactivity dataset
CHEMBL583960_568989	Cn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1		7.52	A2AAR bioactivity dataset
CHEMBL342059_238513	Cn1cc2c(nc(N)n3nc(nc23)c4occc4)n1		8.55	A2AAR bioactivity dataset
CHEMBL2180933_1441753	Cc1ccc(CNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1		6.93	A2AAR bioactivity dataset
CHEMBL2181163_1441985	Cn1cc2c(nc(NC3CCCCCCC3)n4nc(nc24)c5occc5)n1		6.55	A2AAR bioactivity dataset
CHEMBL2181158_1441980	Cn1cc2c(nc(NC3CC3)n4nc(nc24)c5occc5)n1		6.95	A2AAR bioactivity dataset
CHEMBL2181159_1441981	Cn1cc2c(nc(NC3CCC3)n4nc(nc24)c5occc5)n1		7.08	A2AAR bioactivity dataset
CHEMBL2181160_1441982	Cn1cc2c(nc(NC3CCCC3)n4nc(nc24)c5occc5)n1		6.89	A2AAR bioactivity dataset
CHEMBL2181161_1441983	Cn1cc2c(nc(NC3CCCCC3)n4nc(nc24)c5occc5)n1		6.63	A2AAR bioactivity dataset
CHEMBL575198_568992	CCn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1		7.64	A2AAR bioactivity dataset
CHEMBL2180918_1441738	Cn1cc2c(nc(NCCOc3ccccc3)n4nc(nc24)c5occc5)n1		6.92	A2AAR bioactivity dataset
CHEMBL574483_569707	Cn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n4nc(nc24)c5occc5)n1		7.27	A2AAR bioactivity dataset
CHEMBL574490_569718	Cn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n4nc(nc24)c5occc5)n1		7.35	A2AAR bioactivity dataset
CHEMBL576538_569003	COc1ccc(CC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1		7.2	A2AAR bioactivity dataset
CHEMBL573594_568999	Cn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1		6.81	A2AAR bioactivity dataset
CHEMBL164325_275721	CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n4nc(nc24)c5occc5)n1		7.02	A2AAR bioactivity dataset
CHEMBL342500_238361	CC(=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1)C		6.96	A2AAR bioactivity dataset
CHEMBL342906_231248	Clc1cccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)c1		6.7	A2AAR bioactivity dataset
CHEMBL574775_568990	CCCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1		7.33	A2AAR bioactivity dataset
CHEMBL349464_275242	CCCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1		6.51	A2AAR bioactivity dataset
CHEMBL573780_568996	O=C(Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5occc5)C(c6ccccc6)c7ccccc7		7.28	A2AAR bioactivity dataset
CHEMBL2180916_1441736	CONc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.73	A2AAR bioactivity dataset
CHEMBL142562_238160	Clc1cccc(NC(=O)Nc2nc3n[nH]cc3c4nc(nn24)c5occc5)c1		6.61	A2AAR bioactivity dataset
CHEMBL2180938_1441758	COc1ccc(CNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1OC		7.19	A2AAR bioactivity dataset
CHEMBL2181143_1441965	Cn1cc2c(nc(NCCCO)n3nc(nc23)c4occc4)n1		6.81	A2AAR bioactivity dataset
CHEMBL2180932_1441752	C[C@@H](Nc1nc2nn(C)cc2c3nc(nn13)c4occc4)c5ccccc5		7.42	A2AAR bioactivity dataset
CHEMBL2180931_1441751	C[C@H](Nc1nc2nn(C)cc2c3nc(nn13)c4occc4)c5ccccc5		7.26	A2AAR bioactivity dataset
CHEMBL1935764_1273246	COc1ccc(NC(=O)Nc2nc3cn(C)nc3c4nc(nn24)c5occc5)cc1		6.65	A2AAR bioactivity dataset
CHEMBL134566_224681	O=C(Cc1ccccc1)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6		7.22	A2AAR bioactivity dataset
CHEMBL2180934_1441754	COc1ccc(CNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1		6.75	A2AAR bioactivity dataset
CHEMBL2180910_1441730	CC(O)CNc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.87	A2AAR bioactivity dataset
CHEMBL2181153_1441975	CCCCCNc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.78	A2AAR bioactivity dataset
CHEMBL2180913_1441733	Cn1cc2c(nc(NCCCCO)n3nc(nc23)c4occc4)n1		6.6	A2AAR bioactivity dataset
CHEMBL2180914_1441734	Cn1cc2c(nc(NCCCCCO)n3nc(nc23)c4occc4)n1		6.91	A2AAR bioactivity dataset
CHEMBL2180915_1441735	Cn1cc2c(nc(NCCCCCCO)n3nc(nc23)c4occc4)n1		6.96	A2AAR bioactivity dataset
CHEMBL2180937_1441757	Cn1cc2c(nc(NCc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1		6.61	A2AAR bioactivity dataset
CHEMBL541455_224752	O=C(Cc1ccccc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6		7.29	A2AAR bioactivity dataset
CHEMBL3314877_1781602	CNC(=O)c1cnc(NC(=O)Nc2ccccc2)n3nc(nc13)c4occc4		7.03	A2AAR bioactivity dataset
CHEMBL574061_569697	CCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1		6.88	A2AAR bioactivity dataset
CHEMBL3314913_1781638	CCOC(=O)c1cnc(NCC(C)C)n2nc(nc12)c3occc3		7.35	A2AAR bioactivity dataset
CHEMBL17127_18511	Nc1nc2c(cnn2CCc3ccccc3)c4nc(nn14)c5occc5		8.88666666666667	A2AAR bioactivity dataset
CHEMBL22320_28706	NCc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		9.89	A2AAR bioactivity dataset
CHEMBL3314884_1781609	CCOC(=C)c1cnc(NC(=O)NC2CCCCC2)n3nc(nc13)c4occc4		6.74	A2AAR bioactivity dataset
CHEMBL67134_105256	Nc1nc2c(cnn2CCc3ccc(OCc4ccccc4)cc3)c5nc(nn15)c6occc6		7.05	A2AAR bioactivity dataset
CHEMBL278605_29170	Nc1nc2c(cnn2CCCc3ccc(cc3)S(=O)(=O)O)c4nc(nn14)c5occc5		6.85	A2AAR bioactivity dataset
CHEMBL3314875_1781599	CNC(=O)c1cnc(N)n2nc(nc12)c3occc3		7.82	A2AAR bioactivity dataset
CHEMBL22968_28645	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)O)c4nc(nn14)c5occc5		7	A2AAR bioactivity dataset
CHEMBL23745_29156	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)N)c4nc(nn14)c5occc5		8.88	A2AAR bioactivity dataset
CHEMBL276738_18353	Nc1nc2n[nH]cc2c3nc(nn13)c4occc4		7.7	A2AAR bioactivity dataset
CHEMBL88147_142294	Clc1ccc2nc(NC(=O)Cc3ccccc3)n4nc(nc4c2c1)c5occc5		7.6	A2AAR bioactivity dataset
CHEMBL3314887_1781612	CCOC(=O)c1cnc(NC)n2nc(nc12)c3occc3		6.98	A2AAR bioactivity dataset
CHEMBL3753012_2057889	O=C(Nc1ccccc1)Nc2nc(NC3CCCCC3)nc4nc(nn24)c5occc5		8.1	A2AAR bioactivity dataset
CHEMBL239817_410075	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccccc4)c5nc(nn15)c6occc6		8.8	A2AAR bioactivity dataset
CHEMBL3754685_2057888	CC(C)Nc1nc(NC(=O)Nc2ccccc2)n3nc(nc3n1)c4occc4		7.06	A2AAR bioactivity dataset
CHEMBL281805_28691	Nc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		9.66	A2AAR bioactivity dataset
CHEMBL3087714_1605194	Cc1ccc(NC(=O)Nc2ncnc3c2nc(c4occc4)n3C)cc1		6.98	A2AAR bioactivity dataset
CHEMBL3087713_1605193	Cn1c(nc2c(NC(=O)Nc3ccccc3)ncnc12)c4occc4		7.24	A2AAR bioactivity dataset
CHEMBL3314882_1781607	O=C(Cc1ccccc1)Nc2ncc(C(=O)NCCc3ccccc3)c4nc(nn24)c5occc5		7.55	A2AAR bioactivity dataset
CHEMBL3314879_1781604	CNC(=O)c1cnc(NC(=O)Cc2ccccc2)n3nc(nc13)c4occc4		7.91	A2AAR bioactivity dataset
CHEMBL401242_410084	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(F)c(F)c4F)c5nc(nn15)c6occc6		9.22	A2AAR bioactivity dataset
CHEMBL1935760_1273242	Cn1cc2nc(N)n3nc(nc3c2n1)c4occc4		8.09	A2AAR bioactivity dataset
CHEMBL17121_18321	Nc1nc2c(cnn2CCCc3ccccc3)c4nc(nn14)c5occc5		8.92	A2AAR bioactivity dataset
CHEMBL482283_468044	Nc1nc2c(cnn2CCc3ccc(cn3)c4cccnc4)c5nc(nn15)c6occc6		7.94	A2AAR bioactivity dataset
CHEMBL519784_467971	Nc1nc2c(cnn2CCc3ccc(cc3)c4cccnc4)c5nc(nn15)c6occc6		8.82	A2AAR bioactivity dataset
CHEMBL3314900_1781625	CCOC(=O)c1cnc(NCc2ccc(cc2)C(F)(F)F)n3nc(nc13)c4occc4		6.68	A2AAR bioactivity dataset
CHEMBL279254_28659	Nc1nc2c(cnn2CCCc3ccc(cc3)C(=O)O)c4nc(nn14)c5occc5		8.33	A2AAR bioactivity dataset
CHEMBL423852_105260	Nc1nc2c(cnn2CCCc3ccc(OCc4ccccc4)cc3)c5nc(nn15)c6occc6		6.52	A2AAR bioactivity dataset
CHEMBL22202_28150	Nc1nc2c(cnn2CCc3ccc(cc3)N(CCO)CCO)c4nc(nn14)c5occc5		9.92	A2AAR bioactivity dataset
CHEMBL576955_570243	CCOC(=O)c1ccc(CCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		8.4	A2AAR bioactivity dataset
CHEMBL240030_410076	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccc(O)cc4)c5nc(nn15)c6occc6		8.89	A2AAR bioactivity dataset
CHEMBL400214_410077	CCOc1ccc(cc1)N2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CC2		8.85	A2AAR bioactivity dataset
CHEMBL418564_29116	CN1CCN(CC1)S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2		8.42	A2AAR bioactivity dataset
CHEMBL278805_29171	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)N(CCCl)CCCl)c4nc(nn14)c5occc5		9.23	A2AAR bioactivity dataset
CHEMBL22717_28677	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)N(CCO)CCO)c4nc(nn14)c5occc5		9.37333333333333	A2AAR bioactivity dataset
CHEMBL240626_410126	COC(C)COc1ccc(cc1)N2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CC2		8.8	A2AAR bioactivity dataset
CHEMBL400215_410081	Nc1nc2c(cnn2CCN3CCN(CC3)c4ccccc4F)c5nc(nn15)c6occc6		9.22	A2AAR bioactivity dataset
CHEMBL1935743_1273225	Cn1cc2nc(N)n3nc(nc3c2c1)c4occc4		7.7	A2AAR bioactivity dataset
CHEMBL3314888_1781613	CCNc1ncc(C(=O)OCC)c2nc(nn12)c3occc3		7.3	A2AAR bioactivity dataset
CHEMBL3314890_1781615	CCOC(=O)c1cnc(NC(C)C)n2nc(nc12)c3occc3		6.99	A2AAR bioactivity dataset
CHEMBL573327_569721	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1		8.56	A2AAR bioactivity dataset
CHEMBL578005_570230	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n4nc(nc24)c5occc5)n1		8.43	A2AAR bioactivity dataset
CHEMBL573089_569712	CC(C)CCn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n4nc(nc24)c5occc5)n1		7.73	A2AAR bioactivity dataset
CHEMBL144979_238713	COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c4nc(nn24)c5occc5)cc1		8.03	A2AAR bioactivity dataset
CHEMBL344706_230878	CCCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1		8.59666666666667	A2AAR bioactivity dataset
CHEMBL574484_569708	Fc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1		6.68	A2AAR bioactivity dataset
CHEMBL573088_569710	Clc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1		7.05	A2AAR bioactivity dataset
CHEMBL576156_569702	COc1ccc(CC(=O)Nc2nc3nn(CCC(C)C)cc3c4nc(nn24)c5occc5)cc1		8.71	A2AAR bioactivity dataset
CHEMBL576583_569703	COc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1		8.05	A2AAR bioactivity dataset
CHEMBL576017_569704	Clc1cccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)c1		6.74	A2AAR bioactivity dataset
CHEMBL573360_569007	CCCCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1		7.4	A2AAR bioactivity dataset
CHEMBL21572_26832	CSc1c2c(nc(NC(=O)Cc3ccc4OCOc4c3)n5nc(nc25)c6occc6)nn1C		7.67	A2AAR bioactivity dataset
CHEMBL573325_570248	CSc1c2c(nc(NC(=O)Cc3ccc(OCC(C)C)cc3)n4nc(nc24)c5occc5)nn1C		7.3	A2AAR bioactivity dataset
CHEMBL1935756_1273238	COc1ccc(NC(=O)Nc2nc3cnn(C)c3c4nc(nn24)c5occc5)cc1		7.17	A2AAR bioactivity dataset
CHEMBL414620_239174	CC(C)(C)n1cc2c(nc(N)n3nc(nc23)c4occc4)n1		7.35	A2AAR bioactivity dataset
CHEMBL359531_298301	CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5occc5		6.54	A2AAR bioactivity dataset
CHEMBL141550_238684	Clc1cccc(NC(=O)Nc2nc3ccc(Cl)cc3c4nc(nn24)c5occc5)c1		8.02	A2AAR bioactivity dataset
CHEMBL576351_568995	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1		8.04	A2AAR bioactivity dataset
CHEMBL576567_569004	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1		7.8	A2AAR bioactivity dataset
CHEMBL573593_568998	CCCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1		7.28	A2AAR bioactivity dataset
CHEMBL22316_29134	Nc1ccc(CCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		7.26	A2AAR bioactivity dataset
CHEMBL1935757_1273239	CCCn1ncc2nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc4c12)c5occc5		7.7	A2AAR bioactivity dataset
CHEMBL3752621_2057890	O=C(Nc1ccccc1)Nc2nc(NCc3ccccc3)nc4nc(nn24)c5occc5		8.84	A2AAR bioactivity dataset
CHEMBL423542_230755	Nc1nc2nn(CCCc3ccccc3)cc2c4nc(nn14)c5occc5		9.78333333333333	A2AAR bioactivity dataset
CHEMBL3754353_2057887	CNc1nc(NC(=O)Nc2ccccc2)n3nc(nc3n1)c4occc4		7	A2AAR bioactivity dataset
CHEMBL576153_569720	Clc1ccc(OCC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1		7.57	A2AAR bioactivity dataset
CHEMBL16867_18414	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5occc5		9.49	A2AAR bioactivity dataset
CHEMBL578007_569696	Clc1ccc(OCC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1		7.5	A2AAR bioactivity dataset
CHEMBL1935749_1273231	COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1		6.83	A2AAR bioactivity dataset
CHEMBL1935750_1273232	COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1		6.89	A2AAR bioactivity dataset
CHEMBL576185_568641	CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1		8.73	A2AAR bioactivity dataset
CHEMBL574502_569693	CC(C)CCn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1		7.79	A2AAR bioactivity dataset
CHEMBL145623_239583	CC(=CCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1)C		9.1	A2AAR bioactivity dataset
CHEMBL315150_137534	CC(C)CCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1		9.11	A2AAR bioactivity dataset
CHEMBL16894_18402	CCCCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1		8.8	A2AAR bioactivity dataset
CHEMBL2180927_1441747	Cn1cc2c(nc(N3CCCC3)n4nc(nc24)c5occc5)n1		6.88	A2AAR bioactivity dataset
CHEMBL2181141_1441963	Cn1cc2c(nc(NCCc3c[nH]c4ccccc34)n5nc(nc25)c6occc6)n1		7.11	A2AAR bioactivity dataset
CHEMBL1935765_1273247	CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc4c2n1)c5occc5		6.68	A2AAR bioactivity dataset
CHEMBL22500_28103	CC(=O)Nc1ccc(CCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1		8.32	A2AAR bioactivity dataset
CHEMBL578649_569722	Clc1cccc(Cl)c1CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6		6.73	A2AAR bioactivity dataset
CHEMBL1935748_1273230	CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc4c2c1)c5occc5		6.7	A2AAR bioactivity dataset
CHEMBL562421_559906	Nc1nc(NC(=O)c2ccccc2F)c(c(n1)c3occc3)[N+](=O)[O-]		7.64	A2AAR bioactivity dataset
CHEMBL563034_561740	COc1ccccc1C(=O)Nc2nc(N)nc(c3occc3)c2[N+](=O)[O-]		6.77	A2AAR bioactivity dataset
CHEMBL403252_427187	Nc1nc(c2occc2)c3cnn(Cc4ccccc4F)c3n1		8.4	A2AAR bioactivity dataset
CHEMBL256153_427237	Nc1nc(c2occc2)c3cnn(Cc4ccc(cc4)[N+](=O)[O-])c3n1		6.92	A2AAR bioactivity dataset
CHEMBL257756_427284	Nc1nc(c2occc2)c3cnn(Cc4ccccc4Cl)c3n1		8.05	A2AAR bioactivity dataset
CHEMBL189192_312150	Cn1nc(c(CN2CCN(CC2)c3nc(N)n4nc(nc4n3)c5occc5)c1Cl)C(F)(F)F		7	A2AAR bioactivity dataset
CHEMBL456068_496795	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3cccs3		7.57	A2AAR bioactivity dataset
CHEMBL538629_556427	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccc3		8.12	A2AAR bioactivity dataset
CHEMBL272679_439974	CN1CCC(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1		8.27	A2AAR bioactivity dataset
CHEMBL510696_496794	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3cccs3		7.33	A2AAR bioactivity dataset
CHEMBL3222068_1728484	Nc1nc(nc2sc(CN3CCC(F)(F)C3)cc12)c4occc4		8.06	A2AAR bioactivity dataset
CHEMBL460171_495632	COC(C)CNc1nc(c2occc2)c(s1)C(=O)c3ccccc3		6.81	A2AAR bioactivity dataset
CHEMBL259049_427524	Cc1cccc(CNC(=O)n2cnc3c(nc(N)nc23)c4occc4)c1		9	A2AAR bioactivity dataset
CHEMBL3222062_1728478	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4occc4		8.28	A2AAR bioactivity dataset
CHEMBL1927444_1268401	NCC1CCC(CNc2nc(N)n3nc(nc3n2)c4occc4)CC1		7.77	A2AAR bioactivity dataset
CHEMBL1927631_1268589	Nc1nc(O)nc2nc(nn12)c3occc3		6.7	A2AAR bioactivity dataset
CHEMBL410033_427467	COc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1		8.1	A2AAR bioactivity dataset
CHEMBL411473_427464	CSc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1		7.89	A2AAR bioactivity dataset
CHEMBL409152_427423	CN(C)c1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1		7.64	A2AAR bioactivity dataset
CHEMBL518364_472364	CCc1cc(Cn2nnc3c(nc(N)nc23)c4occc4)ccc1N		9	A2AAR bioactivity dataset
CHEMBL429144_427577	Nc1nc(c2occc2)c3ncn(C(=O)NCc4ccc(F)cc4)c3n1		9	A2AAR bioactivity dataset
CHEMBL253528_424907	Cc1oc(cc1)c2nc(NC(=O)COc3cc(C)nc(C)c3)cc(n2)n4nc(C)cc4C		9.16	A2AAR bioactivity dataset
CHEMBL446738_473841	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3ccccn3		7.3	A2AAR bioactivity dataset
CHEMBL402071_436902	COc1ccc(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4nc(C)cc4C)cc1		9	A2AAR bioactivity dataset
CHEMBL403525_436509	COc1cc(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4nc(C)cc4C)cc(OC)c1		9	A2AAR bioactivity dataset
CHEMBL256123_424883	CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1		9.52	A2AAR bioactivity dataset
CHEMBL2381770_1561182	CCOC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1		7.3	A2AAR bioactivity dataset
CHEMBL1927439_1268395	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)c5ccc(cc5)[N+](=O)[O-]		6.67	A2AAR bioactivity dataset
CHEMBL487497_493121	Fc1ccc(NC(=O)Nc2ccc(Nc3nc(nc4c3nnn4Cc5ccccc5)c6ccccc6)cc2)cc1		6.78	A2AAR bioactivity dataset
CHEMBL1927442_1268398	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)Cc5ccc(Cl)cc5		7.41	A2AAR bioactivity dataset
CHEMBL188897_312337	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccccc5)CC4		7.69	A2AAR bioactivity dataset
CHEMBL516800_471457	Nc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)c(F)c1		8.46	A2AAR bioactivity dataset
CHEMBL459772_518796	O=C(Nc1nc(nc2c1nnn2Cc3ccccc3)c4ccccc4)c5cocc5		6.79	A2AAR bioactivity dataset
CHEMBL1927434_1268390	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)Cc5ccc(Br)cc5		7.06	A2AAR bioactivity dataset
CHEMBL257982_427100	Nc1nc(c2ccccn2)c3cnn(Cc4ccccc4F)c3n1		7.92	A2AAR bioactivity dataset
CHEMBL258006_427139	Nc1nc(c2cccs2)c3cnn(Cc4ccccc4F)c3n1		8.05	A2AAR bioactivity dataset
CHEMBL571672_565218	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccnc3		8.03	A2AAR bioactivity dataset
CHEMBL3222075_1728491	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(cc4)C(F)F		7.51	A2AAR bioactivity dataset
CHEMBL549885_563438	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccn3		8.37	A2AAR bioactivity dataset
CHEMBL1770170_1142468	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)NCCNCCNC(=O)CCCCCNC(=O)COc4ccc(\C=C\C5=[N+]6C(=Cc7ccc(c8ccc[nH]8)n7[B-]6(F)F)C=C5)cc4)cc3)c9nc(nn19)c%10occc%10		7.82	A2AAR bioactivity dataset
CHEMBL398272_418973	CN1CCN(CC(=O)Nc2cc(nc(n2)c3occc3)c4nccs4)CC1		9.05	A2AAR bioactivity dataset
CHEMBL2377223_1559068	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4oc(cc4)C5CC5		6.58	A2AAR bioactivity dataset
CHEMBL270136_441389	CN1CCN(CC(=O)Nc2cc(nc(n2)c3cccs3)c4ccccn4)CC1		7.62	A2AAR bioactivity dataset
CHEMBL402409_427145	Nc1nc(c2occc2)c3cnn(Cc4c(F)cccc4F)c3n1		8.7	A2AAR bioactivity dataset
CHEMBL3222054_1728470	Nc1nc(nc2sc(CN3CCCCCC3)cc12)c4occc4		7.56	A2AAR bioactivity dataset
CHEMBL3222051_1728467	Nc1nc(nc2sc(CN3CCCC3)cc12)c4occc4		7.55	A2AAR bioactivity dataset
CHEMBL3222098_1728515	Nc1nc(nc2sc(CN3CCCC3)cc12)c4cccs4		6.96	A2AAR bioactivity dataset
CHEMBL551373_565219	Nc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)n1		8.16	A2AAR bioactivity dataset
CHEMBL461665_495629	CNc1nc(c2occc2)c(s1)C(=O)c3ccccc3		7.17	A2AAR bioactivity dataset
CHEMBL1672613_1070015	CCC(=O)Nc1cnc(c2ccncc2)c(n1)c3occc3		7.26	A2AAR bioactivity dataset
CHEMBL558291_567046	Nc1nc(cc(n1)c2occc2)C(=O)NCc3occc3		7.85	A2AAR bioactivity dataset
CHEMBL1927632_1268590	Nc1nc(N)n2nc(nc2n1)c3occc3		6.8	A2AAR bioactivity dataset
CHEMBL392168_407654	Nc1nc2c(ncn2CCN3CCC(CC3)c4ccc(F)cc4)c5nc(nn15)c6occc6		9.05	A2AAR bioactivity dataset
CHEMBL1927430_1268386	CC(C)(C)OC(=O)NCCOCCOCCNc1nc(N)n2nc(nc2n1)c3occc3		7.75	A2AAR bioactivity dataset
CHEMBL1927429_1268385	CC(C)(C)OC(=O)NCCCCCNc1nc(N)n2nc(nc2n1)c3occc3		7.35	A2AAR bioactivity dataset
CHEMBL1927629_1268587	CC(C)(C)CC(=O)N1CCN(CC1)c2nc(N)n3nc(nc3n2)c4occc4		7.96	A2AAR bioactivity dataset
CHEMBL3754124_2057911	Fc1ccc(CNc2nc(NC3CCCCC3)nc4nc(nn24)c5occc5)cc1		6.95	A2AAR bioactivity dataset
CHEMBL572600_569698	CC(C)CCn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1		8.69	A2AAR bioactivity dataset
CHEMBL1927428_1268384	CC(C)(C)OC(=O)NCCCNc1nc(N)n2nc(nc2n1)c3occc3		7.41	A2AAR bioactivity dataset
CHEMBL1927427_1268383	CC(C)(C)OC(=O)NCC1CCC(CNc2nc(N)n3nc(nc3n2)c4occc4)CC1		7.16	A2AAR bioactivity dataset
CHEMBL257417_436387	Cc1oc(cc1)c2nc(NC(=O)Cc3ccc(NS(=O)(=O)C)cc3)cc(n2)n4nc(C)cc4C		8.3	A2AAR bioactivity dataset
CHEMBL2381757_1561169	CCCCCCCCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1		6.74	A2AAR bioactivity dataset
CHEMBL2381774_1561186	CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1		7.525	A2AAR bioactivity dataset
CHEMBL460596_472360	CC(C)NC(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1		7.97	A2AAR bioactivity dataset
CHEMBL270654_436469	Cc1cc(C)n(n1)c2cc(NC(=O)Cc3ccc(cc3)S(=O)(=O)C)nc(n2)c4ccccn4		9	A2AAR bioactivity dataset
CHEMBL516770_472366	Nc1nc(c2occc2)c3nnn(Cc4ccc(N)c(O)c4)c3n1		8.8	A2AAR bioactivity dataset
CHEMBL487371_516689	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccnc(c3)N4CCOCC4		7.92	A2AAR bioactivity dataset
CHEMBL519549_516614	COC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(OC)c3		8.13	A2AAR bioactivity dataset
CHEMBL1093203_623097	Ic1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5		9.24	A2AAR bioactivity dataset
CHEMBL255699_424875	Fc1cccc(OCC(=O)Nc2cc(nc(n2)c3ccccn3)c4nccs4)c1		8.44	A2AAR bioactivity dataset
CHEMBL1090576_623029	Fc1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5		8.7	A2AAR bioactivity dataset
CHEMBL3222059_1728475	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4occc4		7.71	A2AAR bioactivity dataset
CHEMBL3222060_1728476	Nc1nc(nc2sc(CN3CCC(F)(F)CC3)cc12)c4occc4		7.31	A2AAR bioactivity dataset
CHEMBL518178_472359	NC(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1		7.96	A2AAR bioactivity dataset
CHEMBL1090577_623030	Clc1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5		9.82	A2AAR bioactivity dataset
CHEMBL255649_424860	Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3)cc(n2)c4nccs4		8.13	A2AAR bioactivity dataset
CHEMBL608100_591690	Cc1cccnc1CNC(=O)c2cc(N)nc(c2)c3occc3		6.9	A2AAR bioactivity dataset
CHEMBL460976_471456	NCc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1		6.62	A2AAR bioactivity dataset
CHEMBL1927445_1268402	NCCCNc1nc(N)n2nc(nc2n1)c3occc3		6.57	A2AAR bioactivity dataset
CHEMBL1927446_1268403	NCCCCCNc1nc(N)n2nc(nc2n1)c3occc3		7.05	A2AAR bioactivity dataset
CHEMBL3401296_1831495	CC(C)(C)CC(=O)Nc1ccc(nc1)C(=O)Nc2nccs2		6.52	A2AAR bioactivity dataset
CHEMBL2377112_1558956	CC(c1ccccc1)c2cc3c(N)nc(nc3s2)c4oc(C)cc4		7.4	A2AAR bioactivity dataset
CHEMBL1672611_1070013	O=C(Nc1cnc(c2ccncc2)c(n1)c3occc3)C4CC4		7.36	A2AAR bioactivity dataset
CHEMBL1672626_1070028	O=C(Nc1cnc(c2ccncn2)c(n1)c3occc3)C4CC4		6.96	A2AAR bioactivity dataset
CHEMBL516948_495630	CC(C)CNc1nc(c2occc2)c(s1)C(=O)c3ccccc3		7.05	A2AAR bioactivity dataset
CHEMBL551368_565205	Cc1ccccc1CNC(=O)c2cc(nc(N)n2)c3occc3		8.66	A2AAR bioactivity dataset
CHEMBL462501_472362	Nc1nc(c2occc2)c3nnn(Cc4ccccn4)c3n1		7.92	A2AAR bioactivity dataset
CHEMBL516611_471377	Cc1ccccc1Cn2nnc3c(nc(N)nc23)c4occc4		8.52	A2AAR bioactivity dataset
CHEMBL3402640_1832853	CCN(CC)CCC(C)CC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		6.96	A2AAR bioactivity dataset
CHEMBL608102_591777	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C		8.52	A2AAR bioactivity dataset
CHEMBL595843_591767	Nc1nc(nc(n1)c2occc2)C(=O)NCc3cccnc3		7.06	A2AAR bioactivity dataset
CHEMBL607542_591898	CNc1nc(cc(n1)c2oc(C)cc2)C(=O)NCc3ccccn3		7.2	A2AAR bioactivity dataset
CHEMBL2377114_1558958	CC(C)c1oc(cc1)c2nc(N)c3cc(Cc4ccccc4)sc3n2		6.78	A2AAR bioactivity dataset
CHEMBL3694782_2028029	Nc1nc(nc(OCC(F)(F)F)c1Br)n2cccn2		7.85	A2AAR bioactivity dataset
CHEMBL1093313_622151	Nc1nc(Oc2ccccc2)nc3nc(nn13)c4occc4		7.75	A2AAR bioactivity dataset
CHEMBL1221458_687884	CC(C)CC(=O)Nc1nc(c2ccccc2)c(s1)c3onc(C)n3		7.32	A2AAR bioactivity dataset
CHEMBL1672619_1070021	Cc1oc(cc1)c2nc(NC(=O)C3CC3)cnc2c4ccncc4		8.92	A2AAR bioactivity dataset
CHEMBL1222304_688739	CC(C)CC(=O)Nc1nc(c2ccccc2)c(s1)c3noc(C)n3		7.48	A2AAR bioactivity dataset
CHEMBL520229_516690	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCOCC4		9.08	A2AAR bioactivity dataset
CHEMBL3222069_1728485	CCc1oc(cc1)c2nc(N)c3cc(CN4CCOCC4)sc3n2		7.1	A2AAR bioactivity dataset
CHEMBL1081812_612895	O=C(Nc1ccc(c2ccncc2)c(n1)c3occc3)C4CC4		7.52	A2AAR bioactivity dataset
CHEMBL1076562_612960	Brc1ccc(NC(=O)C2CC2)nc1c3occc3		7.46	A2AAR bioactivity dataset
CHEMBL461649_471379	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)C(F)(F)F)c3n1		8.66	A2AAR bioactivity dataset
CHEMBL607539_591752	Nc1nc(nc(n1)c2occc2)C(=O)NCc3ccccn3		7.6	A2AAR bioactivity dataset
CHEMBL553449_554695	Cc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)c1		8.59	A2AAR bioactivity dataset
CHEMBL593999_591709	Cc1ccccc1CNC(=O)c2nc(N)nc(n2)c3occc3		7.91	A2AAR bioactivity dataset
CHEMBL2377225_1559070	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4oc(cc4)C(F)F		7.6	A2AAR bioactivity dataset
CHEMBL461651_471378	Cc1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1		8.52	A2AAR bioactivity dataset
CHEMBL260721_427787	COC(=O)c1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1		7.35	A2AAR bioactivity dataset
CHEMBL2377109_1558953	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4oc(C)cc4		7.96	A2AAR bioactivity dataset
CHEMBL404739_424859	Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3F)cc(n2)c4nccs4		8.13	A2AAR bioactivity dataset
CHEMBL399577_419352	CN(C)CC(=O)Nc1cc(nc(n1)c2occc2)n3cccn3		8.28	A2AAR bioactivity dataset
CHEMBL1927432_1268388	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccc(Br)cc5)CC4		7.56	A2AAR bioactivity dataset
CHEMBL186322_312146	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccc(Cl)cc5)CC4		6.99	A2AAR bioactivity dataset
CHEMBL1927431_1268387	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccc(F)cc5)CC4		7.28	A2AAR bioactivity dataset
CHEMBL1671917_1068941	CCCCC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		6.72	A2AAR bioactivity dataset
CHEMBL1671920_1068944	CC(C)C(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		6.52	A2AAR bioactivity dataset
CHEMBL1672616_1070018	O=C(Nc1cnc(c2ccncc2)c(n1)c3occc3)C4CCCC4		6.84	A2AAR bioactivity dataset
CHEMBL1672615_1070017	O=C(Nc1cnc(c2ccncc2)c(n1)c3occc3)C4CCC4		6.85	A2AAR bioactivity dataset
CHEMBL1672614_1070016	CC(C)C(=O)Nc1cnc(c2ccncc2)c(n1)c3occc3		6.71	A2AAR bioactivity dataset
CHEMBL1079801_612961	O=C(Nc1ccc(C#N)c(n1)c2occc2)C3CC3		7.92	A2AAR bioactivity dataset
CHEMBL1080497_612976	O=C1NNc2nc(c3occc3)c(cc12)c4ccncn4		6.75	A2AAR bioactivity dataset
CHEMBL520238_516455	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccncc3		7.4	A2AAR bioactivity dataset
CHEMBL461650_471382	Nc1nc(c2occc2)c3nnn(Cc4occc4)c3n1		8.06	A2AAR bioactivity dataset
CHEMBL460799_471383	Nc1nc(c2occc2)c3nnn(Cc4cccs4)c3n1		8.64	A2AAR bioactivity dataset
CHEMBL557696_567029	Cc1ccc(CNC(=O)c2cc(nc(N)n2)c3occc3)cc1		8.02	A2AAR bioactivity dataset
CHEMBL3741217_2054301	CCCn1c(nc2c(N)nc(NCc3ccccc3)nc12)c4occc4		8.18	A2AAR bioactivity dataset
CHEMBL594662_591672	Cc1cccnc1CNC(=O)c2nc(N)nc(n2)c3occc3		7.73	A2AAR bioactivity dataset
CHEMBL3222056_1728472	Cc1oc(cc1)c2nc(N)c3cc(CN4CCOCC4)sc3n2		7.48	A2AAR bioactivity dataset
CHEMBL460172_495633	CC(=O)NCCNc1nc(c2occc2)c(s1)C(=O)c3ccccc3		6.55	A2AAR bioactivity dataset
CHEMBL443665_471449	COc1ccccc1Cn2nnc3c(nc(N)nc23)c4occc4		8.27	A2AAR bioactivity dataset
CHEMBL487572_516692	CN(C)c1cccc(n1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		9.22	A2AAR bioactivity dataset
CHEMBL517418_471453	Nc1nc(c2occc2)c3nnn(Cc4ccccc4[N+](=O)[O-])c3n1		8.18	A2AAR bioactivity dataset
CHEMBL113142_184427	Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4		8.82	A2AAR bioactivity dataset
CHEMBL252171_418975	CN1CCN(CC(=O)Nc2cc(nc(n2)c3occc3)n4nc(C)cc4C)CC1		8.7	A2AAR bioactivity dataset
CHEMBL256360_427239	Nc1nc(c2occc2)c3cnn(Cc4cccc(c4)[N+](=O)[O-])c3n1		8.4	A2AAR bioactivity dataset
CHEMBL1927422_1268378	CC(C)(C)OC(=O)N1CCN(CC1)c2nc(N)n3nc(nc3n2)c4occc4		7.68	A2AAR bioactivity dataset
CHEMBL1090578_623031	Clc1cccc(c1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5		10.42	A2AAR bioactivity dataset
CHEMBL521082_473842	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3ccccn3		7.34	A2AAR bioactivity dataset
CHEMBL3222061_1728477	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4occc4		8.18	A2AAR bioactivity dataset
CHEMBL3222074_1728490	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4oc(cc4)C5CC5		6.96	A2AAR bioactivity dataset
CHEMBL409700_436197	COc1ccc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)c4nccs4)cc1		8.22	A2AAR bioactivity dataset
CHEMBL258836_427422	Cc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1		6.99	A2AAR bioactivity dataset
CHEMBL521029_516617	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(c3)N4CCOCC4		8.52	A2AAR bioactivity dataset
CHEMBL518497_471450	COc1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1		8.75	A2AAR bioactivity dataset
CHEMBL3222058_1728474	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4occc4		8.19	A2AAR bioactivity dataset
CHEMBL3222063_1728479	Nc1nc(nc2sc(CN3CCC(O)CC3)cc12)c4occc4		6.52	A2AAR bioactivity dataset
CHEMBL260989_427636	Nc1nc(c2occc2)c3ncn(C(=O)NCCc4ccccc4)c3n1		8.22	A2AAR bioactivity dataset
CHEMBL2381760_1561172	Nc1nc(NCCc2ccc(Br)cc2)nc3nc(nn13)c4occc4		6.74	A2AAR bioactivity dataset
CHEMBL411034_427522	Nc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4Cl)c3n1		9	A2AAR bioactivity dataset
CHEMBL409711_441817	CN1CCN(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4nc(C)cc4C)CC1		7.59	A2AAR bioactivity dataset
CHEMBL520036_516776	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCCOCC4		8.64	A2AAR bioactivity dataset
CHEMBL2377226_1559071	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4oc(cc4)C(F)F		7.88	A2AAR bioactivity dataset
CHEMBL460805_472361	CC(C)N(C)C(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1		7.66	A2AAR bioactivity dataset
CHEMBL564224_565193	COc1ccccc1CC(=O)Nc2nc(N)nc(c3occc3)c2[N+](=O)[O-]		8	A2AAR bioactivity dataset
CHEMBL245848_407648	COc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6occc6)CC2		10	A2AAR bioactivity dataset
CHEMBL485752_516615	CCOC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(OC)c3		8.11	A2AAR bioactivity dataset
CHEMBL403845_424890	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(CN)c3)cc(n2)n4nc(C)cc4C		9.16	A2AAR bioactivity dataset
CHEMBL486131_516535	COc1cncc(c1)c2cc(NC(=O)CN3CCOCC3)nc(n2)n4nc(C)cc4C		8.4	A2AAR bioactivity dataset
CHEMBL259445_427700	CNc1nc(c2occc2)c3sccc3n1		7.4	A2AAR bioactivity dataset
CHEMBL1081971_612896	O=C(Nc1ccc(c2ccncn2)c(n1)c3occc3)C4CC4		6.62	A2AAR bioactivity dataset
CHEMBL1935755_1273237	Nc1nc2cnn(CCCc3ccccc3)c2c4nc(nn14)c5occc5		6.91	A2AAR bioactivity dataset
CHEMBL561163_558124	Nc1nc(NC(=O)c2ccccc2OC(F)(F)F)c(c(n1)c3occc3)[N+](=O)[O-]		7.8	A2AAR bioactivity dataset
CHEMBL246467_407660	Nc1nc2c(ncn2CCN3CCN(CC3)c4ccc(Cl)cn4)c5nc(nn15)c6occc6		9.05	A2AAR bioactivity dataset
CHEMBL3754080_2057913	Fc1ccc(CNc2nc(NCc3ccc(F)cc3)n4nc(nc4n2)c5occc5)cc1		7.36	A2AAR bioactivity dataset
CHEMBL3222099_1728516	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccs4		6.9	A2AAR bioactivity dataset
CHEMBL3222065_1728481	Nc1nc(nc2sc(CN3CCSCC3)cc12)c4occc4		8.04	A2AAR bioactivity dataset
CHEMBL1080513_613052	O=C1NC(=O)c2cc(c3ccncn3)c(nc2N1)c4occc4		6.74	A2AAR bioactivity dataset
CHEMBL3222055_1728471	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4occc4		7.54	A2AAR bioactivity dataset
CHEMBL2381761_1561173	Nc1nc(OCCc2ccccc2)nc3nc(nn13)c4occc4		7.39	A2AAR bioactivity dataset
CHEMBL1927433_1268389	NCCOCCOCCNc1nc(N)n2nc(nc2n1)c3occc3		7.94	A2AAR bioactivity dataset
CHEMBL473431_475367	CCN(CCN1CCN(CC1)c2ccc(F)cc2F)c3cc4nc(nn4c(N)n3)c5occc5		9.05	A2AAR bioactivity dataset
CHEMBL1096409_625941	Clc1cccc(c1)C(=O)Nc2nc(nc3nn(CCc4ccccc4)cc23)c5ccccc5		6.5	A2AAR bioactivity dataset
CHEMBL363660_309301	CN(CCN1CCN(CC1)c2ccc(F)cc2F)c3cc4nc(nn4c(N)n3)c5occc5		9	A2AAR bioactivity dataset
CHEMBL480568_475194	COCCOc1ccc(cc1)N2CCN(CCSc3cc4nc(nn4c(N)n3)c5occc5)CC2		8.82	A2AAR bioactivity dataset
CHEMBL473439_475368	CCN(CCN1CCN(CC1)c2ccc(OCCOC)cc2)c3cc4nc(nn4c(N)n3)c5occc5		8.82	A2AAR bioactivity dataset
CHEMBL480556_475192	COCCOc1ccc(cc1)N2CCN(CCOc3cc4nc(nn4c(N)n3)c5occc5)CC2		8.55	A2AAR bioactivity dataset
CHEMBL3753384_2057904	C1CCC(CC1)Nc2nc(NC3CCCCC3)n4nc(nc4n2)c5occc5		6.75	A2AAR bioactivity dataset
CHEMBL1935754_1273236	Nc1nc2cnn(CCc3ccccc3)c2c4nc(nn14)c5occc5		7.38	A2AAR bioactivity dataset
CHEMBL1927438_1268394	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)C(Cl)Cl		6.55	A2AAR bioactivity dataset
CHEMBL521242_475193	Nc1nc(SCCN2CCN(CC2)c3ccc(F)cc3F)cc4nc(nn14)c5occc5		8.85	A2AAR bioactivity dataset
CHEMBL486140_516613	CCC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(OC)c3		8.75	A2AAR bioactivity dataset
CHEMBL1927447_1268404	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)C(c5ccccc5)c6ccccc6		7.03	A2AAR bioactivity dataset
CHEMBL3401300_1831499	O=C(CC1CCCC1)Nc2ccc(cc2)C(=O)Nc3nccs3		7.17	A2AAR bioactivity dataset
CHEMBL246055_407655	Nc1nc2c(ncn2CCN3CCN(CC3)c4ccc(Cl)cc4F)c5nc(nn15)c6occc6		9.52	A2AAR bioactivity dataset
CHEMBL246053_407652	Nc1nc2c(ncn2CCN3CCN(CC3)c4ccc(F)cc4F)c5nc(nn15)c6occc6		9.16	A2AAR bioactivity dataset
CHEMBL246054_407653	COCCOc1ccc(cc1)C2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6occc6)CC2		9.16	A2AAR bioactivity dataset
CHEMBL246262_407657	Nc1nc2c(ncn2CCN3CCN(CC3)c4ncc(F)cn4)c5nc(nn15)c6occc6		8.85	A2AAR bioactivity dataset
CHEMBL260337_427334	OCCNc1nc(c2occc2)c3cnn(CCc4ccccc4)c3n1		6.87	A2AAR bioactivity dataset
CHEMBL3752753_2057910	CNc1nc(NCc2ccc(F)cc2)n3nc(nc3n1)c4occc4		6.63	A2AAR bioactivity dataset
CHEMBL3753690_2057905	C(Nc1nc(NC2CCCCC2)n3nc(nc3n1)c4occc4)c5ccccc5		7.82	A2AAR bioactivity dataset
CHEMBL447664_471459	Cc1cc(Cn2nnc3c(nc(N)nc23)c4occc4)ccc1N		8.89	A2AAR bioactivity dataset
CHEMBL510134_472367	CNc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1		8.8	A2AAR bioactivity dataset
CHEMBL3752432_2057912	Fc1ccc(CNc2nc(NCc3ccccc3)nc4nc(nn24)c5occc5)cc1		7.66	A2AAR bioactivity dataset
CHEMBL470942_475446	Nc1nc(cc2nc(nn12)c3occc3)N(CCN4CCN(CC4)c5ccc(F)cc5F)CC6CC6		9.52	A2AAR bioactivity dataset
CHEMBL514939_475369	COCCN(CCN1CCN(CC1)c2ccc(F)cc2F)c3cc4nc(nn4c(N)n3)c5occc5		9.3	A2AAR bioactivity dataset
CHEMBL1094143_625683	O=C(Nc1nc(nc2nn(Cc3ccccc3)cc12)c4ccccc4)c5ccccc5		6.74	A2AAR bioactivity dataset
CHEMBL3752514_2057886	Nc1nc(NCc2ccccc2)nc3nc(nn13)c4occc4		8.96	A2AAR bioactivity dataset
CHEMBL3754333_2057902	CNc1nc(NC2CCCCC2)n3nc(nc3n1)c4occc4		6.85	A2AAR bioactivity dataset
CHEMBL259210_427380	Nc1nc(c2occc2)c3cnn(CCc4ccccc4)c3n1		6.96	A2AAR bioactivity dataset
CHEMBL512337_475447	COCCOc1ccc(cc1)N2CCN(CCN(CC3CC3)c4cc5nc(nn5c(N)n4)c6occc6)CC2		9.1	A2AAR bioactivity dataset
CHEMBL1935753_1273235	CCCn1ncc2nc(N)n3nc(nc3c12)c4occc4		7.92	A2AAR bioactivity dataset
CHEMBL256361_427241	COC(=O)c1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1		8.4	A2AAR bioactivity dataset
CHEMBL1092270_623026	CCCCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4		9.92	A2AAR bioactivity dataset
CHEMBL258181_427191	Nc1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1		8.4	A2AAR bioactivity dataset
CHEMBL403470_427190	Nc1ccccc1Cn2ncc3c(nc(N)nc23)c4occc4		8.1	A2AAR bioactivity dataset
CHEMBL3754336_2057906	CNc1nc(NCc2ccccc2)n3nc(nc3n1)c4occc4		6.76	A2AAR bioactivity dataset
CHEMBL405868_433165	OCCNc1nc2ccccc2n3nc(nc13)c4occc4		7.2	A2AAR bioactivity dataset
CHEMBL261167_432963	C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5ccccc5		6.52	A2AAR bioactivity dataset
CHEMBL534936_549360	Cn1cc2c(nc(NC(=O)Nc3ccccn3)n4nc(nc24)c5occc5)n1		6.8	A2AAR bioactivity dataset
CHEMBL3394263_1828077	CCCN(CCc1cccc2NC(=O)Cc12)c3nc(N)n4nc(nc4n3)c5occc5		7.495	A2AAR bioactivity dataset
CHEMBL174850_296616	Nc1nc(cc2nc(nn12)c3occc3)c4ccccc4		8.16	A2AAR bioactivity dataset
CHEMBL260146_427338	Nc1nc(c2occc2)c3cnn(C(=O)NCc4ccccc4)c3n1		9	A2AAR bioactivity dataset
CHEMBL177782_296753	COc1ccccc1c2cc3nc(nn3c(N)n2)c4occc4		8.37	A2AAR bioactivity dataset
CHEMBL1935763_1273245	Nc1nc2cn(CCCc3ccccc3)nc2c4nc(nn14)c5occc5		7.96	A2AAR bioactivity dataset
CHEMBL1093270_622934	CCCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4		9.42	A2AAR bioactivity dataset
CHEMBL2181148_1441970	CCNc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.68	A2AAR bioactivity dataset
CHEMBL398046_407642	Nc1nc2c(ncn2CCc3ccccc3)c4nc(nn14)c5occc5		8.39	A2AAR bioactivity dataset
CHEMBL471974_475116	COc1ccc(CCCc2cc3nc(nn3c(N)n2)c4occc4)cc1		7.94	A2AAR bioactivity dataset
CHEMBL3754573_2057909	C(Nc1nc(NCc2ccccc2)n3nc(nc3n1)c4occc4)c5ccccc5		7.69	A2AAR bioactivity dataset
CHEMBL1650342_1062055	CCCC(=O)Nc1nc(cc(n1)c2cccs2)c3cccs3		6.7	A2AAR bioactivity dataset
CHEMBL480397_475191	Nc1nc(OCCN2CCN(CC2)c3ccc(F)cc3F)cc4nc(nn14)c5occc5		8.22	A2AAR bioactivity dataset
CHEMBL430227_433169	C(Cc1ccccc1)Nc2nc3ccccc3n4nc(nc24)c5occc5		7.29	A2AAR bioactivity dataset
CHEMBL259178_433166	CC(O)CNc1nc2ccccc2n3nc(nc13)c4occc4		7.32	A2AAR bioactivity dataset
CHEMBL262089_433093	OCCN(CCO)c1nc2ccccc2n3nc(nc13)c4occc4		6.96	A2AAR bioactivity dataset
CHEMBL480756_475258	COCCOc1ccc(cc1)N2CCN(CCN(C)c3cc4nc(nn4c(N)n3)c5occc5)CC2		8.6	A2AAR bioactivity dataset
CHEMBL473440_475370	COCCOc1ccc(cc1)N2CCN(CCN(CCOC)c3cc4nc(nn4c(N)n3)c5occc5)CC2		9.16	A2AAR bioactivity dataset
CHEMBL245646_407645	Nc1nc2c(ncn2Cc3ccccc3Br)c4nc(nn14)c5occc5		8.34	A2AAR bioactivity dataset
CHEMBL245847_407646	Nc1nc2c(ncn2Cc3ccccc3Cl)c4nc(nn14)c5occc5		8.77	A2AAR bioactivity dataset
CHEMBL262352_433095	CN(C)c1nc2ccccc2n3nc(nc13)c4occc4		6.51	A2AAR bioactivity dataset
CHEMBL261346_432967	N(c1ccccc1)c2nc3ccccc3n4nc(nc24)c5occc5		7.19	A2AAR bioactivity dataset
CHEMBL392169_407659	Cc1ccc(nc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6occc6)CC2		9	A2AAR bioactivity dataset
CHEMBL248300_407643	Nc1nc2c(ncn2CCN3CCN(CC3)c4ccccc4)c5nc(nn15)c6occc6		8.77	A2AAR bioactivity dataset
CHEMBL3222050_1728466	Nc1nc(nc2sc(CNC3CCCCC3)cc12)c4occc4		6.77	A2AAR bioactivity dataset
CHEMBL2180930_1441750	Cn1cc2c(nc(NCc3ccccc3)n4nc(nc24)c5occc5)n1		6.565	A2AAR bioactivity dataset
CHEMBL551177_565192	Nc1nc(NC(=O)c2cccnc2)c(c(n1)c3occc3)[N+](=O)[O-]		6.66	A2AAR bioactivity dataset
CHEMBL3222049_1728465	Nc1nc(nc2sc(CNC3CC3)cc12)c4occc4		7.44	A2AAR bioactivity dataset
CHEMBL1770169_1142467	CC(=O)NCCn1cc(CCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2)nn1		6.66	A2AAR bioactivity dataset
CHEMBL398083_407647	Nc1nc2c(ncn2Cc3ccccc3C(F)(F)F)c4nc(nn14)c5occc5		8.34	A2AAR bioactivity dataset
CHEMBL246263_407658	Nc1nc2c(ncn2CCN3CCN(CC3)c4nccs4)c5nc(nn15)c6occc6		8.77	A2AAR bioactivity dataset
CHEMBL3752868_2057883	CNc1nc(N)n2nc(nc2n1)c3occc3		7.31	A2AAR bioactivity dataset
CHEMBL259416_427382	Nc1nc(c2occc2)c3cnn(Cc4cccnc4)c3n1		7.55	A2AAR bioactivity dataset
CHEMBL1650394_1062111	CCC(=O)Nc1cc(nc(n1)c2ccsc2)c3ccsc3		7.2	A2AAR bioactivity dataset
CHEMBL1081811_612894	CC(=O)Nc1ccc(c2ccncc2)c(n1)c3occc3		6.68	A2AAR bioactivity dataset
CHEMBL359463_303751	CC(O)(Cc1ccncc1)C#Cc2cn3nc(nc3c(N)n2)c4occc4		8.96	A2AAR bioactivity dataset
CHEMBL255911_424879	O=C(COc1cccc(c1)C#N)Nc2cc(nc(n2)c3ccccn3)c4nccs4		8.75	A2AAR bioactivity dataset
CHEMBL519383_516534	COCCOc1cncc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		8.51	A2AAR bioactivity dataset
CHEMBL429420_436468	Cc1cc(C)cc(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4nc(C)cc4C)c1		8.52	A2AAR bioactivity dataset
CHEMBL404744_424867	Cc1oc(cc1)c2nc(NC(=O)COc3ccc(C)cc3)cc(n2)c4nccs4		7.44	A2AAR bioactivity dataset
CHEMBL261203_427639	Nc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1		8.97333333333333	A2AAR bioactivity dataset
CHEMBL256382_436903	COc1ccc(CC(=O)Nc2cc(nc(n2)c3ccccn3)c4nccs4)cc1		9	A2AAR bioactivity dataset
CHEMBL409915_427579	Nc1nc(c2occc2)c3ncn(C(=O)NCc4cccs4)c3n1		9	A2AAR bioactivity dataset
CHEMBL1098075_625862	O=C(Nc1nc(nc2nn(CCc3ccccc3)cc12)c4ccccc4)c5ccccc5		6.64	A2AAR bioactivity dataset
CHEMBL259832_427580	Nc1nc(c2occc2)c3ncn(C(=O)NCc4occc4)c3n1		8.735	A2AAR bioactivity dataset
CHEMBL264431_427520	Nc1nc(c2cccs2)c3ncn(C(=O)NCc4ccccc4)c3n1		7.89	A2AAR bioactivity dataset
CHEMBL467035_472282	Nc1nc(c2occc2)c3nnn(CC4CCCCC4)c3n1		8.395	A2AAR bioactivity dataset
CHEMBL3754099_2057884	CC(C)Nc1nc(N)n2nc(nc2n1)c3occc3		7.19	A2AAR bioactivity dataset
CHEMBL401321_418971	CC(=O)Nc1cc(nc(n1)c2occc2)n3cccn3		9.22	A2AAR bioactivity dataset
CHEMBL245849_407650	COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6occc6)CC2)c(F)c1		9.1	A2AAR bioactivity dataset
CHEMBL261345_432966	Nc1nc2ccccc2n3nc(nc13)c4occc4		7.95	A2AAR bioactivity dataset
CHEMBL246261_407656	Nc1nc2c(ncn2CCN3CCN(CC3)c4cccc(Cl)c4)c5nc(nn15)c6occc6		9.4	A2AAR bioactivity dataset
CHEMBL2381773_1561185	CC(=O)Oc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1		7.41	A2AAR bioactivity dataset
CHEMBL468256_472437	Nc1nc(c2occc2)c3nnn(Cc4ccc5[nH]ccc5c4)c3n1		8.96	A2AAR bioactivity dataset
CHEMBL1927437_1268393	COC(=O)CCC(=O)N1CCN(CC1)c2nc(N)n3nc(nc3n2)c4occc4		7.18	A2AAR bioactivity dataset
CHEMBL1771809_1144124	Nc1ccc2C(=C3C=CC(=N)C(=C3Oc2c1S(=O)(=O)O)S(=O)(=O)O)c4ccc(cc4C(=O)O)C(=O)NCCNC(=O)COc5ccc(CCCn6ncc7c6nc(N)n8nc(nc78)c9occc9)cc5		6.96	A2AAR bioactivity dataset
CHEMBL401973_427281	COc1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1		8.7	A2AAR bioactivity dataset
CHEMBL409682_427637	C[C@H](NC(=O)n1cnc2c(nc(N)nc12)c3occc3)c4ccccc4		8.7	A2AAR bioactivity dataset
CHEMBL410679_427583	C[C@@H](NC(=O)n1cnc2c(nc(N)nc12)c3occc3)c4ccccc4		7.59	A2AAR bioactivity dataset
CHEMBL264432_427521	Cc1ccc(CNC(=O)n2cnc3c(nc(N)nc23)c4occc4)cc1		9	A2AAR bioactivity dataset
CHEMBL456011_518687	O=C(Nc1nc(nc2c1nnn2Cc3ccccc3)c4ccccc4)c5cccs5		6.52	A2AAR bioactivity dataset
CHEMBL459322_472365	CC(C)c1cc(Cn2nnc3c(nc(N)nc23)c4occc4)ccc1N		8.82	A2AAR bioactivity dataset
CHEMBL485950_516616	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cc(ccn3)N4CCOCC4		7.06	A2AAR bioactivity dataset
CHEMBL404864_424905	Cc1oc(cc1)c2nc(NC(=O)COc3nc(C)cc(C)n3)cc(n2)n4nc(C)cc4C		8.43	A2AAR bioactivity dataset
CHEMBL3739903_2054310	CCCn1c(nc2c(NCc3ccccc3)ncnc12)c4occc4		7.1	A2AAR bioactivity dataset
CHEMBL256344_427142	Nc1nc(c2occc2)c3cnn(Cc4ccc(cc4)C(F)(F)F)c3n1		8.22	A2AAR bioactivity dataset
CHEMBL3222048_1728464	CCN(CC)Cc1cc2c(N)nc(nc2s1)c3occc3		7.26	A2AAR bioactivity dataset
CHEMBL402172_427283	Cc1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1		8.52	A2AAR bioactivity dataset
CHEMBL594676_591696	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3occc3		8.55	A2AAR bioactivity dataset
CHEMBL3222066_1728482	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4occc4		8.14	A2AAR bioactivity dataset
CHEMBL538949_565220	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccc(CO)n3		8.03	A2AAR bioactivity dataset
CHEMBL3752431_2057885	Nc1nc(NC2CCCCC2)nc3nc(nn13)c4occc4		8.45	A2AAR bioactivity dataset
CHEMBL1650391_1062108	CCC(=O)Nc1cc(nc(n1)c2cocc2)c3cocc3		7.08	A2AAR bioactivity dataset
CHEMBL2377237_1559082	Cc1oc(cc1)c2nc(N)c3ccsc3n2		6.96	A2AAR bioactivity dataset
CHEMBL471554_448836	Nc1nc2c(cnn2CCN3CCc4ncccc4C3)c5nc(nn15)c6occc6		8.32	A2AAR bioactivity dataset
CHEMBL1650390_1062107	CC(=O)Nc1cc(nc(n1)c2cocc2)c3cocc3		7.13	A2AAR bioactivity dataset
CHEMBL1650393_1062110	CC(=O)Nc1cc(nc(n1)c2ccsc2)c3ccsc3		7.4	A2AAR bioactivity dataset
CHEMBL373026_327188	Nc1nc(cn2nc(nc12)c3occc3)C(=O)NCCc4ccc(O)cc4		9	A2AAR bioactivity dataset
CHEMBL3222064_1728480	Nc1nc(nc2sc(CN3CCC(=O)CC3)cc12)c4occc4		6.64	A2AAR bioactivity dataset
CHEMBL517429_472289	COC(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1		8.39	A2AAR bioactivity dataset
CHEMBL256359_427238	Nc1nc(c2occc2)c3cnn(Cc4ccccc4[N+](=O)[O-])c3n1		7.59	A2AAR bioactivity dataset
CHEMBL458242_496797	COc1cncc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		8.64	A2AAR bioactivity dataset
CHEMBL516483_471385	Nc1ccccc1Cn2nnc3c(nc(N)nc23)c4occc4		8.7	A2AAR bioactivity dataset
CHEMBL460975_471455	Nc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1		8.82	A2AAR bioactivity dataset
CHEMBL409879_427640	Nc1nc(c2occc2)c3ncn(C(=O)Nc4ccccc4)c3n1		6.69	A2AAR bioactivity dataset
CHEMBL1090575_623028	S=C1Sc2c(ncn3nc(nc23)c4occc4)N1c5ccccc5		8.96	A2AAR bioactivity dataset
CHEMBL407049_427337	Nc1nc(c2occc2)c3cnn(CCCc4ccccc4)c3n1		8.4	A2AAR bioactivity dataset
CHEMBL1927423_1268379	Nc1nc(nc2nc(nn12)c3occc3)N4CCCC4		7.23	A2AAR bioactivity dataset
CHEMBL540156_554673	Nc1nc(NC(=O)c2ccncc2)c(c(n1)c3occc3)[N+](=O)[O-]		6.82	A2AAR bioactivity dataset
CHEMBL487766_516454	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccnc3		6.92	A2AAR bioactivity dataset
CHEMBL395472_407649	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6occc6)CC2		9.05	A2AAR bioactivity dataset
CHEMBL1672618_1070020	O=C(CC1CCCC1)Nc2cnc(c3ccncc3)c(n2)c4occc4		6.98	A2AAR bioactivity dataset
CHEMBL469026_488724	CC(C)(C)OC(=O)N1CCN(CC1)c2cccc(c2)c3cc4nc(nn4c(N)n3)c5occc5		9.3	A2AAR bioactivity dataset
CHEMBL512812_472438	Nc1nc(c2occc2)c3nnn(Cc4ccc5[nH]ncc5c4)c3n1		8.07	A2AAR bioactivity dataset
CHEMBL351285_275343	Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1		6.96	A2AAR bioactivity dataset
CHEMBL1093432_622823	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccc(F)cc5		6.9	A2AAR bioactivity dataset
CHEMBL3753118_2057899	C1CCC(CC1)Nc2nc(Oc3ccccc3)nc4nc(nn24)c5occc5		6.95	A2AAR bioactivity dataset
CHEMBL1093018_623096	Ic1ccccc1N2C(=S)Sc3c2ncn4nc(nc34)c5occc5		9.16	A2AAR bioactivity dataset
CHEMBL1927628_1268586	CC(C)(C)C(=O)N1CCN(CC1)c2nc(N)n3nc(nc3n2)c4occc4		7.23	A2AAR bioactivity dataset
CHEMBL3222067_1728483	Nc1nc(nc2sc(CN3CCC(F)C3)cc12)c4occc4		7.99	A2AAR bioactivity dataset
CHEMBL1927426_1268382	CC(C)(C)OC(=O)NCCNc1nc(N)n2nc(nc2n1)c3occc3		7.39	A2AAR bioactivity dataset
CHEMBL557624_563405	Nc1nc(NC(=O)c2ccccc2)c(c(n1)c3occc3)[N+](=O)[O-]		6.51	A2AAR bioactivity dataset
CHEMBL517277_471381	Nc1nc(c2occc2)c3nnn(Cc4cnccn4)c3n1		6.91	A2AAR bioactivity dataset
CHEMBL461008_471454	Nc1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1		8.6	A2AAR bioactivity dataset
CHEMBL1927424_1268380	Nc1nc(nc2nc(nn12)c3occc3)N4CCNCC4		6.82	A2AAR bioactivity dataset
CHEMBL391953_407651	COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6occc6)CC2)c(c1)C(F)(F)F		9.4	A2AAR bioactivity dataset
CHEMBL3394276_1828090	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CCc5cccc6NC(=O)Cc56)CC4		7.23	A2AAR bioactivity dataset
CHEMBL449596_472363	Nc1nc(c2occc2)c3nnn(Cc4cccnc4)c3n1		7.84	A2AAR bioactivity dataset
CHEMBL506101_471384	Nc1nc(c2occc2)c3nnn(Cc4ccsc4)c3n1		8.72	A2AAR bioactivity dataset
CHEMBL3222047_1728463	CN(C)Cc1cc2c(N)nc(nc2s1)c3occc3		6.85	A2AAR bioactivity dataset
CHEMBL2377238_1559083	Cc1oc(cc1)c2nc(N)c3cc(sc3n2)c4ccccc4		7.17	A2AAR bioactivity dataset
CHEMBL437804_427383	Nc1nc(c2occc2)c3cnn(Cc4occc4)c3n1		7.44	A2AAR bioactivity dataset
CHEMBL246675_407666	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6ccccn6)CC2		7.9	A2AAR bioactivity dataset
CHEMBL2413248_1574471	Nc1ccc2C(=C3C=CC(=N)C(=C3Oc2c1S(=O)(=O)O)S(=O)(=O)O)c4ccc(cc4C(=O)O)C(=O)NCCCCCCn5cc(CCCC(=O)Nc6nc7ccc(Cl)cc7c8nc(nn68)c9occc9)nn5		7.13	A2AAR bioactivity dataset
CHEMBL3314905_1781630	CCCC(=C)C1=CC=C(CC2CCCCCCC2)C3C=C(C=C13)C4=CC=CC4		6.46	A2AAR bioactivity dataset
CHEMBL496_8167	Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl		6.04	A2AAR bioactivity dataset
CHEMBL290106_46656	Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O		6.18	A2AAR bioactivity dataset
CHEMBL195357_327850	Cc1ccc2c(O)c(Cc3ccccc3Cl)cnc2n1		6.01	A2AAR bioactivity dataset
CHEMBL198760_327834	Cc1ccc2c(O)c(Cc3ccccc3)cnc2n1		5.48	A2AAR bioactivity dataset
CHEMBL272185_441973	Oc1c(Br)cc2[nH]c3cnccc3c2c1Br		5.31	A2AAR bioactivity dataset
CHEMBL3818390_2090507	Oc1ccc2C=C(C(=O)Oc2c1O)c3cc(Br)cs3		4.91	A2AAR bioactivity dataset
CHEMBL1077750_618124	CCc1nc(C(=O)c2ccc(C)s2)c3sccc3n1		5.41	A2AAR bioactivity dataset
CHEMBL458465_466114	Cc1cc2[nH]c3cccnc3c2c(C)c1O		4.6	A2AAR bioactivity dataset
CHEMBL1097074_625676	Cc1cc(C)nc(NC(=N)NCCc2c[nH]c3ccccc23)n1		6.4	A2AAR bioactivity dataset
CHEMBL1098444_625678	N=C(NCCc1c[nH]c2ccccc12)Nc3ncccn3		5.23	A2AAR bioactivity dataset
CHEMBL198054_331782	CSc1cccc2[nH]c(nc12)c3cnc4ccccc4n3		5.52	A2AAR bioactivity dataset
CHEMBL198461_331844	CCc1nc2c3[nH]c(CC)nc3c4[nH]c(CC)nc4c2[nH]1		6.14	A2AAR bioactivity dataset
CHEMBL372580_331843	CCc1nc2c3[nH]c(C)nc3c4[nH]c(CC)nc4c2[nH]1		6.48	A2AAR bioactivity dataset
LUF5984	CC(C)(C)c1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4		5.97674754036629	A2AAR bioactivity dataset
LUF5982	Cc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4		6.42596873227228	A2AAR bioactivity dataset
CHEMBL259338_427757	CCc1nc(c2cocc2)c3sccc3n1		6.17	A2AAR bioactivity dataset
CHEMBL3739985_2054302	CCCn1cnc2c(N)nc(NCCc3ccccc3)nc12		6.13	A2AAR bioactivity dataset
CHEMBL198008_331789	CCSc1cccc2[nH]c(nc12)c3cnc4ccccc4n3		5.46	A2AAR bioactivity dataset
CHEMBL331111_201593	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(OC)cc4		6.05	A2AAR bioactivity dataset
CHEMBL407652_427754	CCc1nc(c2sccc2n1)n3nccn3		6.11	A2AAR bioactivity dataset
CHEMBL198779_331780	Cc1cccc2[nH]c(nc12)c3cnc4ccccc4n3		6.08	A2AAR bioactivity dataset
CHEMBL279898_26237	CCCN1C(=O)NC(=O)c2[nH]cnc12		4.295	A2AAR bioactivity dataset
CHEMBL1760893_1138170	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)C3CCN(CC3)S(=O)(=O)c4cccc(c4)C(F)(F)F)sc12		5.98	A2AAR bioactivity dataset
CHEMBL1760886_1138163	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(C3)C(=O)c4cccc(c4)C(F)(F)F)sc12		5.69	A2AAR bioactivity dataset
CHEMBL1760887_1138164	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@H]3CCN(C3)C(=O)c4cccc(c4)C(F)(F)F)sc12		6.15	A2AAR bioactivity dataset
CHEMBL1760895_1138172	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](CC3)NC(=O)c4cccc(c4)C(F)(F)F)sc12		6.33	A2AAR bioactivity dataset
CHEMBL411_860	CC\C(=C(\CC)/c1ccc(O)cc1)\c2ccc(O)cc2		5.3	A2AAR bioactivity dataset
CHEMBL1170295_647516	COc1ccc(N(CC(=O)O)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		5.66	A2AAR bioactivity dataset
CHEMBL2030685_1342742	COc1ccc(cc1)N2CC(CC2=O)C(=O)NC(Cc3ccccc3)C(=O)O		5.53	A2AAR bioactivity dataset
CHEMBL195437_328140	CCCCCCCCc1ccc(O)cc1		4.9	A2AAR bioactivity dataset
CHEMBL691_31241	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C		4.93	A2AAR bioactivity dataset
CHEMBL1270221_709461	COCCCn1c(NC(=O)c2cccc(OC)c2)nc3cc(ccc13)C(=O)NCc4cccc(OC)c4		5.62	A2AAR bioactivity dataset
CHEMBL1269899_709136	COCCCn1c(N)nc2cc(ccc12)C(=O)NCc3cccc(OC)c3		5.17	A2AAR bioactivity dataset
CHEMBL3741942_2054305	CCCn1cnc2c(N)nc(NCCCc3ccccc3)nc12		5.04	A2AAR bioactivity dataset
CHEMBL3741465_2053657	O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1Cc4ccccc4		4.36	A2AAR bioactivity dataset
CHEMBL309490_119522	OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3		4.66666666666667	A2AAR bioactivity dataset
CHEMBL378514_351442	CC(=O)NC1=Nc2c(N)cccc2N3C(=O)N(N=C13)c4ccccc4		6.44	A2AAR bioactivity dataset
CHEMBL2030684_1342741	CC1CC(c2ccccc2)n3nc(nc3N1)N4C(=O)C5CC=CCC5C4=O		5.7	A2AAR bioactivity dataset
CHEMBL2151133_1421797	COc1ccc(CC(=O)Nc2nc(n[nH]2)c3ccccc3)cc1		6	A2AAR bioactivity dataset
CHEMBL3133074_1625164	CC1=C(C(=O)c2ccc(O)cc2O1)c3nc(C)cs3		5.1	A2AAR bioactivity dataset
CHEMBL210642_351379	COc1ccc(cc1)N2N=C3N(C2=O)c4cccc(N)c4N=C3NC(=O)C		5.96	A2AAR bioactivity dataset
CHEMBL434063_244653	CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4ccccn4		4.68	A2AAR bioactivity dataset
CHEMBL44_2658	Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O		5.01	A2AAR bioactivity dataset
CHEMBL1089322_623432	COc1cc(\C=N\Nc2ncnc3sc4CCCCc4c23)ccc1O		5.3	A2AAR bioactivity dataset
CHEMBL473650_476557	O=C(NC1=Nc2ncccc2N3C(=O)N(N=C13)c4ccccc4)c5ccccc5		5.65	A2AAR bioactivity dataset
CHEMBL380031_351587	Nc1cccc2N3C(=O)N(N=C3C(=Nc12)NC(=O)C(c4ccccc4)c5ccccc5)c6ccccc6		6.2	A2AAR bioactivity dataset
CHEMBL3401298_1831497	CC(C)(O)CC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		5.96	A2AAR bioactivity dataset
CHEMBL2381764_1561176	Cn1c(nc2c(N)nc(NCCc3ccc(O)cc3)nc12)n4ccnn4		4.26	A2AAR bioactivity dataset
CHEMBL184517_309206	COc1ccc(CCNC(=N)Nc2nc(C)cc(C)n2)cc1		6.05	A2AAR bioactivity dataset
CHEMBL209943_351286	COc1ccc(cc1)N2N=C3N(C2=O)c4ccccc4N=C3NC(=O)c5ccccc5		5.45	A2AAR bioactivity dataset
CHEMBL1760901_1138178	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)N3CCC(CC3)S(=O)(=O)c4cccc(c4)C(F)(F)F)sc12		6.28	A2AAR bioactivity dataset
CHEMBL1561889_985773	CC(C)c1cc(N=C2CSC(=O)N2)c(C)cc1O		5.75	A2AAR bioactivity dataset
CHEMBL1760894_1138171	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)C3CCN(Cc4cccc(c4)C(F)(F)F)CC3)sc12		6	A2AAR bioactivity dataset
CHEMBL2381763_1561175	Cn1c(nc2c(N)nc(NCCc3ccc(O)cc3)nc12)n4nccn4		5.01	A2AAR bioactivity dataset
CHEMBL1170131_647465	COc1ccc(N(CC(=O)N(C)C)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12		6.32	A2AAR bioactivity dataset
CHEMBL1760885_1138162	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(C3)S(=O)(=O)c4cccc(c4)C(F)(F)F)sc12		6.22	A2AAR bioactivity dataset
CHEMBL3317555_1782191	Nc1ncnc2cn(nc12)c3ccccc3		6.39	A2AAR bioactivity dataset
CHEMBL3800218_2083680	Nc1nc(nc2cn(nc12)c3ccccc3O)c4cccs4		6.39	A2AAR bioactivity dataset
CHEMBL3797553_2083674	COc1ccccc1n2cc3nc(nc(N)c3n2)c4occc4		6.44	A2AAR bioactivity dataset
CHEMBL3799210_2083677	COc1ccccc1n2cc3nc(nc(N)c3n2)c4oc(C)cc4		6.29	A2AAR bioactivity dataset
CHEMBL3317580_1782217	Nc1nc(CCCc2ccc(O)cc2)nc3cn(nc13)c4ccccc4		6.14	A2AAR bioactivity dataset
CHEMBL3317568_1782205	Nc1nc(Cc2cccc(O)c2)nc3cn(nc13)c4ccccc4		6.28	A2AAR bioactivity dataset
CHEMBL3317577_1782214	COc1ccc(CCCc2nc(N)c3nn(cc3n2)c4ccccc4)cc1		6.1	A2AAR bioactivity dataset
CHEMBL3800301_2083669	COc1ccccc1n2cc3nc(CCCc4ccccc4)nc(N)c3n2		6.19	A2AAR bioactivity dataset
CHEMBL106346_173879	Cc1ccc(cc1)n2cc3c4ccccc4nc(N)c3n2		6.48	A2AAR bioactivity dataset
CHEMBL105913_173984	COc1ccc(cc1)n2cc3c4ccccc4nc(N)c3n2		5.98	A2AAR bioactivity dataset
CHEMBL388458_387825	COc1cccc(c1)n2cc3c4ccccc4nc(N)c3n2		6.31	A2AAR bioactivity dataset
CHEMBL2377086_1558930	Nc1nc(nc2sccc12)c3ccccc3		6.3	A2AAR bioactivity dataset
CHEMBL1097737_625861	Nc1nc(nc2nn(CCc3ccccc3)cc12)c4ccccc4		6	A2AAR bioactivity dataset
CHEMBL492052_493117	Nc1ccc(Nc2nc(nc3c2nnn3Cc4ccccc4)c5ccccc5)cc1		6.22	A2AAR bioactivity dataset
LUF6061	Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3		6.25414480482627	A2AAR bioactivity dataset
CHEMBL81863_127631	Cc1[nH]c2nc(nc(NCc3ccncc3)c2c1C)c4ccccc4		6.09	A2AAR bioactivity dataset
CHEMBL2151257_1421923	O=C(COc1ccccc1)Nc2nc(n[nH]2)c3ccccc3		5.75	A2AAR bioactivity dataset
CHEMBL496985_494162	Nc1ccc(Nc2nc(nc3c2ncn3Cc4ccccc4)c5ccccc5)cc1		5.31	A2AAR bioactivity dataset
CHEMBL78595_128148	Cc1[nH]c2nc(nc(N[C@@H]3CC[C@@H](O)CC3)c2c1C)c4ccccc4		6.12	A2AAR bioactivity dataset
CHEMBL592435_597839	OC1CCC(CC1)Nc2nc(nc3[nH]ccc23)c4ccccc4		6.4	A2AAR bioactivity dataset
CHEMBL388459_387827	CC(=O)Nc1nc2ccccc2c3cn(nc13)c4ccc(C)cc4		5.82	A2AAR bioactivity dataset
CHEMBL599548_602427	CC(=O)Oc1cccc(c1)c2oc(N)c(n2)C(=O)N		4.44	A2AAR bioactivity dataset
CHEMBL242424_387829	Cc1cccc(c1)n2cc3c4ccccc4nc(NC(=O)c5ccccc5)c3n2		5.555	A2AAR bioactivity dataset
CHEMBL2377098_1558942	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccc(c4)C(F)(F)F		5.99	A2AAR bioactivity dataset
CHEMBL3356373_1820511	Cc1ccc2ncc3nc(nn3c2c1)c4ccccc4		5.62	A2AAR bioactivity dataset
CHEMBL1097050_625863	COc1ccc(cc1)C(=O)Nc2nc(nc3nn(CCc4ccccc4)cc23)c5ccccc5		5.95	A2AAR bioactivity dataset
CHEMBL2377094_1558938	CC(c1ccccc1)c2cc3c(N)nc(nc3s2)c4cccc(c4)C#N		6.47	A2AAR bioactivity dataset
CHEMBL2181977_1442808	Cc1ccc(cc1)c2nc(NC(=O)Nc3ccc(F)cc3)c4nnn(Cc5ccccc5F)c4n2		5.09	A2AAR bioactivity dataset
CHEMBL441806_128449	Cc1[nH]c2nc(nc(N[C@@H]3Cc4ccccc4[C@H]3O)c2c1C)c5ccccc5		5.49	A2AAR bioactivity dataset
CHEMBL496984_494161	[O-][N+](=O)c1ccc(Nc2nc(nc3c2ncn3Cc4ccccc4)c5ccccc5)cc1		5.72	A2AAR bioactivity dataset
CHEMBL312503_128353	Cc1[nH]c2nc(nc(N[C@@H]3CCCCNC3=O)c2c1C)c4ccccc4		6.02	A2AAR bioactivity dataset
CHEMBL2151259_1421925	Cc1cccc(C)c1OCC(=O)Nc2nc(n[nH]2)c3ccccc3		5.77	A2AAR bioactivity dataset
CHEMBL2322917_1517070	Nc1nc(nc2cn(nc12)c3ccccc3)c4ccccc4		6.49	A2AAR bioactivity dataset
LUF5704	CC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3		6.31069114087638	A2AAR bioactivity dataset
CHEMBL440115_77702	OCC[C@H]1CCCCN1C(=O)\C=C\c2c(nn3ccccc23)c4ccccc4		5.89	A2AAR bioactivity dataset
CHEMBL2151250_1421916	C[C@@H](Oc1ccccc1)C(=O)Nc2nc(n[nH]2)c3ccccc3		6	A2AAR bioactivity dataset
LUF6053	Nc1nc(cc(c2ccccc2)c1C#N)c3ccc[nH]3		6.19314197048118	A2AAR bioactivity dataset
CHEMBL2151262_1421928	C[C@@H](Sc1ccccc1)C(=O)Nc2nc(n[nH]2)c3ccccc3		5.66	A2AAR bioactivity dataset
LUF7506	CC(C)c1nc(N)c2nc(n(C)c2n1)n3nccn3		6.04431224968649	A2AAR bioactivity dataset
CHEMBL2391843_1565419	CN(C)c1nc(N)nc(n1)c2sc(NC(=O)c3ccc(C)cc3)nc2c4ccccc4		6.25	A2AAR bioactivity dataset
CHEMBL2151125_1421789	CCC(=O)Nc1nc(n[nH]1)c2ccccc2		5.6	A2AAR bioactivity dataset
CHEMBL2151126_1421790	CCCC(=O)Nc1nc(n[nH]1)c2ccccc2		5.96	A2AAR bioactivity dataset
CHEMBL375764_368954	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3ccccc3Cl		6.4	A2AAR bioactivity dataset
LUF5838	Nc1nc(cc(n1)c2ccccc2)c3ccccc3		6.39254497678533	A2AAR bioactivity dataset
CHEMBL1282_250908	CC(C)Cn1cnc2c(N)nc3ccccc3c12		5.53	A2AAR bioactivity dataset
LUF6042	Nc1nc(cc(n1)c2ccc3OCOc3c2)c4ccccc4		6.41907502432438	A2AAR bioactivity dataset
CHEMBL2151127_1421791	O=C(Nc1nc(n[nH]1)c2ccccc2)C3CCCO3		5.23	A2AAR bioactivity dataset
CHEMBL3217869_1724243	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4ccccc4C#N		5.99	A2AAR bioactivity dataset
CHEMBL3217870_1724244	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4ccc(cc4)C#N		6.41	A2AAR bioactivity dataset
CHEMBL2151264_1421930	O=C(COCc1ccccc1)Nc2nc(n[nH]2)c3ccccc3		5.3	A2AAR bioactivity dataset
CHEMBL2151128_1421792	O=C(Nc1nc(n[nH]1)c2ccccc2)c3ccccc3		6.4	A2AAR bioactivity dataset
CHEMBL2151261_1421927	Cc1cc(C)cc(OCC(=O)Nc2nc(n[nH]2)c3ccccc3)c1		5.5	A2AAR bioactivity dataset
CHEMBL2391844_1565420	CN(C)c1nc(N)nc(n1)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4		6.49	A2AAR bioactivity dataset
CHEMBL52735_77726	COC(=O)C1=C2C=CN(C)C=C2c3nc(nn3C1)c4ccccc4		4.56	A2AAR bioactivity dataset
CHEMBL1290212_716626	CC(C)CCC1=C(C(=O)Nc2ccc(OCC(=O)NC(C)(C)c3ccccc3)cc12)c4nccs4		5.97	A2AAR bioactivity dataset
LUF6029	Cc1cccc(c1)c2cc(nc(N)c2C#N)c3ccccc3		6.36653154442041	A2AAR bioactivity dataset
CHEMBL83_6968	CC\C(=C(/c1ccccc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3		5.4	A2AAR bioactivity dataset
CHEMBL211183_351350	Nc1cccc2N3C(=O)N(N=C3C(=Nc12)NC(=O)c4ccccc4)c5ccccc5		5.31	A2AAR bioactivity dataset
CHEMBL1270222_709462	COCCCn1c(NC(=O)c2ccccc2Cl)nc3cc(ccc13)C(=O)NCc4cccc(OC)c4		5.33	A2AAR bioactivity dataset
CHEMBL1270006_709244	COCCCn1c(NC(=O)c2cccc(Cl)c2)nc3cc(ccc13)C(=O)NCc4cccc(OC)c4		6.36	A2AAR bioactivity dataset
CHEMBL3741290_2053658	N=C1N(Cc2ccccc2)C[C@@H]3Cc4ccccc4CN13		4.19	A2AAR bioactivity dataset
CHEMBL1650165_1061672	CCCC(=O)Nc1nc(cc(n1)c2ccccc2F)c3ccccc3F		6.19	A2AAR bioactivity dataset
CHEMBL1650164_1061671	CCC(=O)Nc1nc(cc(n1)c2ccccc2F)c3ccccc3F		6.37	A2AAR bioactivity dataset
CHEMBL2261733_1479566	O=C1CC(CC2=C1C=C(C(=O)N2)S(=O)(=O)c3ccccc3)c4ccccc4		5.16	A2AAR bioactivity dataset
CHEMBL2261736_1479569	CC(C)(C)C(=O)C1=CC2=C(CC(CC2=O)c3ccccc3)NC1=O		4.8	A2AAR bioactivity dataset
CHEMBL2042058_1348485	COc1cccc2C=C(C(=O)NC3CCCC3)C(=N)Oc12		6.4	A2AAR bioactivity dataset
CHEMBL2042059_1348486	COc1cccc2C=C(C(=O)NC3CCCCC3)C(=N)Oc12		6.4	A2AAR bioactivity dataset
CHEMBL2042060_1348487	COc1cccc2C=C(C(=O)NCCCNC(=O)C3=Cc4cccc(OC)c4OC3=N)C(=N)Oc12		6.4	A2AAR bioactivity dataset
CHEMBL2042076_1348504	COc1cccc2C=C(C(=O)NCCO)C(=N)Oc12		6	A2AAR bioactivity dataset
CHEMBL2042074_1348502	COc1cccc2C=C(C(=O)NCCCO)C(=N)Oc12		6.2	A2AAR bioactivity dataset
CHEMBL2042075_1348503	COc1cccc2C=C(C(=O)NCCCCCO)C(=N)Oc12		6	A2AAR bioactivity dataset
CHEMBL2042062_1348489	COc1cccc2C=C(C(=O)NCCCOCCCCOCCCNC(=O)C3=Cc4cccc(OC)c4OC3=N)C(=N)Oc12		6.4	A2AAR bioactivity dataset
CHEMBL2042069_1348496	CCOC(CNC(=O)C1=Cc2cccc(OC)c2OC1=N)OCC		5.8	A2AAR bioactivity dataset
CHEMBL2042077_1348505	COCCNC(=O)C1=Cc2cccc(OC)c2OC1=N		6.3	A2AAR bioactivity dataset
CHEMBL1726_554892	COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OCC(C)C)C		5.64	A2AAR bioactivity dataset
CHEMBL2042072_1348499	COc1cccc2C=C(C(=O)NCC(O)c3ccccc3)C(=N)Oc12		6.3	A2AAR bioactivity dataset
CHEMBL193_419596	COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C		4.65	A2AAR bioactivity dataset
CHEMBL1098438_625609	COc1ccc(cc1OC)C2=CC(=O)NC(=N2)Nc3ccccc3		5.44	A2AAR bioactivity dataset
CHEMBL523815_457997	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCC5CC5)nc24		6.3	A2AAR bioactivity dataset
CHEMBL2030680_1342737	Nc1cccc(CC2SC(=O)NC2=O)c1		5.15	A2AAR bioactivity dataset
CHEMBL600009_603257	Nc1c(Sc2ccccc2)cc(Sc3ccccc3)c4C(=O)c5ccccc5C(=O)c14		5.72	A2AAR bioactivity dataset
CHEMBL3091711_1606074	CCCC1=C(C(NC(=O)N1)c2occc2)C(=O)OCC		6.22	A2AAR bioactivity dataset
CHEMBL2347374_1529202	CCOc1cccc2C=C(C(=O)NCc3ccccn3)C(=N)Oc12		6.13	A2AAR bioactivity dataset
CHEMBL3763829_2068985	Nc1nc(C(=O)NCc2cccc3c(ccnc23)C(=O)N4CCN(CC4)c5ccccc5)c6cccc(F)c6n1		5.81	A2AAR bioactivity dataset
CHEMBL2151260_1421926	O=C(COc1ccc2CCCc2c1)Nc3nc(n[nH]3)c4ccccc4		5.41	A2AAR bioactivity dataset
CHEMBL601856_603258	Nc1c(Oc2ccccc2)ccc3C(=O)c4ccccc4C(=O)c13		6	A2AAR bioactivity dataset
CHEMBL252069_422428	O=C1Nc2nc([nH]c2C(=O)N1CC3CC3)c4cnn(Cc5ccccc5)c4		5.56	A2AAR bioactivity dataset
CHEMBL404131_422432	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3		5.76	A2AAR bioactivity dataset
CHEMBL3740969_2053661	N=C1N(CCCCc2ccccc2)C[C@@H]3Cc4ccccc4CN13		4.46	A2AAR bioactivity dataset
CHEMBL397821_402799	NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccc(Cl)cc4		6.31	A2AAR bioactivity dataset
CHEMBL235294_402809	O=C(NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccccc4)c5ccccc5		5.99	A2AAR bioactivity dataset
CHEMBL2151263_1421929	O=C(CCc1ccccc1)Nc2nc(n[nH]2)c3ccccc3		5.47	A2AAR bioactivity dataset
CHEMBL2377227_1559072	Nc1nc(nc2sc(Cc3ccccc3)cc12)C4CCCO4		6.17	A2AAR bioactivity dataset
CHEMBL1290102_716515	Cc1cc(on1)C2=C(CCc3ccccc3)c4cc(OCC(=O)NC(C)(C)c5ccccc5)ccc4NC2=O		5.55	A2AAR bioactivity dataset
CHEMBL598551_602199	Cc1cccc(NC2=C(N)C(=O)c3ccccc3C2=O)c1		6.1	A2AAR bioactivity dataset
CHEMBL1362986_786870	N=C(NC(=O)C(Cc1ccccc1)N2C(=O)c3ccccc3C2=O)Nc4oc5ccccc5n4		5.4	A2AAR bioactivity dataset
CHEMBL606031_602489	COc1ccc(cc1)n2ccnc2SCC(=O)C3=C(N)N(C4CC4)C(=O)NC3=O		4.6	A2AAR bioactivity dataset
CHEMBL411685_427934	O[C@H]([C@@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F		5.6	A2AAR bioactivity dataset
CHEMBL172_303542	O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F		5.18	A2AAR bioactivity dataset
LUF6043	Brc1c(nc(NC(=O)C2CCCC2)nc1c3ccc4OCOc4c3)c5ccccc5		6.33068311943389	A2AAR bioactivity dataset
CHEMBL600008_603256	COc1ccc(N)c2C(=O)c3ccccc3C(=O)c12		6.28	A2AAR bioactivity dataset
CHEMBL2042080_1348508	COc1cccc2C=C(C(=O)Nc3c(ncn3c4ccccc4)C#N)C(=N)Oc12		6	A2AAR bioactivity dataset
LUF7387	COc1cccc(CCNc2nc(N)c(nc2Cl)C(=O)NC(=N)N)c1		6.23936556220081	A2AAR bioactivity dataset
CHEMBL3677921_2010997	Fc1ccc2ncc(c3c[nH]c4cc(ccc34)C(=O)N5CCCCCC5)n2c1		6.46	A2AAR bioactivity dataset
LUF5903	O=C(Nc1nc2c(CCCc3ccccc23)s1)c4ccccc4		5.98296666070122	A2AAR bioactivity dataset
CHEMBL2151249_1421915	C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc2nc(n[nH]2)c3ccccc3		6	A2AAR bioactivity dataset
CHEMBL3403738_1833962	Cc1ccc(Nc2nc(C)c(s2)C(=O)Nc3sc4CCCCc4c3C#N)cc1		5.25	A2AAR bioactivity dataset
CHEMBL88502_143577	Nc1cccc2C(=O)c3ccccc3C(=O)c12		5.5	A2AAR bioactivity dataset
CHEMBL2070725_1360877	CC1=C(CCOC(=O)C2CCCCC2)C(=O)n3c(N1)nc4ccccc34		5.6	A2AAR bioactivity dataset
CHEMBL2151252_1421918	C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc2nc(n[nH]2)c3ccccc3		5.4	A2AAR bioactivity dataset
CHEMBL1098439_625610	C[C@@H](Oc1cccc(C)c1)C(=O)Nc2nc(n[nH]2)c3ccccc3		6.44	A2AAR bioactivity dataset
CHEMBL2151118_1421782	Cc1ccc(cc1)c2n[nH]c(NC(=O)COc3ccccc3)n2		5.44	A2AAR bioactivity dataset
CHEMBL2151255_1421921	CC[C@@H](Oc1ccccc1)C(=O)Nc2nc(n[nH]2)c3ccccc3		5.85	A2AAR bioactivity dataset
CHEMBL2151258_1421924	Cc1ccccc1OCC(=O)Nc2nc(n[nH]2)c3ccccc3		5.77	A2AAR bioactivity dataset
CHEMBL3400161_1831500	O=C(CC1CCCN1)Nc2ccc(cc2)C(=O)Nc3nccs3		5.18	A2AAR bioactivity dataset
CHEMBL2042081_1348509	COc1cccc2C=C(C(=O)Nc3c(ncn3c4ccc(F)cc4)C#N)C(=N)Oc12		6.2	A2AAR bioactivity dataset
CHEMBL2151256_1421922	Cc1cccc(OCC(=O)Nc2nc(n[nH]2)c3ccccc3)c1		5.7	A2AAR bioactivity dataset
CHEMBL2151265_1421931	Fc1ccc(cc1)c2n[nH]c(NC(=O)COc3ccccc3)n2		5.46	A2AAR bioactivity dataset
CHEMBL81_6914	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4		5.93	A2AAR bioactivity dataset
CHEMBL235718_402819	O=C(NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccccc4)Nc5ccccc5		6.34	A2AAR bioactivity dataset
CHEMBL2151251_1421917	C[C@@H](Oc1ccc(C)cc1)C(=O)Nc2nc(n[nH]2)c3ccccc3		5.19	A2AAR bioactivity dataset
CHEMBL2151253_1421919	C[C@@H](Oc1ccccc1F)C(=O)Nc2nc(n[nH]2)c3ccccc3		6	A2AAR bioactivity dataset
CHEMBL2070833_1360986	OC(COc1ccc2C(=O)c3ccccc3C(=O)c2c1)CN4CCCCC4		5.3	A2AAR bioactivity dataset
CHEMBL601723_602287	NC1=C(Nc2cccc(c2)C(F)(F)F)C(=O)c3ccccc3C1=O		6.25	A2AAR bioactivity dataset
CHEMBL3403734_1833958	Cc1ccc(cc1)c2nc(Nc3ccccc3)sc2C(=O)Nc4sc5CCCCc5c4C(=O)N		5.46	A2AAR bioactivity dataset
CHEMBL1270315_709556	COCCCn1c(NC(=O)c2ccc(cc2)C#N)nc3cc(ccc13)C(=O)NCc4cccc(OC)c4		5.78	A2AAR bioactivity dataset
CHEMBL474207_476450	CC(C)Cn1c(Br)nc2c(N)ncnc12		5.22	A2AAR bioactivity dataset
CHEMBL3740619_2054312	CCCn1c(Br)nc2c(NCCc3ccccc3)ncnc12		6.3	A2AAR bioactivity dataset
CHEMBL1170525_647514	CNC(=O)CN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12		6.48	A2AAR bioactivity dataset
CHEMBL3741167_2054309	CCCn1c(Br)nc2c(NCc3ccccc3)ncnc12		5.93	A2AAR bioactivity dataset
CHEMBL509367_476377	CCC(C)n1c(Br)nc2c(N)ncnc12		6.41	A2AAR bioactivity dataset
CHEMBL515419_476521	Nc1ncnc2c1nc(Br)n2C3CCC3		6.18	A2AAR bioactivity dataset
CHEMBL598726_602290	CC(SCc1nc(N)nc(Nc2ccc(C)cc2)n1)C(=O)NCc3ccccc3Cl		5.22	A2AAR bioactivity dataset
CHEMBL1271223_710473	Fc1ccc(Cn2c(NC(=O)c3cccc(c3)C#N)nc4cc(cnc24)C(=O)N5CCCCC5)cc1		5.59	A2AAR bioactivity dataset
CHEMBL516238_476452	Nc1ncnc2c1nc(Br)n2C3CCCCC3		4.82	A2AAR bioactivity dataset
CHEMBL449924_476522	Nc1ncnc2c1nc(Br)n2C3CCCC3		5.72	A2AAR bioactivity dataset
CHEMBL506888_476519	Nc1ncnc2c1nc(Br)n2CC=C		6.14	A2AAR bioactivity dataset
CHEMBL188592_316084	C1CCC(CC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24		5.77	A2AAR bioactivity dataset
CHEMBL365026_315994	C1CCCC(CCC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24		4.34	A2AAR bioactivity dataset
CHEMBL187458_315663	C1CCCC(CC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24		5.39	A2AAR bioactivity dataset
CHEMBL503376_476679	Nc1ncnc2c1nc(Br)n2CCc3ccccc3		5.31	A2AAR bioactivity dataset
CHEMBL1210734_684550	Nc1nc(c2nnn(Cc3ccccc3F)c2n1)n4cncn4		6.4	A2AAR bioactivity dataset
CHEMBL366216_315868	CN(C)c1ccc(Nc2nc(NC3CCCCC3)c4[nH]cnc4n2)cc1		5.22	A2AAR bioactivity dataset
CHEMBL3741012_2054315	CCCn1c(Br)nc2c(NCCCc3ccccc3)ncnc12		5.99	A2AAR bioactivity dataset
CHEMBL508561_476455	Nc1ncnc2c1nc(Br)n2CCC=C		5.8	A2AAR bioactivity dataset
CHEMBL505089_476453	CCCCn1c(Br)nc2c(N)ncnc12		6.14	A2AAR bioactivity dataset
CHEMBL505633_476677	Nc1ncnc2c1nc(Br)n2CC(O)CO		5.4	A2AAR bioactivity dataset
CHEMBL475617_476610	CC(O)Cn1c(Br)nc2c(N)ncnc12		5.96	A2AAR bioactivity dataset
CHEMBL474058_476604	Nc1ncnc2c1nc(Br)n2CCO		6.21	A2AAR bioactivity dataset
CHEMBL104_13494	Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4		5.15	A2AAR bioactivity dataset
CHEMBL467655_472215	Nc1nc(c2cnn[nH]2)c3nnn(Cc4ccccc4F)c3n1		6.4	A2AAR bioactivity dataset
CHEMBL599481_602198	Nc1c(sc2ncccc12)C(=O)Nc3ccc(Cl)cc3		5.16	A2AAR bioactivity dataset
CHEMBL3114156_1617122	Fc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2		5.69	A2AAR bioactivity dataset
CHEMBL591458_602426	Nc1c(oc2ccc(Br)cc12)C(=O)c3ccccc3		5.66	A2AAR bioactivity dataset
CHEMBL266094_2461	Nc1ncnc2c1ncn2Cc3ccccc3		5.07	A2AAR bioactivity dataset
CHEMBL598725_602288	CN1CCc2sc3nc(C(=O)Nc4ccc(F)cc4)c(N)cc3c2C1		5.66	A2AAR bioactivity dataset
CHEMBL2113046_1385297	C1CC2CC1CC2Nc3nc(Nc4ccccc4)nc5[nH]cnc35		5.11	A2AAR bioactivity dataset
CHEMBL600794_602126	CN1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3cc2C1		5.57	A2AAR bioactivity dataset
CHEMBL600404_602425	Nc1nc(CSc2nnc(N)s2)nc(Nc3ccc(F)cc3)n1		4.89	A2AAR bioactivity dataset
CHEMBL151071_251378	Nc1ncnc2c1nc(Br)n2Cc3ccccc3		5.22	A2AAR bioactivity dataset
CHEMBL1096693_626026	Clc1cccc(c1)C(=O)Nc2ncnc3nn(Cc4ccccc4)cc23		5.31	A2AAR bioactivity dataset
CHEMBL3828590_2095270	Clc1ncnc2sc(nc12)N(Cc3ccccc3)C(=S)NCc4ccccc4		5.73	A2AAR bioactivity dataset
CHEMBL3828306_2095351	COc1ccc(Nc2nc3c(ncnc3s2)N4CCC[C@H]4CO)cc1		5.96	A2AAR bioactivity dataset
CHEMBL188967_315710	Cn1cnc2c(NC3CCCCC3)nc(Nc4ccccc4)nc12		5.92	A2AAR bioactivity dataset
CHEMBL188958_315854	Cn1cnc2c(NC3CCCCCC3)nc(Nc4ccccc4)nc12		5.53	A2AAR bioactivity dataset
CHEMBL3827396_2095360	COc1cc(Nc2nc3c(ncnc3s2)N4CCC[C@H]4CO)cc(OC)c1OC		6.48	A2AAR bioactivity dataset
CHEMBL3827990_2095354	[O-][N+](=O)c1ccc(Nc2nc3c(ncnc3s2)N4CCCC4)cc1		5.5	A2AAR bioactivity dataset
CHEMBL3828214_2095352	Cc1ccc(Nc2nc3c(ncnc3s2)N4CCCC4)cc1		6.01	A2AAR bioactivity dataset
CHEMBL3088345_1605832	CCN1CCN(CC1)c2ncnc3sc(Nc4ccccc4)nc23		5.08	A2AAR bioactivity dataset
CHEMBL3088343_1605830	CN1CCN(CC1)c2ncnc3sc(Nc4ccccc4)nc23		5.55	A2AAR bioactivity dataset
CHEMBL3828448_2095356	OC[C@@H]1CCCN1c2ncnc3sc(Nc4c(F)cccc4F)nc23		5.49	A2AAR bioactivity dataset
CHEMBL3088344_1605831	C1CN(CCN1)c2ncnc3sc(Nc4ccccc4)nc23		5.04	A2AAR bioactivity dataset
CHEMBL3088340_1605827	C1CCN(CC1)c2ncnc3sc(Nc4ccccc4)nc23		6.01	A2AAR bioactivity dataset
CHEMBL3088339_1605826	C1CN(CCO1)c2ncnc3sc(Nc4ccccc4)nc23		6.48	A2AAR bioactivity dataset
CHEMBL3828047_2095268	Clc1ncnc2sc(Nc3cccc(Br)c3)nc12		5.53	A2AAR bioactivity dataset
CHEMBL3088337_1605824	Clc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1		5.57	A2AAR bioactivity dataset
CHEMBL3088335_1605822	Clc1ncnc2sc(Nc3ccccc3)nc12		5.82	A2AAR bioactivity dataset
CHEMBL3828648_2095267	Fc1cccc(F)c1Nc2nc3c(Cl)ncnc3s2		5.09	A2AAR bioactivity dataset
CHEMBL3827097_2095269	COc1cc(Nc2nc3c(Cl)ncnc3s2)cc(OC)c1OC		5.98	A2AAR bioactivity dataset
CHEMBL3827748_2095265	Cc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1		5.31	A2AAR bioactivity dataset
CHEMBL3088336_1605823	COc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1		5.45	A2AAR bioactivity dataset
CHEMBL3088349_1605836	CCN(CC)c1ncnc2sc(Nc3ccc(Cl)cc3)nc12		4.95	A2AAR bioactivity dataset
CHEMBL3088347_1605834	Clc1ccc(Nc2nc3c(ncnc3s2)N4CCOCC4)cc1		5.85	A2AAR bioactivity dataset
CHEMBL3088334_1605821	Clc1ccc(Nc2nc3c(ncnc3s2)N4CCCC4)cc1		5.69	A2AAR bioactivity dataset
CHEMBL3088348_1605835	Clc1ccc(Nc2nc3c(ncnc3s2)N4CCCCC4)cc1		4.88	A2AAR bioactivity dataset
CHEMBL3088338_1605825	Clc1ncnc2sc(NC(=O)c3ccccc3)nc12		5.82	A2AAR bioactivity dataset
CHEMBL3088342_1605829	CN(C)c1ncnc2sc(Nc3ccccc3)nc12		5.9	A2AAR bioactivity dataset
CHEMBL3828238_2095350	OC[C@@H]1CCCN1c2ncnc3sc(Nc4ccc(Cl)cc4)nc23		6.33	A2AAR bioactivity dataset
CHEMBL3827582_2095355	Fc1cccc(F)c1Nc2nc3c(ncnc3s2)N4CCCC4		5.65	A2AAR bioactivity dataset
CHEMBL3088341_1605828	CCN(CC)c1ncnc2sc(Nc3ccccc3)nc12		5.66	A2AAR bioactivity dataset
CHEMBL3827207_2095348	C1CCN(C1)c2ncnc3sc(Nc4ccccc4)nc23		6.46	A2AAR bioactivity dataset
CHEMBL475023_476370	CCCn1cnc2c(N)ncnc12		5.02	A2AAR bioactivity dataset
CHEMBL449108_476371	CCCn1cnc2ncnc(N)c12		4.75	A2AAR bioactivity dataset
CHEMBL3739802_2054314	CCCn1cnc2c(NCCCc3ccccc3)ncnc12		4.89	A2AAR bioactivity dataset
CHEMBL603967_602291	COc1ccc(Nc2nc(N)nc(CSc3nnc(N)s3)n2)cc1		4.85	A2AAR bioactivity dataset
CHEMBL210380_348942	Cc1ccc(Nc2[nH]c3ccccc3c4nc(nc24)C5CCCC5)cc1		5.28	A2AAR bioactivity dataset
CHEMBL365172_326413	N#Cc1cccc(c1)c2nc(Nc3ccncc3)sc2n4cncn4		5.38	A2AAR bioactivity dataset
CHEMBL200636_331823	c1ccc2nc(cnc2c1)c3nc4ccccc4[nH]3		6.25	A2AAR bioactivity dataset
CHEMBL95897_160040	Nc1ncnc2c1ncn2CCO		4.96	A2AAR bioactivity dataset
CHEMBL255939_427045	Nc1nc(c2ncc[nH]2)c3cnn(Cc4ccccc4F)c3n1		5.68	A2AAR bioactivity dataset
CHEMBL504495_476608	CC(O)Cn1cnc2c(N)ncnc12		5.51	A2AAR bioactivity dataset
CHEMBL494759_485737	Nc1ncnc2c1ncn2C[C@H](O)CO		5.07	A2AAR bioactivity dataset
CHEMBL449628_476451	CCCCn1cnc2c(N)ncnc12		5.11	A2AAR bioactivity dataset
CHEMBL1097073_625675	Cc1ccc2nc(Nc3nc(C)cc(C)n3)[nH]c2c1		5.89	A2AAR bioactivity dataset
CHEMBL363419_316004	C1CCC(CC1)Nc2[nH]c(Oc3ccccc3)nc4ncnc24		4.8	A2AAR bioactivity dataset
CHEMBL191270_315849	C1CCC(CC1)Nc2[nH]c(Sc3ccccc3)nc4ncnc24		4.85	A2AAR bioactivity dataset
LUF5891	COc1cccc2c1CCc3sc(NC(=O)c4ccc(Cl)cc4)nc23		6.38721614328026	A2AAR bioactivity dataset
CHEMBL1270917_710164	CCCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCCCC4		6.04	A2AAR bioactivity dataset
CHEMBL1271433_710685	CCOCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCOCC4		5.48	A2AAR bioactivity dataset
CHEMBL3740172_2054299	CCCn1cnc2c(N)nc(NCc3ccccc3)nc12		5.85	A2AAR bioactivity dataset
CHEMBL2030683_1342740	Fc1ccc(cc1)C(=O)c2c[nH]c(c2)C(=O)NCCCn3ccnc3		5.33	A2AAR bioactivity dataset
CHEMBL445974_476605	Nc1ncnc2c1ncn2CCCO		5.41	A2AAR bioactivity dataset
CHEMBL1270509_709752	COCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N		5.61	A2AAR bioactivity dataset
CHEMBL600819_603193	NC(=O)c1c(Nc2ccccc2)sc3c(c4ccccc4)c(C#N)c(N)nc13		6.2	A2AAR bioactivity dataset
CHEMBL602069_602357	Cc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1		4.77	A2AAR bioactivity dataset
LUF7362	NC(=N)NC(=O)c1nc(Cl)c(NCCc2ccc3OCOc3c2)nc1N		6.35387196432176	A2AAR bioactivity dataset
CHEMBL115769_186191	COc1cc(N)[nH]c2nc(c3ccc(F)cc3)c(c4ccncc4)c12		6.24	A2AAR bioactivity dataset
CHEMBL1762631_1139926	CC(C)(C)OC(=O)N1CCN(CCn2ncc3C4=NN(Cc5cccc(Cl)c5)C(=O)N4C(=Nc23)N)CC1		6.26	A2AAR bioactivity dataset
CHEMBL2151254_1421920	CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc2nc(n[nH]2)c3ccccc3		5.06	A2AAR bioactivity dataset
CHEMBL65747_101295	Nc1ncnc2nc(Br)[nH]c12		5.5	A2AAR bioactivity dataset
CHEMBL945_89526	NC(=N)NC(=O)c1nc(Cl)c(N)nc1N		5.11333333333333	A2AAR bioactivity dataset
CHEMBL808_52874	Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1		5.09	A2AAR bioactivity dataset
CHEMBL65976_101593	Cn1cnc2c(N)ncnc12		5.16	A2AAR bioactivity dataset
CHEMBL445696_476678	Nc1ncnc2c1ncn2CCc3ccccc3		5.02	A2AAR bioactivity dataset
CHEMBL2070728_1360880	NS(=O)(=O)c1ccc(N\N=C(/C#N)\c2nc3ccccc3[nH]2)cc1		5.3	A2AAR bioactivity dataset
CHEMBL2151130_1421794	Clc1ccc(cc1)C(=O)Nc2nc(n[nH]2)c3ccccc3		5.55	A2AAR bioactivity dataset
CHEMBL91_8917	Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1		5.1	A2AAR bioactivity dataset
CHEMBL442333_23244	C1CCC(C1)c2nc3c(Nc4ccccc4)[nH]c5ccccc5c3n2		5.5	A2AAR bioactivity dataset
CHEMBL446698_315718	C1CN(CCO1)c2ccc(Nc3nc(NC4CC5CCC4C5)c6[nH]cnc6n3)cc2		4.41	A2AAR bioactivity dataset
CHEMBL1873756_1214327	NC(c1csc(Nc2nncc3ccccc23)n1)c4ccccc4Cl		5.62	A2AAR bioactivity dataset
CHEMBL510907_476454	Nc1ncnc2c1ncn2CCC=C		5.07	A2AAR bioactivity dataset
CHEMBL567012_581041	CCn1cnc2c(NCCc3ccccc3)ncnc12		5.87	A2AAR bioactivity dataset
CHEMBL67199_101867	CC(C)n1cnc2c(N)ncnc12		5.39	A2AAR bioactivity dataset
CHEMBL602265_602358	CC(SCc1nc(N)nc(Nc2ccc(C)cc2)n1)C(=O)N3CCCCCC3		4.48	A2AAR bioactivity dataset
CHEMBL600610_602430	CC(=O)c1snc(Nc2cc(Cl)ccc2F)c1N		4.39	A2AAR bioactivity dataset
CHEMBL3765399_2068978	Nc1nc(C(=O)NCc2ccnc3ccccc23)c4cccc(F)c4n1		6.03	A2AAR bioactivity dataset
CHEMBL3742213_2054311	CCCn1cnc2c(NCCc3ccccc3)ncnc12		4.92	A2AAR bioactivity dataset
CHEMBL3342773_1794920	OC(=O)[C@@H]1CC[C@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(Cl)ccc5[nH]4		5.46	A2AAR bioactivity dataset
CHEMBL3342771_1794918	OC(=O)[C@@H]1CC[C@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(F)ccc5[nH]4		5.01	A2AAR bioactivity dataset
CHEMBL235935_402821	Clc1cccc(NC(=O)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5)c1		6.2	A2AAR bioactivity dataset
CHEMBL469409_476518	Nc1ncnc2c1ncn2C3CC3		5.64	A2AAR bioactivity dataset
CHEMBL294590_101358	Nc1ncnc2c1ncn2C3CCCC3		5.75	A2AAR bioactivity dataset
CHEMBL253753_427061	Clc1nc(c2cccs2)c3sccc3n1		6.41	A2AAR bioactivity dataset
CHEMBL466044_476375	CCC(C)n1cnc2c(N)ncnc12		4.8	A2AAR bioactivity dataset
CHEMBL62835_100387	Nc1ncnc2c1ncn2C3CCCCCC3		4.96	A2AAR bioactivity dataset
CHEMBL455493_476520	Nc1ncnc2c1ncn2C3CCC3		5.32	A2AAR bioactivity dataset
CHEMBL451363_476301	CCn1cnc2ncnc(N)c12		4.52	A2AAR bioactivity dataset
CHEMBL304009_102004	CCn1cnc2c(N)ncnc12		5.66	A2AAR bioactivity dataset
CHEMBL448396_476373	CC(C)n1cnc2ncnc(N)c12		4.92	A2AAR bioactivity dataset
CHEMBL374236_368974	Fc1ccc(CNc2nc(cc(n2)C(F)(F)F)c3ccc(Cl)cc3)cc1		6.34	A2AAR bioactivity dataset
CHEMBL3739799_2054308	CCCn1cnc2c(NCc3ccccc3)ncnc12		4.65	A2AAR bioactivity dataset
CHEMBL61259_89682	CCn1c(nc2c(N)ncnc12)C#Cc3ccccc3		6.22	A2AAR bioactivity dataset
CHEMBL3093316_1607695	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCc4ccccc4)CCCn23		5.92	A2AAR bioactivity dataset
CHEMBL3093323_1607703	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CC4CCCCC4)CCCn23		6.445	A2AAR bioactivity dataset
CHEMBL3093322_1607702	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CC4CCCO4)CCCn23		5.96	A2AAR bioactivity dataset
CHEMBL386974_361768	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CCC(=O)O)(CC3)CC4		5.19	A2AAR bioactivity dataset
CHEMBL113_16485	CN1C(=O)N(C)c2ncn(C)c2C1=O		4.85333333333333	A2AAR bioactivity dataset
CHEMBL217076_361761	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)\C=C\C(=O)O		5.48	A2AAR bioactivity dataset
CHEMBL385372_361670	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CC5CC(C3)C(C5)C4		6.17	A2AAR bioactivity dataset
CHEMBL457209_513575	CCCN1C(=O)N(CCC)c2cc(c3ccc(OC)cc3)n(O)c2C1=O		6.2	A2AAR bioactivity dataset
CHEMBL216750_361791	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@H]3CC4C[C@@H]3[C@H]5O[C@@H]45		5.78	A2AAR bioactivity dataset
CHEMBL596346_595525	CCCN1C(=O)N(Cc2occc2)c3nc(Cc4ccccc4)n(C)c3C1=O		6.31	A2AAR bioactivity dataset
CHEMBL2381767_1561179	CCOC(=O)CCCOc1ccc(\C=C\c2nc3N(CC)C(=O)N(CC)C(=O)c3n2C)cc1OC		5.36	A2AAR bioactivity dataset
CHEMBL216517_361752	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C=O		6.1	A2AAR bioactivity dataset
CHEMBL594963_595448	Cn1c(Cc2cccs2)nc3N(Cc4occc4)C(=O)N(CC5CC5)C(=O)c13		6.31	A2AAR bioactivity dataset
CHEMBL593572_595472	COCCN1C(=O)N(Cc2occc2)c3nc(Cc4cccs4)n(C)c3C1=O		6.16	A2AAR bioactivity dataset
CHEMBL457659_513435	CCCN1C(=O)N(CCC)c2cc(c3ccc(C)cc3)n(O)c2C1=O		6.4	A2AAR bioactivity dataset
CHEMBL217179_361668	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)O		5.97	A2AAR bioactivity dataset
CHEMBL438823_361735	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)OC		6.04	A2AAR bioactivity dataset
CHEMBL3093312_1607691	COc1cccc(CN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34)c1		6.49	A2AAR bioactivity dataset
CHEMBL603209_595449	Cn1c(Cc2c(F)cccc2F)nc3N(Cc4occc4)C(=O)N(CC=C)C(=O)c13		6.42	A2AAR bioactivity dataset
CHEMBL414157_361763	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CCC(CCC(=O)O)(CC3)CC4		5.19	A2AAR bioactivity dataset
CHEMBL112098_186088	CCCN1C(=O)N(Cc2ccccc2)c3nc4cc(ccn4c3C1=O)C(C)(C)C		6.42	A2AAR bioactivity dataset
CHEMBL424908_361681	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCC(=O)OC		6.17	A2AAR bioactivity dataset
CHEMBL386777_361690	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCC(=O)O		5.1	A2AAR bioactivity dataset
CHEMBL595657_595508	Cn1c(Cc2c(F)cccc2F)nc3N(Cc4occc4)C(=O)N(CC5CC5)C(=O)c13		5.74	A2AAR bioactivity dataset
CHEMBL603861_595473	COCCN1C(=O)N(Cc2occc2)c3nc(Cc4c(F)cccc4F)n(C)c3C1=O		6.31	A2AAR bioactivity dataset
CHEMBL218458_361770	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CCC(O)(CC3)CC4		6.26	A2AAR bioactivity dataset
CHEMBL597354_603857	CCN1C(=O)N(Cc2ccccc2)c3nc(Cc4cccs4)n(C)c3C1=O		6.12	A2AAR bioactivity dataset
CHEMBL597355_603858	CCN1C(=O)N(Cc2ccccc2)c3nc(Cc4occc4)n(C)c3C1=O		5.76	A2AAR bioactivity dataset
CHEMBL419394_185306	O=C1N(Cc2ccccc2)C(=O)c3c(nc4ccccn34)N1Cc5ccccc5		4.59	A2AAR bioactivity dataset
CHEMBL2381768_1561180	CCN1C(=O)N(CC)c2nc(\C=C\c3ccc(OCCCC(=O)NCCCCCC(=O)OC)c(OC)c3)n(C)c2C1=O		4.96	A2AAR bioactivity dataset
CHEMBL27041_36420	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)O)cc3		6.07	A2AAR bioactivity dataset
CHEMBL216200_361785	CCCN1C(=O)N2C[C@H](N=C2c3[nH]c(nc13)C45CCC(CCC(=O)O)(CC4)CC5)C(C)C		4.75	A2AAR bioactivity dataset
CHEMBL561168_558230	CCCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc[nH]3		6.4	A2AAR bioactivity dataset
CHEMBL450341_361643	CCCN1C(=O)N2C[C@@H](CC)N=C2c3[nH]c(nc13)C45CCC(O)(CC4)CC5		5.36	A2AAR bioactivity dataset
CHEMBL113512_185410	CCN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O		6.23	A2AAR bioactivity dataset
CHEMBL384257_361708	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCCC(=O)OC		5.85	A2AAR bioactivity dataset
CHEMBL3093311_1607690	COc1ccccc1CN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34		6.38	A2AAR bioactivity dataset
CHEMBL3093318_1607697	COc1ccc(CCN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34)cc1		6.29	A2AAR bioactivity dataset
CHEMBL2153632_1424322	CN1C(=O)N(C)c2nc3N(CCn3c2C1=O)C4CCCCC4		5.79	A2AAR bioactivity dataset
CHEMBL3093317_1607696	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCc4ccc(O)cc4)CCCn23		6.46	A2AAR bioactivity dataset
CHEMBL2153627_1424317	CN1C(=O)N(C)c2nc3N(CC4CC4)CCCn3c2C1=O		6.38	A2AAR bioactivity dataset
CHEMBL2153622_1424312	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)[C@@H]4CC[C@H](CC4)OC(=O)C		4.66	A2AAR bioactivity dataset
CHEMBL2153620_1424310	CC1CCC(CC1)N2CCCn3c2nc4N(C)C(=O)N(C)C(=O)c34		6.22	A2AAR bioactivity dataset
CHEMBL2153621_1424311	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)[C@@H]4CC[C@@H](O)CC4		4.72	A2AAR bioactivity dataset
CHEMBL3093324_1607704	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)C4CCN(Cc5ccccc5)CC4		6.2	A2AAR bioactivity dataset
CHEMBL2153614_1424304	CN1C(=O)N(C)c2nc3N(CCC4=CCCCC4)CCCn3c2C1=O		6.03	A2AAR bioactivity dataset
CHEMBL239864_406416	CN1C(=O)N(C)c2nc3N(CCc4ccccc4)CCCn3c2C1=O		5.54	A2AAR bioactivity dataset
CHEMBL3093329_1607709	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)c4ccc(F)cc4		5.67	A2AAR bioactivity dataset
CHEMBL2153631_1424321	CN1C(=O)N(C)c2nc3N(CCn3c2C1=O)C4CCC(O)CC4		5.49	A2AAR bioactivity dataset
CHEMBL238419_406704	COc1ccccc1CN2CCCn3c2nc4N(C)C(=O)N(C)C(=O)c34		4.95	A2AAR bioactivity dataset
CHEMBL3093237_1607616	CN1C(=O)N(C)c2nc3N(Cc4cc(Cl)cc(Cl)c4)CCCn3c2C1=O		5.42	A2AAR bioactivity dataset
CHEMBL3827859_2095566	CCN(CC)CCOc1ccc(CCN2CCCn3c2nc4N(C)C(=O)N(C)C(=O)c34)cc1		6.25	A2AAR bioactivity dataset
CHEMBL239230_406419	CN1C(=O)N(C)c2nc3N(CCc4ccc(Cl)cc4)CCCn3c2C1=O		5.25	A2AAR bioactivity dataset
CHEMBL441145_406418	CN1C(=O)N(C)c2nc3N(CCc4ccc(O)cc4)CCCn3c2C1=O		6.2	A2AAR bioactivity dataset
CHEMBL241618_406699	CN1C(=O)N(C)c2nc3N(Cc4cccc(Cl)c4)CCCn3c2C1=O		5.69	A2AAR bioactivity dataset
CHEMBL239232_406426	CN1C(=O)N(C)c2nc3N(CCc4c[nH]c5ccccc45)CCCn3c2C1=O		5.34	A2AAR bioactivity dataset
CHEMBL3093239_1607618	CN1C(=O)N(C)c2nc3N(CCc4ccc(Cl)c(Cl)c4)CCCn3c2C1=O		5.28	A2AAR bioactivity dataset
CHEMBL3093227_1607606	CCN1C(=O)N(CC)c2nc3N(CCc4ccc(OC)cc4)CCCn3c2C1=O		5.6	A2AAR bioactivity dataset
CHEMBL3093238_1607617	CN1C(=O)N(C)c2nc3N(CCc4cccc(Cl)c4)CCCn3c2C1=O		5.87	A2AAR bioactivity dataset
CHEMBL3827331_2095576	CCCCN1C(=O)N(CCCC)c2nc3N(CCc4ccc(OCCN(CC)CC)cc4)CCCn3c2C1=O		6.26	A2AAR bioactivity dataset
CHEMBL3827187_2095561	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN(CC)CC)cc4		6	A2AAR bioactivity dataset
CHEMBL3827583_2095570	CCN1C(=O)N(CC)c2nc3N(CCc4ccc(O)cc4)CCCn3c2C1=O		5.66	A2AAR bioactivity dataset
CHEMBL3093328_1607708	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)c4ccc(F)cc4		5.83	A2AAR bioactivity dataset
CHEMBL3093235_1607614	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)c4cc(Cl)cc(Cl)c4		5.34	A2AAR bioactivity dataset
CHEMBL3827623_2095556	CCCN1C(=O)N(CCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN5CCCC5)cc4		5.62	A2AAR bioactivity dataset
CHEMBL3827201_2095563	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN5CCCCC5)cc4		6.04	A2AAR bioactivity dataset
CHEMBL3827074_2095562	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN5CCCC5)cc4		6.18	A2AAR bioactivity dataset
CHEMBL3827598_2095560	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN(C)C)cc4		5.99	A2AAR bioactivity dataset
CHEMBL180236_302622	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccc(C)cc5)cc3		6	A2AAR bioactivity dataset
CHEMBL407351_441997	CN1C2C(N(C)c3cccnc23)C(=O)N(C)C1=O		5.16	A2AAR bioactivity dataset
CHEMBL178662_302755	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccc(cc5)C(F)(F)F)cc3		5.31	A2AAR bioactivity dataset
CHEMBL210609_349751	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(C)c4F)c3		6.34	A2AAR bioactivity dataset
CHEMBL3403733_1833957	CN(C)c1nc(Nc2ccc(C)cc2)sc1C(=O)Nc3sc4CCCCc4c3C(=O)N		4.65	A2AAR bioactivity dataset
CHEMBL523436_457859	COc1cccc(c1)N2C(=O)N(C(C)c3ccccc3)c4cnc(NC5CC5)nc24		6.45	A2AAR bioactivity dataset
CHEMBL427178_327843	Cc1ccc2c(S)c(Cc3ccccc3)cnc2n1		5.04	A2AAR bioactivity dataset
CHEMBL427016_335024	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccc(Cl)cc5)c3		5.92	A2AAR bioactivity dataset
CHEMBL200154_335023	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccccc5Cl)c3		5.57	A2AAR bioactivity dataset
CHEMBL2030681_1342738	Cc1csc(n1)C2=COc3cc(OCC(=O)O)cc(C)c3C2=O		5.675	A2AAR bioactivity dataset
CHEMBL406727_439556	CCCOc1cc(NC(=O)CC)nc(SC)n1		6.4	A2AAR bioactivity dataset
CHEMBL1800792_1161860	CCC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(OCc6ccccc6)nn5C		5.67	A2AAR bioactivity dataset
CHEMBL3403729_1833953	CCOC(=O)c1c2CCCCc2sc1NC(=O)c3sc(Nc4ccc(C)cc4)nc3N(C)C		4.75	A2AAR bioactivity dataset
CHEMBL516235_457660	COc1ccccc1CN2C(=O)N(c3ccccc3OC)c4nc(NC5CC5)ncc24		5.81	A2AAR bioactivity dataset
CHEMBL596558_595516	CCCN1C(=O)N(Cc2occc2)c3nc(Cc4ccccc4)[nH]c3C1=O		6.38	A2AAR bioactivity dataset
CHEMBL475147_457661	COc1ccccc1CN2C(=O)N(c3ccccc3)c4nc(NC5CC5)ncc24		6.39	A2AAR bioactivity dataset
CHEMBL407969_430315	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cc(on4)c5ccc(cc5)C(F)(F)F)c3		5.63	A2AAR bioactivity dataset
CHEMBL200780_335252	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(CC(=O)Nc4ccccc4Cl)c3		5.82	A2AAR bioactivity dataset
CHEMBL3093315_1607694	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(Cc4cccs4)CCCn23		6.2	A2AAR bioactivity dataset
CHEMBL2153613_1424303	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)C4CCCCCC4		5.94	A2AAR bioactivity dataset
CHEMBL2153612_1424302	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)C4CCCCCCC4		5.82	A2AAR bioactivity dataset
CHEMBL2153626_1424316	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)C4CCC4		6.07	A2AAR bioactivity dataset
CHEMBL2153624_1424314	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)C4CCCCC4		5.79	A2AAR bioactivity dataset
CHEMBL2153603_1424292	CN1C(=O)N(C)c2nc3N(CCCCn3c2C1=O)C4CCCCCCC4		5.62	A2AAR bioactivity dataset
CHEMBL3133066_1625156	CN(C)CCOc1cc(C)c2C(=O)C(=COc2c1)c3nc(C)cs3		5.8	A2AAR bioactivity dataset
CHEMBL1762640_1139935	NC1=Nc2c(cnn2CCN3CCOCC3)C4=NN(CC5CC5)C(=O)N14		6.42	A2AAR bioactivity dataset
CHEMBL2391842_1565418	COc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(s2)C(=O)c4nc(N)nc(n4)N(C)C		5.7	A2AAR bioactivity dataset
CHEMBL1762508_1139802	NC1=NC(=CC2=NN(Cc3ccccc3)C(=O)N12)c4cccnc4		6.1	A2AAR bioactivity dataset
CHEMBL3677923_2010999	CCN(C1CCCCC1)C(=O)c2ccc(cc2)C(=O)c3cnc4ccc(Cl)nn34		6.34	A2AAR bioactivity dataset
CHEMBL1098443_625677	COc1ccc2c(CCNC(=N)Nc3nc(C)cc(C)n3)c[nH]c2c1		6.22	A2AAR bioactivity dataset
CHEMBL501701_480303	NC(=N)NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2		5.29	A2AAR bioactivity dataset
CHEMBL200349_335246	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccc(C)cc5)c3		5.52	A2AAR bioactivity dataset
CHEMBL194401_327841	Cc1ccc2c(N=[N+]=[N-])c(Cc3ccccc3)cnc2n1		5.27	A2AAR bioactivity dataset
CHEMBL3818905_2091400	CCOc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)N=C(N)N)cc1		5.47	A2AAR bioactivity dataset
CHEMBL522628_457922	COc1cccc(c1)N2C(=O)N(c3ccccc3OC)c4cnc(NC5CC5)nc24		5.29	A2AAR bioactivity dataset
CHEMBL602076_602559	Nc1nc(SCC(=O)NC2=C(C#N)C3CCCCC3S2)ncc1C#N		5.22	A2AAR bioactivity dataset
CHEMBL472952_457727	COc1ccccc1CN2C(=O)N(c3cccc(c3)C#N)c4nc(NC5CC5)ncc24		5.59	A2AAR bioactivity dataset
CHEMBL410529_430373	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccc[n+]([O-])c4		5.71	A2AAR bioactivity dataset
CHEMBL210213_349727	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(Cl)c4F)c3		6.06	A2AAR bioactivity dataset
CHEMBL3403724_1833948	CCOC(=O)c1c2CCCCc2sc1NC(=O)c3sc(Nc4ccccc4)nc3N(C)C		5.19	A2AAR bioactivity dataset
CHEMBL489322_457860	COc1cccc(c1)N2C(=O)N(C)c3cnc(NC4CC4)nc23		5.58	A2AAR bioactivity dataset
CHEMBL209831_349221	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(c3)c4ccccc4		6.25	A2AAR bioactivity dataset
CHEMBL383201_349138	CCCCN1C(=O)N(CCCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3		6.05	A2AAR bioactivity dataset
CHEMBL200451_334902	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccc(cc5)C(F)(F)F)c3		5.77	A2AAR bioactivity dataset
CHEMBL378598_349067	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(ccc4Cl)C(F)(F)F)c3		5.85	A2AAR bioactivity dataset
CHEMBL2312991_1512043	CN1C(=O)N(C)c2cc(\C=C\c3ccc4OCOc4c3)n(C)c2C1=O		6.33	A2AAR bioactivity dataset
CHEMBL523465_457792	COc1cccc(CN2C(=O)N(Cc3ccccc3OC)c4cnc(NC5CC5)nc24)c1		5.04	A2AAR bioactivity dataset
CHEMBL252245_422926	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4cc(on4)c5ccccc5)c3		6.38	A2AAR bioactivity dataset
CHEMBL275149_18817	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)N(Cc4ccccc4)Cc5ccccc5)cc3		6.19	A2AAR bioactivity dataset
CHEMBL1800862_1161931	CCC1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4onc(OC)c4		5.82	A2AAR bioactivity dataset
CHEMBL405901_430033	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cn[nH]c3		6.31	A2AAR bioactivity dataset
CHEMBL217085_361734	CCCCNC(=O)[C@@H]1CC[C@H](CC1)c2nc3C(=O)N(CCC)C(=O)N(CCC)c3[nH]2		5.65	A2AAR bioactivity dataset
CHEMBL2381766_1561178	CCN1C(=O)N(CC)c2nc(\C=C\c3ccc(O)c(OC)c3)n(C)c2C1=O		4.92	A2AAR bioactivity dataset
CHEMBL385856_361717	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)N5CCC(CC5)C(=O)O		5.11	A2AAR bioactivity dataset
CHEMBL604885_595496	CCSCCN1C(=O)N(Cc2occc2)c3nc(Cc4cccs4)n(C)c3C1=O		6.05	A2AAR bioactivity dataset
CHEMBL216269_361728	CCCN1C(=O)N2C[C@H](N=C2c3[nH]c(nc13)C45CCC(O)(CC4)CC5)C(C)C		5.8	A2AAR bioactivity dataset
CHEMBL274199_361774	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@H](CC3)NC(=O)OCc4ccccc4		5.53	A2AAR bioactivity dataset
CHEMBL604283_595566	O=C1N(CC#C)C(=O)c2[nH]c(Cc3cccs3)nc2N1Cc4occc4		6.35	A2AAR bioactivity dataset
CHEMBL209217_349906	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(CCc4ccccc4)c3		6.24	A2AAR bioactivity dataset
RLE29	NC(=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2)N		6.4076542845912	A2AAR bioactivity dataset
CHEMBL551761_565288	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3occc3		6.31	A2AAR bioactivity dataset
CHEMBL438827_361743	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CO)(CC3)CC4		6.38	A2AAR bioactivity dataset
CHEMBL594728_595447	Fc1cccc(F)c1Cc2nc3N(Cc4occc4)C(=O)N(CC#C)C(=O)c3[nH]2		6.34	A2AAR bioactivity dataset
CHEMBL214228_361725	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@@H](COCc4ccccc4)CC3		5.57	A2AAR bioactivity dataset
CHEMBL260434_431218	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)C(c5ccccc5)c6ccccc6)cc3		5.8	A2AAR bioactivity dataset
CHEMBL407204_431291	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OC(C)(C)C(=O)N4CCN(CC4)c5nc6cc(Cl)ccc6s5)cc3		5	A2AAR bioactivity dataset
CHEMBL569844_560558	CN1C(=O)N(C)c2c([nH]c3cnccc23)C1=O		5	A2AAR bioactivity dataset
CHEMBL259360_430910	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCC(O)(CC4)c5ccc(Cl)cc5)cc3		6.49	A2AAR bioactivity dataset
CHEMBL201650_337192	CCOC(=O)COc1ccc(cc1)c2cc3N(CCCOC)C(=O)N(CC)C(=O)c3[nH]2		6.35	A2AAR bioactivity dataset
CHEMBL438071_336765	COCCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)NC4CCCC4)cc3		6.37	A2AAR bioactivity dataset
CHEMBL541185_556997	CN1C(=O)N(C)c2c([nH]c3cccnc23)C1=O		6.05	A2AAR bioactivity dataset
CHEMBL412112_431129	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(cc5)C(F)(F)F)cc3		6.49	A2AAR bioactivity dataset
CHEMBL260180_430802	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCC(CC4)c5ccccc5)cc3		6.23	A2AAR bioactivity dataset
CHEMBL410066_431249	COc1cc(OCC(=O)N2CCc3ccccc3C2)ccc1c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4		4.92	A2AAR bioactivity dataset
CHEMBL408185_430690	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3		6.34	A2AAR bioactivity dataset
CHEMBL201750_336717	COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		5.31	A2AAR bioactivity dataset
CHEMBL201108_337048	CCCN1C(=O)N(CCC)c2c(Br)c([nH]c2C1=O)c3ccc(OCC(=O)O)cc3		6.31	A2AAR bioactivity dataset
CHEMBL201523_336955	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)O)cc3		6.4	A2AAR bioactivity dataset
CHEMBL429512_430875	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCC(CC4)c5ccc(OC)cc5)cc3		6.4	A2AAR bioactivity dataset
CHEMBL259580_431015	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(F)cc5)cc3		6.33	A2AAR bioactivity dataset
CHEMBL201585_337065	COc1cc(ccc1OCC(=O)Nc2ccc(cc2)C#N)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		6.24	A2AAR bioactivity dataset
CHEMBL294223_430911	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCC(CC4)(c5ccccc5)c6ccccc6)cc3		5.45	A2AAR bioactivity dataset
CHEMBL383638_336710	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)OCC)cc3		5.58	A2AAR bioactivity dataset
CHEMBL466652_479619	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)N4CCN(CC4)c5ccccc5)cc3		6.35	A2AAR bioactivity dataset
CHEMBL199664_337144	CCOC(=O)COc1ccc(cc1)c2cc3N(CCCOC)C(=O)N(C)C(=O)c3[nH]2		5.73	A2AAR bioactivity dataset
CHEMBL258568_431324	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5c(Cl)cncc5Cl)cc3		6.49	A2AAR bioactivity dataset
CHEMBL457442_513434	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(C)cc3		6.2	A2AAR bioactivity dataset
CHEMBL409443_431048	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCN(CC4)c5cccc(Cl)c5)cc3		6.32	A2AAR bioactivity dataset
CHEMBL410934_431016	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5Cl)cc3		5.96	A2AAR bioactivity dataset
CHEMBL561167_558229	CCCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccccc3		6.47	A2AAR bioactivity dataset
CHEMBL563889_560017	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(cc3)c4ccccc4		6.28	A2AAR bioactivity dataset
CHEMBL467270_479557	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4cccs4)cc3		5.65	A2AAR bioactivity dataset
CHEMBL1955923_1281439	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)C3=CC(=O)NN3C		6.02	A2AAR bioactivity dataset
CHEMBL2313283_1512338	CN1C(=O)N(C)c2cc(\C=C\c3ccccc3O)n(C)c2C1=O		5.94	A2AAR bioactivity dataset
CHEMBL486316_523545	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccc(OCCN4CCCC4)c3		6.4	A2AAR bioactivity dataset
CHEMBL520212_523433	COc1cc(ccc1OCCN2CCOCC2)c3nc4N(C)C(=O)N(C)C(=O)c4[nH]3		4	A2AAR bioactivity dataset
CHEMBL488366_523492	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccc(OCCN4CCCCC4)c3		6.1	A2AAR bioactivity dataset
CHEMBL190_381693	CN1C(=O)N(C)c2nc[nH]c2C1=O		5.516	A2AAR bioactivity dataset
CHEMBL2030682_1342739	COCCN1C(c2ccc(F)cc2)c3c(n[nH]c3C1=O)c4ccccc4O		5.91	A2AAR bioactivity dataset
CHEMBL1097072_625674	CN1C(=O)N(C)c2nc(Nc3cccc(C)c3)[nH]c2C1=O		5.92	A2AAR bioactivity dataset
CHEMBL488151_523490	CN(C)CCOc1cccc(c1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2		6.4	A2AAR bioactivity dataset
CHEMBL201447_336722	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)[N+](C)(C)C)cc3		6.15	A2AAR bioactivity dataset
CHEMBL407202_431084	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCN(CC4)c5nc6ccc(Cl)cc6s5)cc3		6.2	A2AAR bioactivity dataset
CHEMBL468306_479556	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccsc4)cc3		5.48	A2AAR bioactivity dataset
CHEMBL258809_430838	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCC(O)(CC4)c5ccccc5)cc3		5.94	A2AAR bioactivity dataset
CHEMBL62350_100299	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3ccccc3		6.34	A2AAR bioactivity dataset
CHEMBL3093327_1607707	CN1C(=O)N(C)c2nc([nH]c2C1=O)[C@]34C[C@@H]5C[C@H](C[C@@H]3C5)C4		6.01	A2AAR bioactivity dataset
CHEMBL488367_523493	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccc(OCCN4CCOCC4)c3		5.85	A2AAR bioactivity dataset
CHEMBL201024_336701	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(C=O)cc4)cc3		6.31	A2AAR bioactivity dataset
CHEMBL377434_336677	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)NCCc5ccc(OC)cc5)cc3		6.37	A2AAR bioactivity dataset
CHEMBL201329_337199	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ncccc4O)cc3		6.49	A2AAR bioactivity dataset
CHEMBL1171379_648226	COc1cc(OCc2onc(n2)c3ccc(Br)cc3)ccc1c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4		6.15	A2AAR bioactivity dataset
CHEMBL258948_431124	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCN(CC4)c5c(Cl)cncc5Cl)cc3		6.19	A2AAR bioactivity dataset
CHEMBL259760_430803	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCC(CC4)(c5ccccc5)c6ccccc6)cc3		5.98	A2AAR bioactivity dataset
CHEMBL381473_336729	CCCN1C(=O)N(CCC)c2c(Cl)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4F)cc3		6.14	A2AAR bioactivity dataset
CHEMBL200012_337152	CCOC(=O)COc1ccc(cc1OC)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2		5.43	A2AAR bioactivity dataset
CHEMBL201133_336956	COCCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)O)cc3		4.94	A2AAR bioactivity dataset
CHEMBL260495_431132	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccn5)cc3		6.15	A2AAR bioactivity dataset
CHEMBL262333_431355	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5Cl)cc3		6.45	A2AAR bioactivity dataset
CHEMBL259869_430840	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCC(CC4)c5ccccc5)cc3		6.1	A2AAR bioactivity dataset
CHEMBL198243_337143	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)O)cc3		6.11	A2AAR bioactivity dataset
CHEMBL199826_336909	COc1cccc(CNC(=O)COc2ccc(cc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3)c1		6.48	A2AAR bioactivity dataset
CHEMBL203196_336827	CN(Cc1ccccc1)C(=O)COc2ccc(cc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		5.99	A2AAR bioactivity dataset
CHEMBL198345_337125	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)O)cc3		5.39	A2AAR bioactivity dataset
CHEMBL201548_336964	CCOC(=O)COc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2		5.71	A2AAR bioactivity dataset
CHEMBL289413_56065	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccccc3		6.19	A2AAR bioactivity dataset
CHEMBL258778_431749	COc1ccccc1N2CCN(CC2)C(=O)COc3ccc(cc3)c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4		5.63	A2AAR bioactivity dataset
CHEMBL201721_336776	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3		6.11	A2AAR bioactivity dataset
CHEMBL511714_479496	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)NCc4ccccc4)cc3		6	A2AAR bioactivity dataset
CHEMBL259912_431174	COc1cc(ccc1OCC(=O)N2CCN(CC2)c3ccccc3)c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4		5.84	A2AAR bioactivity dataset
CHEMBL409726_431778	CC(Oc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2)C(=O)N4CCN(CC4)c5ccccc5		6.45	A2AAR bioactivity dataset
CHEMBL455315_512445	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(cc3)C(=O)O		6.03	A2AAR bioactivity dataset
CHEMBL409725_431775	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(O)cc5)cc3		6.21	A2AAR bioactivity dataset
CHEMBL382413_337055	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)O)cc3		5.38	A2AAR bioactivity dataset
CHEMBL456816_513651	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(cc3)C(=O)C		6.49	A2AAR bioactivity dataset
CHEMBL457015_513654	CCCN1C(=O)N(C)c2c(O)c([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)C		6.33	A2AAR bioactivity dataset
CHEMBL38528_55906	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccccc3		6.32	A2AAR bioactivity dataset
CHEMBL459553_513431	CN1C(=O)N(C)c2c(O)c([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)C		6.16	A2AAR bioactivity dataset
CHEMBL512388_513364	CN1C(=O)N(C)c2c(O)c([nH]c2C1=O)c3ccc(C)cc3		5.61	A2AAR bioactivity dataset
CHEMBL512216_513362	CN1C(=O)N(C)c2c(O)c([nH]c2C1=O)c3ccccc3		5.83	A2AAR bioactivity dataset
CHEMBL199697_337126	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OC(C)C(=O)O)cc3		6	A2AAR bioactivity dataset
CHEMBL198191_337028	CCN1C(=O)N(CCCOC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)O)cc3		6.03	A2AAR bioactivity dataset
CHEMBL260179_430801	COc1ccc(cc1)C2CCN(CC2)C(=O)COc3ccc(cc3OC)c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4		6.06	A2AAR bioactivity dataset
CHEMBL263895_431777	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ncccn5)cc3		6.38	A2AAR bioactivity dataset
CHEMBL259151_430908	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCC(CC4)c5ccccc5OC)cc3		6.39	A2AAR bioactivity dataset
CHEMBL259857_430945	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCC(CC4)c5ccccc5)cc3		5.99	A2AAR bioactivity dataset
CHEMBL259913_431176	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3		5.81	A2AAR bioactivity dataset
CHEMBL468296_479431	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccccn4)cc3		6.31	A2AAR bioactivity dataset
CHEMBL259155_431213	COc1cc(ccc1OCC(=O)N2CCc3ccccc3C2)c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4		5.17	A2AAR bioactivity dataset
CHEMBL409481_430982	CCN1C(=O)N(CC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5)cc3		6.16	A2AAR bioactivity dataset
CHEMBL426660_336823	COc1cc(OCC(=O)Nc2ccccc2)ccc1c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		5.98	A2AAR bioactivity dataset
CHEMBL370378_336697	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3		5.91	A2AAR bioactivity dataset
CHEMBL410297_431325	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(cc5)C#N)cc3		6.45	A2AAR bioactivity dataset
CHEMBL372148_337015	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)c5ccccc5)cc3		5.58	A2AAR bioactivity dataset
CHEMBL259105_430691	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3		6.37	A2AAR bioactivity dataset
CHEMBL260692_431434	CC(Oc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2)C(=O)N4CCN(CC4)c5ccc(C)cc5		6.41	A2AAR bioactivity dataset
CHEMBL428604_431128	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OC(C)(C)C(=O)N4CCN(CC4)c5ccccc5)cc3		6.25	A2AAR bioactivity dataset
CHEMBL427602_431090	CN1CCN(CC1)C(=O)COc2ccc(cc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		6.1	A2AAR bioactivity dataset
CHEMBL201745_336831	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)NC4CCCC4)cc3		6.16	A2AAR bioactivity dataset
CHEMBL261212_431083	COCCN1C(=O)N(CCOC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5)cc3		6.4	A2AAR bioactivity dataset
CHEMBL412275_431131	CC(Oc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2)C(=O)N4CCN(CC4)c5ccccc5Cl		6.13	A2AAR bioactivity dataset
CHEMBL202876_336967	CCN(Cc1ccccc1)C(=O)COc2ccc(cc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3		6.05	A2AAR bioactivity dataset
CHEMBL259733_431290	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(F)cc5)cc3		6.49	A2AAR bioactivity dataset
CHEMBL259056_430981	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5)cc3		6.15	A2AAR bioactivity dataset
CHEMBL261056_431395	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(Cl)cc5)cc3		6.4	A2AAR bioactivity dataset
CHEMBL428605_431751	COc1cc(OCC(=O)N2CCN(CC2)c3ccccc3)ccc1c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4		5.15	A2AAR bioactivity dataset
CHEMBL261554_430316	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cc(on4)c5ccc(Cl)cc5)c3		6.11	A2AAR bioactivity dataset
CHEMBL378743_349729	CC(C)CN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(F)c4)c3		5.89	A2AAR bioactivity dataset
CHEMBL485862_500067	CC(=O)NCCNc1nc(nc2[nH]c(cc12)C(=O)N3CCN(CCCc4ccccc4)CC3)c5ccccc5		6.48	A2AAR bioactivity dataset
CHEMBL428086_430342	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4onc(n4)c5ccc(Cl)cc5)c3		5.42	A2AAR bioactivity dataset
CHEMBL208920_349753	CC(C)CN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		5.37	A2AAR bioactivity dataset
CHEMBL42442_63952	COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c3ccccc3		6.07	A2AAR bioactivity dataset
CHEMBL398787_402818	O=C(N(C(=O)c1ccccc1)C2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5)c6ccccc6		5.32	A2AAR bioactivity dataset
CHEMBL200278_335186	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5OC)c3		5.8	A2AAR bioactivity dataset
CHEMBL372951_335264	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccccc5OC)c3		5.47	A2AAR bioactivity dataset
CHEMBL441530_349948	CC(C)CN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3		5.96	A2AAR bioactivity dataset
CHEMBL482855_500402	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4		6.48	A2AAR bioactivity dataset
CHEMBL597955_603740	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4cccs4)[nH]c3C1=O		5.4	A2AAR bioactivity dataset
CHEMBL595431_595507	CCN1C(=O)N(Cc2occc2)c3nc(Cc4cccs4)[nH]c3C1=O		6.44	A2AAR bioactivity dataset
CHEMBL604896_595506	CCN1C(=O)N(Cc2occc2)c3nc(Cc4occc4)[nH]c3C1=O		6.28	A2AAR bioactivity dataset
CHEMBL482436_500129	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4		6.48	A2AAR bioactivity dataset
CHEMBL252045_422925	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4noc(n4)c5ccccc5)c3		5.75	A2AAR bioactivity dataset
CHEMBL324100_182055	O=C1N2C(=NN=C1c3occc3)N(c4ccccc4)c5ccccc25		5.49	A2AAR bioactivity dataset
CHEMBL261525_430405	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccccn4		6.39	A2AAR bioactivity dataset
CHEMBL260933_430009	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		5.48	A2AAR bioactivity dataset
CHEMBL251870_422417	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		6.4	A2AAR bioactivity dataset
CHEMBL265213_430030	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3		5.6	A2AAR bioactivity dataset
CHEMBL607371_595481	C=CCN1C(=O)N(Cc2occc2)c3nc(Cc4cccs4)[nH]c3C1=O		5.84	A2AAR bioactivity dataset
CHEMBL594255_595495	CCN1C(=O)N(Cc2occc2)c3nc(Cc4ccccc4)[nH]c3C1=O		5.98	A2AAR bioactivity dataset
CHEMBL261817_429979	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cn[nH]c3		5.91	A2AAR bioactivity dataset
CHEMBL64894_98346	CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C		5.72	A2AAR bioactivity dataset
CHEMBL1367932_791816	CCc1cc2C(=O)C(=COc2cc1O)c3cscn3		5.8	A2AAR bioactivity dataset
CHEMBL1760026_1139800	NC1=NC(=CC2=NN(Cc3ccccc3)C(=O)N12)c4cccc(CO)c4		5.77	A2AAR bioactivity dataset
CHEMBL603095_603196	CN1C(=O)C=C2c3ccccc3C(=O)c4c(N)ccc1c24		6.19	A2AAR bioactivity dataset
CHEMBL270300_441969	CN1C2C(N(C)c3cnccc23)C(=O)N(C)C1=O		5.38	A2AAR bioactivity dataset
CHEMBL211521_352715	CCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)NCCc4ccccc4		6.11	A2AAR bioactivity dataset
CHEMBL2070720_1360872	Nc1ccc(cc1)C(=O)Nc2ccc(O)c(c2)c3nc4ccccc4[nH]3		5.8	A2AAR bioactivity dataset
CHEMBL372084_335214	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccc(Cl)cc5)c3		5.75	A2AAR bioactivity dataset
CHEMBL3342774_1794921	OC(=O)[C@@H]1CC[C@@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(ccc5[nH]4)C(F)(F)F		5.1	A2AAR bioactivity dataset
CHEMBL3342775_1794922	OC(=O)[C@@H]1CC[C@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(ccc5[nH]4)C(F)(F)F		5.34	A2AAR bioactivity dataset
CHEMBL251874_422426	CCCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3		5.47	A2AAR bioactivity dataset
CHEMBL10_250	CS(=O)c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4		5.47	A2AAR bioactivity dataset
CHEMBL1762507_1139801	COc1ccc(cc1)C2=CC3=NN(Cc4ccccc4)C(=O)N3C(=N2)N		6.2	A2AAR bioactivity dataset
CHEMBL200779_335213	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5)c3		5.96	A2AAR bioactivity dataset
CHEMBL2070718_1360870	CCOC(=O)c1nc[nH]c1N=Nc2c(O)ccc3ccccc23		5.9	A2AAR bioactivity dataset
CHEMBL199732_335292	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccccc5Cl)c3		5.6	A2AAR bioactivity dataset
CHEMBL200370_335170	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5Cl)c3		5.6	A2AAR bioactivity dataset
CHEMBL600405_602428	Cc1ccc(cc1)N2C(=O)c3cccc(N)c3C2=O		5.54	A2AAR bioactivity dataset
CHEMBL210808_349105	CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		6.35	A2AAR bioactivity dataset
CHEMBL399203_397382	Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Oc4ccccc4)[N+](=O)[O-]		4.6	A2AAR bioactivity dataset
CHEMBL251873_422424	CCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3		5.42	A2AAR bioactivity dataset
CHEMBL183183_302666	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5ccccc5C(F)(F)F)cc3		5.5	A2AAR bioactivity dataset
CHEMBL1800791_1161859	CC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(OCc6ccccc6)nn5C		5.7	A2AAR bioactivity dataset
CHEMBL368442_302671	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5cccc(Cl)c5)cc3		6.39	A2AAR bioactivity dataset
CHEMBL555047_557010	CCCOc1cnc2c3N(CCC)C(=O)N(CCC)C(=O)c3[nH]c2c1		5.83	A2AAR bioactivity dataset
CHEMBL508090_512446	CCCN1C(=O)N(CCC)c2c(OS(=O)(=O)O)c([nH]c2C1=O)c3occc3		6.39	A2AAR bioactivity dataset
CHEMBL259565_430374	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cnn(c3)c4ccc(nc4)C(F)(F)F		5.27	A2AAR bioactivity dataset
CHEMBL273807_18536	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3		6.29833333333333	A2AAR bioactivity dataset
CHEMBL552304_563414	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4cccnc4)cc3		6.12	A2AAR bioactivity dataset
CHEMBL563259_567024	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)N(C)C)cc3		5.75	A2AAR bioactivity dataset
CHEMBL259129_430076	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		6.2	A2AAR bioactivity dataset
CHEMBL2313293_1512348	CN1C(=O)N(C)c2cc(\C=C\c3cccc(Cl)c3)n(C)c2C1=O		6.37	A2AAR bioactivity dataset
CHEMBL2181965_1442795	CCCN1C(=O)N2CCN=C2c3[nH]c(nc13)c4ccc(Br)cc4		6.33	A2AAR bioactivity dataset
CHEMBL596125_595457	CSCCN1C(=O)N(Cc2occc2)c3nc(Cc4c(F)cccc4F)[nH]c3C1=O		5.91	A2AAR bioactivity dataset
CHEMBL554967_555290	CCCN1C(=O)N(CCC)c2c([nH]c3cnccc23)C1=O		5.44	A2AAR bioactivity dataset
CHEMBL593216_595494	CN1C(=O)N(Cc2occc2)c3nc(Cc4occc4)[nH]c3C1=O		6.37	A2AAR bioactivity dataset
CHEMBL550313_564045	CCCN1C(=O)N(CCC)c2c([nH]c3cccnc23)C1=O		6.24	A2AAR bioactivity dataset
CHEMBL409852_430098	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3		6.39	A2AAR bioactivity dataset
CHEMBL598819_603502	CCCN1C(=O)N(CCSCC)c2nc([nH]c2C1=O)c3ccccc3		5.84	A2AAR bioactivity dataset
CHEMBL519726_523436	CCN(CC)CCOc1cc(ccc1OC)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2		6.22	A2AAR bioactivity dataset
CHEMBL485698_523437	COc1ccc(cc1OCCN2CCCCC2)c3nc4N(C)C(=O)N(C)C(=O)c4[nH]3		5.57	A2AAR bioactivity dataset
CHEMBL486719_523434	COc1cc(ccc1OCCN2CCCC2)c3nc4N(C)C(=O)N(C)C(=O)c4[nH]3		6	A2AAR bioactivity dataset
CHEMBL472883_524311	COc1cc(ccc1OCCN2CCCCC2)c3nc4N(C)C(=O)N(C)C(=O)c4[nH]3		6.16	A2AAR bioactivity dataset
CHEMBL516188_524310	CCN(CC)CCOc1ccc(cc1OC)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2		5.96	A2AAR bioactivity dataset
CHEMBL402474_431255	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5nc6ccc(Cl)cc6s5)cc3		6.09	A2AAR bioactivity dataset
CHEMBL562427_559923	CCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3		6.38	A2AAR bioactivity dataset
CHEMBL486720_523435	COc1ccc(cc1OCCN(C)C)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2		6.4	A2AAR bioactivity dataset
CHEMBL472684_524309	COc1cc(ccc1OCCN(C)C)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2		6.22	A2AAR bioactivity dataset
CHEMBL427736_430375	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(c4)c5ccc(nc5)C(F)(F)F		5.64	A2AAR bioactivity dataset
CHEMBL212625_352423	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccccc5)CC4		6.32	A2AAR bioactivity dataset
CHEMBL2313274_1512329	CN1C(=O)N(C)c2cc(\C=C\c3cccc(N)n3)n(C)c2C1=O		6.05	A2AAR bioactivity dataset
CHEMBL278039_18967	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3		5.26	A2AAR bioactivity dataset
CHEMBL17003_18977	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3		5.78	A2AAR bioactivity dataset
CHEMBL260878_430404	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccc(C)nc4		6.17	A2AAR bioactivity dataset
CHEMBL258507_430100	CCCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		6.32	A2AAR bioactivity dataset
CHEMBL486481_500554	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(CC4)c5ccc(OC)cc5		5.43	A2AAR bioactivity dataset
CHEMBL259772_430376	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccc(nc4)C(F)(F)F		5.65	A2AAR bioactivity dataset
CHEMBL2313294_1512349	COc1cccc(\C=C\c2cc3N(C)C(=O)N(C)C(=O)c3n2C)c1		6.41	A2AAR bioactivity dataset
CHEMBL208824_349422	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		6.16	A2AAR bioactivity dataset
CHEMBL1170166_648171	CCCN1C(=O)Nc2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3		5.19	A2AAR bioactivity dataset
CHEMBL450826_500015	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OC(C)(C)C(=O)N4CCN(CC4)c5nc6cc(Cl)ccc6s5)cc3		5	A2AAR bioactivity dataset
CHEMBL406775_430101	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cn[nH]c3		5.86	A2AAR bioactivity dataset
CHEMBL437301_349379	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3		5.46	A2AAR bioactivity dataset
CHEMBL604492_595456	CSCCN1C(=O)N(Cc2occc2)c3nc(Cc4cccs4)[nH]c3C1=O		5.68	A2AAR bioactivity dataset
CHEMBL2313296_1512351	CN1C(=O)N(C)c2cc(\C=C\c3ccc(F)cc3)n(C)c2C1=O		6.37	A2AAR bioactivity dataset
CHEMBL261819_429976	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cnn(Cc4cccc(F)c4)c3		5.42	A2AAR bioactivity dataset
CHEMBL258499_429977	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		5.96	A2AAR bioactivity dataset
CHEMBL2313298_1512353	CN1C(=O)N(C)c2cc(\C=C\c3ccc(cc3)C(F)(F)F)n(C)c2C1=O		6.28	A2AAR bioactivity dataset
CHEMBL158507_261373	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccccc3		5.68	A2AAR bioactivity dataset
CHEMBL260975_430132	CCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3		6.35	A2AAR bioactivity dataset
CHEMBL16741_18683	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)OC)cc3		5.51	A2AAR bioactivity dataset
CHEMBL7098_2196	CN1C2=NN=C(C(=O)N2c3ccccc13)c4occc4		5.58	A2AAR bioactivity dataset
CHEMBL2070726_1360878	CC1CCN(CC1)C(=O)c2ccc3C(=O)Nc4c(nnn4c3c2)c5ccccc5		5.6	A2AAR bioactivity dataset
CHEMBL2113095_1385346	N#Cc1cccc(c1)c2nc(Nc3cnccn3)sc2n4ccnc4		6.46	A2AAR bioactivity dataset
CHEMBL2070722_1360874	N\C(=N/C(=O)CN1C(=O)C2CCCCC2C1=O)\Nc3nc4ccccc4s3		5.3	A2AAR bioactivity dataset
CHEMBL3819594_2090503	Oc1ccc2C=C(C(=O)Oc2c1O)c3cccs3		5	A2AAR bioactivity dataset
CHEMBL3818884_2090502	Oc1cccc2C=C(C(=O)Oc12)c3cccs3		5.13	A2AAR bioactivity dataset
CHEMBL87496_139928	CCOC(=O)c1sc(SCc2ccccc2)c3C(=O)CCCc13		4.205	A2AAR bioactivity dataset
CHEMBL1077749_618123	Cc1ccc(s1)C(=O)c2nc(C)nc3ccsc23		5.11	A2AAR bioactivity dataset
CHEMBL458409_466103	Cc1cc2c(c(C)c1O)c3ccncc3n2C		4.09	A2AAR bioactivity dataset
CHEMBL258901_427655	CN(C)c1nc(c2cocc2)c3sccc3n1		6.13	A2AAR bioactivity dataset
LUF5751	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CCCC4		5.80354745829661	A2AAR bioactivity dataset
LUF5746	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CCC4		5.87063240427701	A2AAR bioactivity dataset
LUF5737	CC(C)C(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3		5.82798119057544	A2AAR bioactivity dataset
CHEMBL1271432_710684	COc1cccc(c1)n2c(NC(=O)c3cccc(c3)C#N)nc4cc(cnc24)C(=O)N5CCCCC5		6.49	A2AAR bioactivity dataset
CHEMBL2070723_1360875	CC1=C(C(C(=C(N1)SCC(=O)N)C#N)c2occc2)C(=O)Nc3nc4ccccc4s3		5.2	A2AAR bioactivity dataset
CHEMBL1290324_716739	CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(CCC(F)(F)F)c2c1)c3nccs3)c4ccccc4		6.06	A2AAR bioactivity dataset
CHEMBL3217878_1724252	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4cccc(c4)[N+](=O)[O-]		5.43	A2AAR bioactivity dataset
CHEMBL3403728_1833952	CCOC(=O)c1c2CCCCc2sc1NC(=O)c3sc(Nc4ccccc4)nc3c5ccc(C)cc5		4.55	A2AAR bioactivity dataset
CHEMBL122819_201592	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(OCC)cc4		6.24	A2AAR bioactivity dataset
CHEMBL1080067_618493	O=C(c1ccncc1)c2nc(NCc3cccnc3)nc4ccsc24		5.71	A2AAR bioactivity dataset
CHEMBL1671918_1068942	CCCC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		6.46	A2AAR bioactivity dataset
CHEMBL1222372_688808	O=C(Nc1nc(c2ccccc2)c(s1)c3nocn3)c4ccccc4		6.48	A2AAR bioactivity dataset
CHEMBL458947_466115	Cc1cc2c(c(C)c1O)c3ncccc3n2C		4.36	A2AAR bioactivity dataset
CHEMBL1079132_618419	O=C(c1ccsc1)c2nc(NCc3cccnc3)nc4ccsc24		6.39	A2AAR bioactivity dataset
CHEMBL68500_108752	O=C1NC(=O)c2nc3ccccc3nc2N1		6.03	A2AAR bioactivity dataset
CHEMBL1671919_1068943	CCC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		6.05	A2AAR bioactivity dataset
CHEMBL1081873_618492	O=C(c1cccnc1)c2nc(NCc3cccnc3)nc4ccsc24		5.93	A2AAR bioactivity dataset
CHEMBL194756_327878	CN1CCN(CC1)NC(=O)c2cnc3nc(C)ccc3c2O		5.76	A2AAR bioactivity dataset
CHEMBL1271121_710370	COc1ccc(Cn2c(NC(=O)c3cccc(c3)C#N)nc4cc(cnc24)C(=O)N5CCCCC5)cc1		5.91	A2AAR bioactivity dataset
CHEMBL2151120_1421784	CC(Oc1ccccc1)C(=O)Nc2nc(n[nH]2)c3cccc(C)c3		5.7	A2AAR bioactivity dataset
CHEMBL2151121_1421785	C[C@@H](Oc1ccccc1)C(=O)Nc2nc(n[nH]2)c3cccc(C)c3		5.75	A2AAR bioactivity dataset
CHEMBL1078085_618265	Cc1ccc(s1)C(=O)c2nc(NCCc3ccccn3)nc4ccsc24		6.46	A2AAR bioactivity dataset
CHEMBL198769_327793	Cc1ccc2c(O)c(CC(=O)NC3CCCCC3)cnc2n1		5.15	A2AAR bioactivity dataset
CHEMBL3114162_1617128	Clc1nc(nc2nn(CCc3ccccc3)cc12)N(C(=O)c4ccccc4)C(=O)c5ccccc5		5.27	A2AAR bioactivity dataset
CHEMBL3114140_1617106	CC(C)n1cc2c(Cl)nc(N)nc2n1		5.48	A2AAR bioactivity dataset
CHEMBL3403741_1833965	CCOC(=O)c1c(C)c(sc1NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)C(=O)OC		4.58	A2AAR bioactivity dataset
CHEMBL2113094_1385345	N#Cc1cccc(c1)c2nc(Nc3cnccn3)sc2n4cncn4		5.45	A2AAR bioactivity dataset
CHEMBL600609_602429	COCCOC(=O)c1sc(N)c(C#N)c1C		4.77	A2AAR bioactivity dataset
CHEMBL1501213_925097	NC(=O)C1CCN(CC1)C(=O)c2ccc3c(c2)nc(SCC#N)n4c5ccccc5nc34		6	A2AAR bioactivity dataset
CHEMBL264699_428480	FC(F)(F)c1nc(C(=O)c2cccnc2)c3sccc3n1		6.36	A2AAR bioactivity dataset
CHEMBL601414_602125	CCCc1ccc2c(N)c(sc2n1)C(=O)c3ccccc3		5.89	A2AAR bioactivity dataset
CHEMBL1795502_1158542	Cn1cc2c3cccc(OCc4ccccc4)c3nc(N)c2n1		6.13	A2AAR bioactivity dataset
CHEMBL1082001_612973	Nc1n[nH]c2nc(c3occc3)c(cc12)c4ccncn4		6.07	A2AAR bioactivity dataset
CHEMBL600992_602127	CCc1nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2cc1C		5.04	A2AAR bioactivity dataset
CHEMBL2113096_1385347	Cc1nccn1c2sc(Nc3cnccn3)nc2c4cccc(c4)C#N		5.78	A2AAR bioactivity dataset
CHEMBL3222102_1728519	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4oc5ccccc5c4		6.46	A2AAR bioactivity dataset
LUF5738	CCC(CC)C(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3		5.87549577516572	A2AAR bioactivity dataset
CHEMBL3114141_1617107	CC(C)(C)Cn1cc2c(Cl)nc(N)nc2n1		5.39	A2AAR bioactivity dataset
CHEMBL3764736_2068719	Cn1nccc1c2cccc3c(nc(N)nc23)C(=O)NCc4cccc5cccnc45		5.99	A2AAR bioactivity dataset
CHEMBL1081160_618668	CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c4cccs4)c2s1		5.85	A2AAR bioactivity dataset
CHEMBL126061_204881	CCCCc1nc2[nH]ncc2c3nc(nn13)c4ccc(OC)cc4		5.59	A2AAR bioactivity dataset
CHEMBL265465_427814	OC(c1ccccc1)c2nc(nc3ccsc23)C(F)(F)F		5.52	A2AAR bioactivity dataset
CHEMBL262987_340179	Cn1cc2c(nc(NC(=O)Nc3ccc4ccccc4n3)n5nc(nc25)c6occc6)n1		6.09	A2AAR bioactivity dataset
CHEMBL261754_427704	CN(C)c1nc(c2cc3ccccc3s2)c4sccc4n1		5.88	A2AAR bioactivity dataset
CHEMBL1079142_618423	Cc1ccc(cc1)C(=O)c2nc(NCc3cccnc3)nc4ccsc24		6.36	A2AAR bioactivity dataset
CHEMBL1221508_687935	CCn1nnc(n1)c2sc(NC(=O)Cc3ccccc3)nc2c4ccccc4		6.34	A2AAR bioactivity dataset
CHEMBL1714515_1095246	O=C(CCN1C(=O)c2ccccc2C1=O)Nc3nc4ccccc4s3		5.3	A2AAR bioactivity dataset
CHEMBL264698_428479	FC(F)(F)c1nc(C(=O)c2ccccn2)c3sccc3n1		5.24	A2AAR bioactivity dataset
CHEMBL3765387_2068705	Nc1cc(C(=O)NCc2cccc3cccnc23)c4ccccc4n1		6.08	A2AAR bioactivity dataset
CHEMBL2070727_1360879	COCC1=CC(O)N=C(Nc2nc(C)c3ccccc3n2)N1		6.2	A2AAR bioactivity dataset
CHEMBL1161797_643336	OC(=O)Nc1nc(c2cccc(c2)C#N)c(s1)n3cncn3		5.25	A2AAR bioactivity dataset
CHEMBL405696_442033	CN1C2C(Nc3cccnc23)C(=O)N(C)C1=O		6.05	A2AAR bioactivity dataset
CHEMBL3818444_2090496	CC(=O)Oc1cccc2C=C(C(=O)Oc12)c3cccs3		4.73	A2AAR bioactivity dataset
CHEMBL1271434_710686	CCOCCCn1c(NC(=O)c2cccc(c2)C#N)nc3cc(cnc13)C(=O)N4CCOCC4		5.96	A2AAR bioactivity dataset
LUF5734	CCC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3		6.04914854111145	A2AAR bioactivity dataset
CHEMBL1079059_618122	Cc1ccc(s1)C(=O)c2ncnc3ccsc23		5.18	A2AAR bioactivity dataset
CHEMBL1290436_716852	O=C(COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)NCc5ccccc5		5.46	A2AAR bioactivity dataset
CHEMBL604728_602289	Cc1ccc(Nc2nc(N)nc(CN3C(=O)NC4(CCCCC4)C3=O)n2)cc1		5.55	A2AAR bioactivity dataset
CHEMBL9514_5575	COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3cccs3		5.38	A2AAR bioactivity dataset
CHEMBL1082063_618722	O=C(NC1CCCCC1)c2nc(NCc3cccnc3)nc4ccsc24		5.51	A2AAR bioactivity dataset
CHEMBL1076503_618721	O=C(NC1CC1)c2nc(NCc3cccnc3)nc4ccsc24		6.15	A2AAR bioactivity dataset
LUF7330	COc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)NC(=N)N)cc1		6.43259281483977	A2AAR bioactivity dataset
CHEMBL3401303_1831503	CCN(CC)CCCCC(=O)Nc1ccc(cc1)C(=O)Nc2nccs2		6.08	A2AAR bioactivity dataset
CHEMBL1289676_716084	OC[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5		5.72	A2AAR bioactivity dataset
CHEMBL1289569_715976	CC[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5		5.84	A2AAR bioactivity dataset
CHEMBL406745_427547	CN(C)c1nc(c2cn[nH]c2)c3sccc3n1		5.51	A2AAR bioactivity dataset
CHEMBL1082002_612974	o1cccc1c2nc3[nH]ncc3cc2c4ccncn4		5.78	A2AAR bioactivity dataset
CHEMBL1080512_613051	o1cccc1c2nc3[nH]ccc3cc2c4ccncn4		6.21	A2AAR bioactivity dataset
CHEMBL408895_442001	CN1C2C(Nc3cnccc23)C(=O)N(C)C1=O		5	A2AAR bioactivity dataset
CHEMBL3818301_2090499	CC(=O)Oc1ccc2C=C(C(=O)Oc2c1OC(=O)C)c3ccsc3		4.69	A2AAR bioactivity dataset
CHEMBL3819209_2090498	CC(=O)Oc1cccc2C=C(C(=O)Oc12)c3ccsc3		4.83	A2AAR bioactivity dataset
CHEMBL1444408_868292	CSc1nc2nc3CCN(Cc4ccccc4)Cc3c(O)n2n1		6.15	A2AAR bioactivity dataset
CHEMBL408869_427895	OC(c1ccccc1)c2cc(nc3ccccc23)C(F)(F)F		5.02	A2AAR bioactivity dataset
CHEMBL1278104_714087	Cc1nc2C(=S)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6		6.24	A2AAR bioactivity dataset
CHEMBL3114157_1617123	FC(F)(F)c1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2		4.79	A2AAR bioactivity dataset
CHEMBL1098109_625616	Cn1cc2c(NC(=O)c3cccc(Cl)c3)nc(nc2n1)c4ccccc4		6.05	A2AAR bioactivity dataset
CHEMBL405027_428481	FC(F)(F)c1nc(C(=O)c2ccncc2)c3sccc3n1		5.86	A2AAR bioactivity dataset
CHEMBL203506_339885	Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)s1		6.04	A2AAR bioactivity dataset
CHEMBL382665_340061	Cn1cc2c(nc(NC(=O)Nc3occc3)n4nc(nc24)c5occc5)n1		6.46	A2AAR bioactivity dataset
CHEMBL204753_339870	Cc1sccc1NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5		6.39	A2AAR bioactivity dataset
CHEMBL381123_340062	Cn1cc2c(nc(NC(=O)Nc3cocc3)n4nc(nc24)c5occc5)n1		6.4	A2AAR bioactivity dataset
CHEMBL78659_127595	CC(C)C[C@@H](CO)Nc1[nH]c(nc2nc(C)c(C)c12)c3ccccc3		5.95	A2AAR bioactivity dataset
CHEMBL1079116_618339	Clc1ccc(s1)C(=O)c2nc(NCc3cccnc3)nc4ccsc24		5.81	A2AAR bioactivity dataset
CHEMBL3819313_2091396	COc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)N=C(N)N)cc1		5.36	A2AAR bioactivity dataset
CHEMBL1081335_618670	CCNC(=O)c1nc(NCc2cccnc2)nc3ccsc13		5.6	A2AAR bioactivity dataset
CHEMBL1079141_618422	O=C(c1ccccc1)c2nc(NCc3cccnc3)nc4ccsc24		5.79	A2AAR bioactivity dataset
CHEMBL81336_128190	C[C@@H](Nc1[nH]c(nc2nc(C)c(C)c12)c3ccccc3)c4ccccc4		5.41	A2AAR bioactivity dataset
LUF5900	CC(C)(C)C(=O)Nc1nc2c(CCc3ccccc23)s1		6.46470587995723	A2AAR bioactivity dataset
LUF5752	CC(C)CC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3		5.92445303860747	A2AAR bioactivity dataset
CHEMBL1290210_716624	C[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5		5.61	A2AAR bioactivity dataset
CHEMBL3818205_2091399	NC(=NC(=O)c1nc(Cl)c(NCCc2ccc3OCOc3c2)nc1N)N		5.25	A2AAR bioactivity dataset
CHEMBL601208_602195	Nc1c(sc2nc3CCCCc3cc12)C(=O)Nc4ccc(cc4)[N+](=O)[O-]		4.82	A2AAR bioactivity dataset
CHEMBL3133071_1625161	Cc1csc(n1)C2=COc3cc(O)ccc3C2=O		5.7	A2AAR bioactivity dataset
CHEMBL3745868_2057010	O=C(Nc1nc(cs1)C2CC2)c3cc4ccccc4s3		5.54	A2AAR bioactivity dataset
CHEMBL1222373_688809	O=C(Cc1ccccc1)Nc2nc(c3ccccc3)c(s2)c4nocn4		6.15	A2AAR bioactivity dataset
CHEMBL1081334_618669	CNC(=O)c1nc(NCc2cccnc2)nc3ccsc13		5.15	A2AAR bioactivity dataset
CHEMBL1099100_625752	Cc1cc(C)nc(NC(=N)NCCc2ccsc2)n1		6.4	A2AAR bioactivity dataset
CHEMBL265464_427813	OC(c1ccccc1)c2nc(nc3ccccc23)C(F)(F)F		5.19	A2AAR bioactivity dataset
CHEMBL260758_428386	FC(F)(F)c1nc(C(=O)c2nccs2)c3sccc3n1		6.48	A2AAR bioactivity dataset
CHEMBL3818888_2091397	COc1cccc(CCNc2nc(N)c(nc2Cl)C(=O)N=C(N)N)c1		5.09	A2AAR bioactivity dataset
CHEMBL526134_509934	COc1ccc(cc1)N2N=C3N(C2=O)c4ccccc4N=C3NC(=O)c5ccncc5		6.4	A2AAR bioactivity dataset
LUF5892	COc1cccc2c1CCc3sc(NC(=O)c4ccccc4)nc23		6.43297363384094	A2AAR bioactivity dataset
CHEMBL1222371_688807	CC(C)CC(=O)Nc1nc(c2ccccc2)c(s1)c3nocn3		6.47	A2AAR bioactivity dataset
CHEMBL1080327_612975	o1cccc1c2nc3[nH]cnc3cc2c4ccncn4		5.44	A2AAR bioactivity dataset
CHEMBL592679_597391	Cc1ccc(cc1)C(=O)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4		5.2	A2AAR bioactivity dataset
CHEMBL3401295_1831494	CC(C)CCNc1ccc(cc1)C(=O)Nc2nccs2		6.14	A2AAR bioactivity dataset
CHEMBL1079232_618491	COc1ccc(cc1)C(=O)c2nc(NCc3cccnc3)nc4ccsc24		6.2	A2AAR bioactivity dataset
CHEMBL1096751_625611	COc1ccc2c(oc3c(c4ccncc4)c(C#N)c(N)c(C#N)c23)c1		5.57	A2AAR bioactivity dataset
CHEMBL1076504_618720	CC(C)NC(=O)c1nc(NCc2cccnc2)nc3ccsc13		5.58	A2AAR bioactivity dataset
CHEMBL1079044_618421	O=C(c1cncs1)c2nc(NCc3cccnc3)nc4ccsc24		5.77	A2AAR bioactivity dataset
CHEMBL3819227_2090504	Oc1cccc2C=C(C(=O)Oc12)c3ccsc3		5.01	A2AAR bioactivity dataset
CHEMBL3818574_2090505	Oc1ccc2C=C(C(=O)Oc2c1O)c3ccsc3		4.83	A2AAR bioactivity dataset
CHEMBL3314926_1781651	OC(=O)c1cnc(NCc2ccc(F)cc2)n3nc(nc13)c4occc4		5.19	A2AAR bioactivity dataset
CHEMBL1093202_623048	O=C(Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccccc5)c6ccccc6		6.02	A2AAR bioactivity dataset
CHEMBL1935758_1273240	COc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c5nc(nn25)c6occc6)cc1		6.2	A2AAR bioactivity dataset
CHEMBL258849_433133	COCCNc1nc2ccccc2n3nc(nc13)c4occc4		5.51	A2AAR bioactivity dataset
CHEMBL1834573_1178619	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(cc4)C(F)(F)F)n1		5.16	A2AAR bioactivity dataset
CHEMBL2413254_1574477	Cn1cc2c(nc(NCCCOCCOCCCOCCOCCCNC(=S)Nc3ccc(C4C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)n7nc(nc27)c8occc8)n1		5.22	A2AAR bioactivity dataset
CHEMBL3314872_1781596	COc1ccc(CNc2ncc(C(=O)O)c3nc(nn23)c4occc4)cc1OC		5.27	A2AAR bioactivity dataset
CHEMBL263370_432996	O=C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5occc5		6.4	A2AAR bioactivity dataset
CHEMBL3314910_1781635	CCOC(=O)c1cnc(N2CCOCC2)n3nc(nc13)c4occc4		4.75	A2AAR bioactivity dataset
CHEMBL3410305_1837081	CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc3nn(C)cc13		4.93	A2AAR bioactivity dataset
CHEMBL1927440_1268396	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)c5ccccc5		6.46	A2AAR bioactivity dataset
CHEMBL3314906_1781631	CCOC(=O)c1cnc(N2CCCC2)n3nc(nc13)c4occc4		4.99	A2AAR bioactivity dataset
CHEMBL3314907_1781632	CCOC(=O)c1cnc(N2CCCCC2)n3nc(nc13)c4occc4		5.09	A2AAR bioactivity dataset
CHEMBL3754760_2057892	CC(C)Nc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4		5.67	A2AAR bioactivity dataset
CHEMBL1927441_1268397	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)c5cccc6ccccc56		5.12	A2AAR bioactivity dataset
CHEMBL1770311_1142611	Clc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)Cc6ccccc6)n3n2		5.51	A2AAR bioactivity dataset
CHEMBL1834701_1178748	Fc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)Cc6ccccc6)n3n2		6.24	A2AAR bioactivity dataset
CHEMBL1834699_1178746	COc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2		4.6	A2AAR bioactivity dataset
CHEMBL3752421_2057893	O=C(Nc1nc(NC2CCCCC2)nc3nc(nn13)c4occc4)c5ccccc5		5.99	A2AAR bioactivity dataset
CHEMBL1927630_1268588	O=C(Nc1nc(Oc2ccccc2)nc3nc(nn13)c4occc4)c5ccccc5		6	A2AAR bioactivity dataset
CHEMBL258848_433132	COCCCNc1nc2ccccc2n3nc(nc13)c4occc4		6.43	A2AAR bioactivity dataset
CHEMBL3314928_1781653	OC(=O)c1cnc(NCc2ccc(cc2)C(F)(F)F)n3nc(nc13)c4occc4		4.75	A2AAR bioactivity dataset
CHEMBL3314916_1781641	CCNc1ncc(C(=O)O)c2nc(nn12)c3occc3		5.43	A2AAR bioactivity dataset
CHEMBL3314918_1781643	CC(C)Nc1ncc(C(=O)O)c2nc(nn12)c3occc3		5.12	A2AAR bioactivity dataset
CHEMBL3314919_1781644	CCCCC(CC)CNc1ncc(C(=O)O)c2nc(nn12)c3occc3		4.47	A2AAR bioactivity dataset
CHEMBL1091640_623114	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(F)cc5)n1		5.6	A2AAR bioactivity dataset
CHEMBL1091641_623115	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(Cl)cc5)n1		5.08	A2AAR bioactivity dataset
CHEMBL3314920_1781645	OC(=O)c1cnc(NC2CC2)n3nc(nc13)c4occc4		6.23	A2AAR bioactivity dataset
CHEMBL3314921_1781646	OC(=O)c1cnc(NC2CCCC2)n3nc(nc13)c4occc4		4.43	A2AAR bioactivity dataset
CHEMBL3314922_1781647	OC(=O)c1cnc(NCC2CCCCC2)n3nc(nc13)c4occc4		4.955	A2AAR bioactivity dataset
CHEMBL1927633_1268591	Oc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4		5.76	A2AAR bioactivity dataset
CHEMBL2413249_1574472	Cn1cc2c(nc(NNC(=S)Nc3ccc(C4C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)n7nc(nc27)c8occc8)n1		6.03	A2AAR bioactivity dataset
CHEMBL1935766_1273248	COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)nc3c5nc(nn25)c6occc6)cc1		6.17	A2AAR bioactivity dataset
CHEMBL3314917_1781642	CCCCCNc1ncc(C(=O)O)c2nc(nn12)c3occc3		4.57	A2AAR bioactivity dataset
CHEMBL1834700_1178747	O=C(Cc1ccccc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6ccccc6		6.21	A2AAR bioactivity dataset
CHEMBL2413252_1574475	Cn1cc2c(nc(NCCCCCNC(=S)Nc3ccc(C4C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)n7nc(nc27)c8occc8)n1		5.75	A2AAR bioactivity dataset
CHEMBL2413251_1574474	Cn1cc2c(nc(NCCCCNC(=S)Nc3ccc(C4C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)n7nc(nc27)c8occc8)n1		6.33	A2AAR bioactivity dataset
CHEMBL1090461_622021	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(cc5)[N+](=O)[O-])n1		4.62	A2AAR bioactivity dataset
CHEMBL3114139_1617105	Cn1cc2c(Cl)nc(N)nc2n1		5.04	A2AAR bioactivity dataset
CHEMBL2413250_1574473	Cn1cc2c(nc(NCCCNC(=S)Nc3ccc(C4C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)n7nc(nc27)c8occc8)n1		5.6	A2AAR bioactivity dataset
CHEMBL3314870_1781594	CCOC(=O)c1cnc(SC)n2nc(nc12)c3occc3		5.02	A2AAR bioactivity dataset
CHEMBL1090812_622753	COc1ccc(cc1)c2nc3c4cn(C)nc4nc(N)n3n2		5.92	A2AAR bioactivity dataset
CHEMBL3314925_1781650	COc1ccc(CNc2ncc(C(=O)O)c3nc(nn23)c4occc4)cc1		4.91	A2AAR bioactivity dataset
CHEMBL1076563_612971	O=C1Nc2cc(c3ccncn3)c(nc2N1)c4occc4		6.11	A2AAR bioactivity dataset
CHEMBL3410303_1837079	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(C)cc13		4.94	A2AAR bioactivity dataset
CHEMBL3114143_1617109	Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1		4.62	A2AAR bioactivity dataset
CHEMBL1089903_622885	COc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2		5.85	A2AAR bioactivity dataset
CHEMBL3753698_2057903	CC(C)Nc1nc(NC2CCCCC2)n3nc(nc3n1)c4occc4		6.4	A2AAR bioactivity dataset
CHEMBL410264_433410	C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5occc5		6.31	A2AAR bioactivity dataset
CHEMBL1089131_622748	CCn1cc2c(nc(N)n3nc(nc23)c4ccc(Cl)cc4)n1		6.07	A2AAR bioactivity dataset
CHEMBL1098108_625615	COc1ccc(cc1)C(=O)Nc2nc(nc3nn(C)cc23)c4ccccc4		5.5	A2AAR bioactivity dataset
CHEMBL257984_427192	Nc1nc(c2occc2)c3cnn(Cc4cccc(c4)C(=O)O)c3n1		5.88	A2AAR bioactivity dataset
CHEMBL2377100_1558944	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ccccn4		6.23	A2AAR bioactivity dataset
CHEMBL595147_591882	Cc1oc(cc1)c2cc(nc(C)n2)C(=O)NCc3ccccn3		5.95	A2AAR bioactivity dataset
CHEMBL3410309_1837085	CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc3nn(cc13)C(C)C		5.64	A2AAR bioactivity dataset
CHEMBL1771810_1144125	CN(C)c1ccc2C(=C3C=CC(=[N+](C)C)C=C3Oc2c1)c4ccc(cc4C(=O)O)C(=O)NCCNC(=O)COc5ccc(CCCn6ncc7c6nc(N)n8nc(nc78)c9occc9)cc5		6.45	A2AAR bioactivity dataset
CHEMBL3087709_1605189	Cn1c(nc2c(NC(=O)c3ccc(cc3)c4ccccc4)ncnc12)c5occc5		5.9	A2AAR bioactivity dataset
CHEMBL2391835_1565411	Cc1sc2nc(nc(N)c2c1C)c3sc(NC(=O)c4occc4)nc3c5ccccc5		5.23	A2AAR bioactivity dataset
CHEMBL3222073_1728489	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(cc4)C5CC5		6.02	A2AAR bioactivity dataset
CHEMBL3753103_2057901	Fc1ccc(CNc2nc(Oc3ccccc3)nc4nc(nn24)c5occc5)cc1		6.04	A2AAR bioactivity dataset
CHEMBL262353_433096	CCN(CC)c1nc2ccccc2n3nc(nc13)c4occc4		6.4	A2AAR bioactivity dataset
CHEMBL3114144_1617110	Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1		4.69	A2AAR bioactivity dataset
CHEMBL1926693_1268400	NCCNc1nc(N)n2nc(nc2n1)c3occc3		6.25	A2AAR bioactivity dataset
CHEMBL595844_591768	Nc1nc(nc(n1)c2occc2)C(=O)NCc3ccncc3		6.38	A2AAR bioactivity dataset
CHEMBL3410322_1837098	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(C)cc13		5.14	A2AAR bioactivity dataset
CHEMBL1090811_622752	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(Br)cc4)n1		5.82	A2AAR bioactivity dataset
CHEMBL1090810_622751	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(Cl)cc4)n1		5.7	A2AAR bioactivity dataset
CHEMBL1090489_622750	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(F)cc4)n1		6.45	A2AAR bioactivity dataset
CHEMBL3410302_1837078	CCOC(=O)c1nc(NC(=O)c2ccccc2)nc3nn(C)cc13		4.79	A2AAR bioactivity dataset
CHEMBL3752488_2057896	CC(C)Nc1nc(NC(=O)Cc2ccccc2)n3nc(nc3n1)c4occc4		6.41	A2AAR bioactivity dataset
CHEMBL1089427_622820	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(cc4)[N+](=O)[O-])n1		5.02	A2AAR bioactivity dataset
CHEMBL1834698_1178745	Clc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2		4.71	A2AAR bioactivity dataset
CHEMBL1834697_1178744	Fc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2		5.39	A2AAR bioactivity dataset
CHEMBL259430_433030	C(Oc1nc2ccccc2n3nc(nc13)c4occc4)c5cocc5		6.24	A2AAR bioactivity dataset
CHEMBL3114146_1617112	Cc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(C)nc3n2		4.92	A2AAR bioactivity dataset
CHEMBL1927443_1268399	NCCNc1nc(NCCN)n2nc(nc2n1)c3occc3		4.42	A2AAR bioactivity dataset
CHEMBL3752965_2057900	C(Nc1nc(Oc2ccccc2)nc3nc(nn13)c4occc4)c5ccccc5		6.25	A2AAR bioactivity dataset
CHEMBL1927425_1268381	CC(C)(C)OC(=O)NCCNc1nc(NCCNC(=O)OC(C)(C)C)n2nc(nc2n1)c3occc3		5.36	A2AAR bioactivity dataset
CHEMBL3410298_1837074	CCOC(=O)c1nc(N)nc2nn(C)cc12		5.7	A2AAR bioactivity dataset
CHEMBL2164821_1428252	O=C(Cc1ccccc1)Nc2nn3c(nnc3s2)c4occc4		5.29	A2AAR bioactivity dataset
CHEMBL402103_427143	CS(=O)(=O)c1ccc(Cn2ncc3c(nc(N)nc23)c4occc4)cc1		6.47	A2AAR bioactivity dataset
CHEMBL1096754_625614	Cn1cc2c(NC(=O)c3ccccc3)nc(nc2n1)c4ccccc4		6.14	A2AAR bioactivity dataset
CHEMBL3114145_1617111	Cn1cc2c(Cl)nc(NC(=O)c3ccc(cc3)C(F)(F)F)nc2n1		4.59	A2AAR bioactivity dataset
CHEMBL3754718_2057907	CC(C)Nc1nc(NCc2ccccc2)n3nc(nc3n1)c4occc4		6.41	A2AAR bioactivity dataset
CHEMBL1222246_688680	Cc1onc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4		6.16	A2AAR bioactivity dataset
CHEMBL3114163_1617129	Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1		4.52	A2AAR bioactivity dataset
CHEMBL2070883_1361037	Cn1cc2c(nc(NC(=O)NC3CCN(CC=C)CC3)n4nc(nc24)c5occc5)n1		5.85	A2AAR bioactivity dataset
CHEMBL2071048_1361204	Cc1ccc(CNC(=O)N2CCC(CC2)NC(=O)Nc3nc4nn(C)cc4c5nc(nn35)c6occc6)cc1		5.55	A2AAR bioactivity dataset
CHEMBL2071051_1361207	CN1CCN(CC1)C(=O)N2CCC(CC2)NC(=O)Nc3nc4nn(C)cc4c5nc(nn35)c6occc6		5.89	A2AAR bioactivity dataset
CHEMBL2181146_1441968	CCOc1nc2nn(C)cc2c3nc(nn13)c4occc4		5.21	A2AAR bioactivity dataset
CHEMBL165073_275347	CCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1		6.48	A2AAR bioactivity dataset
CHEMBL164904_274805	CCCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)S(=O)(=O)O)n4nc(nc24)c5occc5)n1		6.45	A2AAR bioactivity dataset
CHEMBL353299_276096	CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1		6.4	A2AAR bioactivity dataset
CHEMBL2071050_1361206	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)Nc4ccncc4)n5nc(nc25)c6occc6)n1		5.73	A2AAR bioactivity dataset
CHEMBL575404_569695	COc1ccc(NC(=O)Nc2nc3nn(Cc4cccc5ccccc45)cc3c6nc(nn26)c7occc7)cc1		5.49	A2AAR bioactivity dataset
CHEMBL410463_427737	Nc1nc(c2occc2)c3ncn(Cc4cccc(c4)C(=O)O)c3n1		5.39	A2AAR bioactivity dataset
CHEMBL575855_569709	O=C(Nc1nc2nn(CCCc3ccccc3)cc2c4nc(nn14)c5occc5)C(c6ccccc6)c7ccccc7		6.49	A2AAR bioactivity dataset
CHEMBL2180919_1441739	CN(C)c1nc2nn(C)cc2c3nc(nn13)c4occc4		5.99	A2AAR bioactivity dataset
CHEMBL2180921_1441741	CCN(CC)c1nc2nn(C)cc2c3nc(nn13)c4occc4		6.1	A2AAR bioactivity dataset
CHEMBL2180909_1441729	Cn1cc2c(nc(N3CCOCC3)n4nc(nc24)c5occc5)n1		5.78	A2AAR bioactivity dataset
CHEMBL166301_274615	CCCn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1		6.18	A2AAR bioactivity dataset
CHEMBL142926_238388	COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c4nc(nn24)c5occc5)cc1		5.99	A2AAR bioactivity dataset
CHEMBL2070886_1361040	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccccc4)CC3)n5nc(nc25)c6occc6)n1		6.28	A2AAR bioactivity dataset
CHEMBL352707_275977	CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1		6.31	A2AAR bioactivity dataset
CHEMBL138332_230757	CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1		5.91	A2AAR bioactivity dataset
CHEMBL165910_275354	CCn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1		6.21	A2AAR bioactivity dataset
CHEMBL2071038_1361193	CCOC(=O)CN1CCC(CC1)NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5		5.97	A2AAR bioactivity dataset
CHEMBL324512_197434	Cn1cc2c(nc(NC(=O)Nc3ccc(cc3)S(=O)(=O)O)n4nc(nc24)c5occc5)n1		6.23	A2AAR bioactivity dataset
CHEMBL2181147_1441969	CNc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.43	A2AAR bioactivity dataset
CHEMBL329791_149831	COc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1		5.86	A2AAR bioactivity dataset
CHEMBL341376_224852	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1		6.37	A2AAR bioactivity dataset
CHEMBL344501_238512	Cn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1		5.92	A2AAR bioactivity dataset
CHEMBL165224_274949	Cn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1		6.17	A2AAR bioactivity dataset
CHEMBL2181149_1441971	CC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.41	A2AAR bioactivity dataset
CHEMBL2181157_1441979	Cn1cc2c(nc(NC(C)(C)C(C)(C)C)n3nc(nc23)c4occc4)n1		5.49	A2AAR bioactivity dataset
CHEMBL354161_276224	Cn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1		6.16	A2AAR bioactivity dataset
CHEMBL2181162_1441984	Cn1cc2c(nc(NC3CCCCCC3)n4nc(nc24)c5occc5)n1		6.47	A2AAR bioactivity dataset
CHEMBL2181156_1441978	CCCCC(CC)CNc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.29	A2AAR bioactivity dataset
CHEMBL2180912_1441732	Cn1cc2c(nc(NC(CO)CO)n3nc(nc23)c4occc4)n1		6.22	A2AAR bioactivity dataset
CHEMBL357663_238903	COc1ccc(NC(=O)Nc2nc3nn(cc3c4nc(nn24)c5occc5)C(C)(C)C)cc1		6.26	A2AAR bioactivity dataset
CHEMBL65271_102918	CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)n1		5.98	A2AAR bioactivity dataset
CHEMBL164275_275471	CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1		6.45	A2AAR bioactivity dataset
CHEMBL2070882_1361036	CCCN1CCC(CC1)NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5		5.92	A2AAR bioactivity dataset
CHEMBL2181154_1441976	CCCCCC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.35	A2AAR bioactivity dataset
CHEMBL2180929_1441749	Cn1cc2c(nc(NC3C4CC5CC(CC3C5)C4)n6nc(nc26)c7occc7)n1		6.07	A2AAR bioactivity dataset
CHEMBL2181155_1441977	CCCCCCC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.15	A2AAR bioactivity dataset
CHEMBL2180939_1441759	Cn1cc2c(nc(NCc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1		6.23	A2AAR bioactivity dataset
CHEMBL344724_238878	CC(C)(C)n1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1		6.1	A2AAR bioactivity dataset
CHEMBL2070884_1361038	Cn1cc2c(nc(NC(=O)NC3CCN(CC#C)CC3)n4nc(nc24)c5occc5)n1		6.1	A2AAR bioactivity dataset
CHEMBL2180920_1441740	CCCCN(C)c1nc2nn(C)cc2c3nc(nn13)c4occc4		5.86	A2AAR bioactivity dataset
CHEMBL3314902_1781627	CCOC(=O)c1cnc(NC(c2ccccc2)c3ccccc3)n4nc(nc14)c5occc5		6.42	A2AAR bioactivity dataset
CHEMBL1935747_1273229	COc1ccc(NC(=O)Nc2nc3cn(C)cc3c4nc(nn24)c5occc5)cc1		6.3	A2AAR bioactivity dataset
CHEMBL2180923_1441743	CN(C1CCCCC1)c2nc3nn(C)cc3c4nc(nn24)c5occc5		5.56	A2AAR bioactivity dataset
CHEMBL2180908_1441728	CN1CCN(CC1)c2nc3nn(C)cc3c4nc(nn24)c5occc5		5.11	A2AAR bioactivity dataset
CHEMBL1834624_1178670	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5ccc(cc5)C(F)(F)F)n1		4.44	A2AAR bioactivity dataset
CHEMBL2181144_1441966	Cn1cc2c(nc(Cl)n3nc(nc23)c4occc4)n1		4.52	A2AAR bioactivity dataset
CHEMBL146658_239341	Nc1nc2nn(CCc3cccc4ccccc34)cc2c5nc(nn15)c6occc6		6.05	A2AAR bioactivity dataset
CHEMBL1834627_1178673	Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5ccc(Br)cc5)n1		5.23	A2AAR bioactivity dataset
CHEMBL1834626_1178672	Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5ccc(Cl)cc5)n1		5.98	A2AAR bioactivity dataset
CHEMBL1089904_622886	Cn1cc2c(nc(NC(=O)c3ccccc3)n4nc(nc24)c5ccccc5)n1		6.49	A2AAR bioactivity dataset
CHEMBL1091268_623050	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccccc5)n1		6.11	A2AAR bioactivity dataset
CHEMBL577357_568642	Nc1nc2nn(CCc3c(Br)cc(Br)cc3Br)cc2c4nc(nn14)c5occc5		6.46	A2AAR bioactivity dataset
CHEMBL144972_238844	Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c4nc(nn14)c5occc5		6.46	A2AAR bioactivity dataset
CHEMBL1834622_1178668	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5ccc(Cl)cc5)n1		6.01	A2AAR bioactivity dataset
CHEMBL1834623_1178669	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5ccc(Br)cc5)n1		5.63	A2AAR bioactivity dataset
CHEMBL3314885_1781610	CCOC(=O)c1cnc(NC(=O)Cc2ccccc2)n3nc(nc13)c4occc4		4.37	A2AAR bioactivity dataset
CHEMBL3314924_1781649	Cc1ccc(CNc2ncc(C(=O)O)c3nc(nn23)c4occc4)cc1		5.92	A2AAR bioactivity dataset
CHEMBL1834694_1178741	COc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5ccc(Br)cc5)cc1		5.08	A2AAR bioactivity dataset
CHEMBL1834630_1178676	COc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5ccc(Cl)cc5)cc1		5.84	A2AAR bioactivity dataset
CHEMBL66811_105287	Nc1nc2c(cnn2Cc3ccc(OCc4ccccc4)cc3)c5nc(nn15)c6occc6		6.3	A2AAR bioactivity dataset
CHEMBL3314886_1781611	OC(=O)c1cnc(NC(=O)NC2CCCCC2)n3nc(nc13)c4occc4		4.61	A2AAR bioactivity dataset
CHEMBL352192_275945	CCCCn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1		6.43	A2AAR bioactivity dataset
CHEMBL2180907_1441727	Cn1cc2c(nc(N3CCCCC3)n4nc(nc24)c5occc5)n1		6.45	A2AAR bioactivity dataset
CHEMBL139182_231250	COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1		6.33	A2AAR bioactivity dataset
CHEMBL2069325_1361200	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCCc4ccccc4)n5nc(nc25)c6occc6)n1		5.74	A2AAR bioactivity dataset
CHEMBL2071045_1361201	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCCCc4ccccc4)n5nc(nc25)c6occc6)n1		5.79	A2AAR bioactivity dataset
CHEMBL145734_239157	COc1ccc(NC(=O)Nc2nc3nn(CCc4cccc5ccccc45)cc3c6nc(nn26)c7occc7)cc1		5.49	A2AAR bioactivity dataset
CHEMBL355415_275849	CCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1		5.95	A2AAR bioactivity dataset
CHEMBL574503_569694	Clc1cccc(NC(=O)Nc2nc3nn(CCc4c(Br)cc(Br)cc4Br)cc3c5nc(nn25)c6occc6)c1		5.44	A2AAR bioactivity dataset
CHEMBL2180925_1441745	Cn1cc2c(nc(N(Cc3ccccc3)Cc4ccccc4)n5nc(nc25)c6occc6)n1		5.94	A2AAR bioactivity dataset
CHEMBL163968_275241	CCCCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1		6.4	A2AAR bioactivity dataset
CHEMBL2180926_1441746	CCN(CCO)c1nc2nn(C)cc2c3nc(nn13)c4occc4		5.19	A2AAR bioactivity dataset
CHEMBL341852_239376	Clc1cccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c5nc(nn25)c6occc6)c1		5.44	A2AAR bioactivity dataset
CHEMBL167915_275848	CCCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1		6.3	A2AAR bioactivity dataset
CHEMBL2070891_1361045	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(cc4)C#N)CC3)n5nc(nc25)c6occc6)n1		5.65	A2AAR bioactivity dataset
CHEMBL335950_224478	O=C(Cc1cccc2ccccc12)Nc3nc4nn(CCCc5ccccc5)cc4c6nc(nn36)c7occc7		6.31	A2AAR bioactivity dataset
CHEMBL2180922_1441742	CCCCCN(CCCCC)c1nc2nn(C)cc2c3nc(nn13)c4occc4		5.13	A2AAR bioactivity dataset
CHEMBL359379_238233	COc1ccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c5nc(nn25)c6occc6)cc1		5.69	A2AAR bioactivity dataset
CHEMBL2071046_1361202	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCc4ccc(F)cc4)n5nc(nc25)c6occc6)n1		5.49	A2AAR bioactivity dataset
CHEMBL2071047_1361203	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCc4ccc(Cl)cc4)n5nc(nc25)c6occc6)n1		5.94	A2AAR bioactivity dataset
CHEMBL575829_569692	COc1ccc(NC(=O)Nc2nc3nn(CCc4c(Br)cc(Br)cc4Br)cc3c5nc(nn25)c6occc6)cc1		5.69	A2AAR bioactivity dataset
CHEMBL145767_239090	COc1ccc(NC(=O)Nc2nc3n[nH]cc3c4nc(nn24)c5occc5)cc1		6.28	A2AAR bioactivity dataset
CHEMBL2180924_1441744	CN(Cc1ccccc1)c2nc3nn(C)cc3c4nc(nn24)c5occc5		5.97	A2AAR bioactivity dataset
CHEMBL556264_566991	CCSCCN1C(=O)N(CCCOC)c2nc([nH]c2C1=O)c3occc3		5.3	A2AAR bioactivity dataset
CHEMBL2070719_1360871	Cc1cccc2sc(NC(=O)C3CCN(CC3)S(=O)(=O)c4c(C)n[nH]c4C)nc12		6	A2AAR bioactivity dataset
CHEMBL1079117_618340	Cc1oc(cc1)C(=O)c2nc(NCc3cccnc3)nc4ccsc24		5.9	A2AAR bioactivity dataset
CHEMBL1078349_618202	Cc1ccc(s1)C(=O)c2nc(NCc3cccnc3)nc4ccsc24		6	A2AAR bioactivity dataset
CHEMBL1080679_613120	O=C(Nc1ccc(c2ccncc2)c(n1)n3cccn3)C4CC4		5.84	A2AAR bioactivity dataset
CHEMBL2377085_1558929	Cn1cnc(c1)c2nc(N)c3cc(Cc4ccccc4)sc3n2		6.27	A2AAR bioactivity dataset
CHEMBL194860_327887	CC(C)CCNC(=O)c1cnc2nc(C)ccc2c1O		6.19	A2AAR bioactivity dataset
CHEMBL1094646_625608	CNc1ccccc1C(=O)\N=C(/N)\Nc2nc(C)c3ccccc3n2		5.06	A2AAR bioactivity dataset
CHEMBL1650380_1062096	CCC(=O)Nc1cc(nc(n1)c2ccc3OCOc3c2)c4ccc5OCOc5c4		5.6	A2AAR bioactivity dataset
CHEMBL2164820_1428251	COCc1cc(C)nc2sc(c(N)c12)c3nc(N)nc(n3)N(C)C		5.8	A2AAR bioactivity dataset
LUF6066	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3)C5CCCC5		6.46980030179692	A2AAR bioactivity dataset
CHEMBL3222103_1728520	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4ccccc4		6	A2AAR bioactivity dataset
CHEMBL3217879_1724253	CN(C)C(=O)c1cccc(c1)c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2		5.65	A2AAR bioactivity dataset
LUF7511	CN(C)c1nc(N)c2nc(n(C)c2n1)n3nccn3		6.09205147838773	A2AAR bioactivity dataset
CHEMBL3217873_1724247	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4cccc(c4)C(F)(F)F		5.97	A2AAR bioactivity dataset
CHEMBL195140_326593	N#Cc1cccc(c1)c2nc(Nc3ccccn3)sc2n4cncn4		5.7	A2AAR bioactivity dataset
CHEMBL410445_427740	Nc1nc(c2occc2)c3ncn(Cc4ccc(cc4)[N+](=O)[O-])c3n1		6.43	A2AAR bioactivity dataset
CHEMBL460384_495634	CC(=O)N1CCC(CC1)Nc2nc(c3occc3)c(s2)C(=O)c4ccccc4		6.34	A2AAR bioactivity dataset
CHEMBL2381758_1561170	CCOC(=O)CCCOc1ccc(CCNc2nc(N)c3nc(n(C)c3n2)n4nccn4)cc1		5.04	A2AAR bioactivity dataset
CHEMBL1650347_1062060	CCC(=O)Nc1nc(cc(n1)c2ccsc2)c3ccsc3		5.72	A2AAR bioactivity dataset
CHEMBL1650348_1062061	CCCC(=O)Nc1nc(cc(n1)c2ccsc2)c3ccsc3		5.34	A2AAR bioactivity dataset
CHEMBL165083_275548	CCn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1		6.24	A2AAR bioactivity dataset
CHEMBL1276853_712824	Cc1nc2C(=O)N(Cc3ccccc3)N=C(Cl)c2c4cc(nn14)c5ccccc5		5.5	A2AAR bioactivity dataset
CHEMBL3741337_2054313	CCCn1c(nc2c(NCCc3ccccc3)ncnc12)c4occc4		6.26	A2AAR bioactivity dataset
CHEMBL1278102_714085	CC1=NN(Cc2ccccc2)C(=O)c3ncn4nc(cc4c13)c5ccsc5		5.13	A2AAR bioactivity dataset
CHEMBL3122212_1621541	Cc1ccncc1c2nn(C)c3nc(OCc4ccccn4)cnc23		5.22	A2AAR bioactivity dataset
CHEMBL2391847_1565423	Cc1sc2nc(nc(N)c2c1C)c3sc(NC(=O)c4ccccc4)nc3c5ccccc5		5.31	A2AAR bioactivity dataset
CHEMBL1672624_1070026	O=C(Nc1cnc(c2ccncc2)c(n1)c3occn3)C4CC4		6.06	A2AAR bioactivity dataset
CHEMBL515192_496664	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		6.49	A2AAR bioactivity dataset
CHEMBL265937_427809	COc1nc(c2cccs2)c3sccc3n1		6.35	A2AAR bioactivity dataset
CHEMBL21654_26891	Nc1nc2c(cnn2CCc3ccccc3)c4nc(nn14)c5ccc(Cl)cc5		5.22	A2AAR bioactivity dataset
CHEMBL2070724_1360876	Cc1ccc2[nH]c3nc(SCC(=O)Nc4ncc(C)s4)nnc3c2c1		5.4	A2AAR bioactivity dataset
LUF6068	CCC(CC)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3		6.24108810760203	A2AAR bioactivity dataset
CHEMBL1672632_1070034	Fc1cnccc1c2ncc(NC(=O)C3CC3)nc2c4occn4		6.39	A2AAR bioactivity dataset
CHEMBL3114152_1617118	CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1		5.66	A2AAR bioactivity dataset
CHEMBL194704_327886	CC1CCC(CC1)NC(=O)c2cnc3nc(C)ccc3c2O		6.44	A2AAR bioactivity dataset
CHEMBL457580_496536	CN1CCN(CC1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		5.73	A2AAR bioactivity dataset
CHEMBL1080676_613117	O=C(Nc1ccc(c2ccncc2)c(n1)c3ocnc3)C4CC4		6.2	A2AAR bioactivity dataset
CHEMBL1082171_613044	O=C(Nc1ccc(c2ccncc2)c(n1)c3cncs3)C4CC4		6.09	A2AAR bioactivity dataset
CHEMBL1080677_613118	O=C(Nc1ccc(c2ccncc2)c(n1)c3cocn3)C4CC4		5.86	A2AAR bioactivity dataset
CHEMBL3410297_1837073	NC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12		4.8	A2AAR bioactivity dataset
CHEMBL1077985_618199	Cc1ccc(s1)C(=O)c2nc(NCc3ccccc3)nc4ccsc24		5.15	A2AAR bioactivity dataset
CHEMBL3410295_1837071	CC(C)n1cc2c(nc(N)nc2n1)C(=O)N		5.04	A2AAR bioactivity dataset
CHEMBL1082064_618724	CC(Nc1nc(C(=O)N2CCCC2)c3sccc3n1)c4cccnc4		5.63	A2AAR bioactivity dataset
CHEMBL1078087_618267	CN(Cc1cccnc1)c2nc(C(=O)c3ccc(C)s3)c4sccc4n2		5.64	A2AAR bioactivity dataset
CHEMBL3114160_1617126	CC(C)n1cc2c(Cl)nc(nc2n1)N(C(=O)c3ccccc3)C(=O)c4ccccc4		6.1	A2AAR bioactivity dataset
CHEMBL1079893_618780	C[C@@H](Nc1nc(C(=O)N2CCCC2)c3sccc3n1)c4cccnc4		5.17	A2AAR bioactivity dataset
CHEMBL1672625_1070027	O=C(Nc1cnc(c2ccncc2)c(n1)c3ocnc3)C4CC4		6.2	A2AAR bioactivity dataset
CHEMBL1650366_1062082	CCCC(=O)Nc1cc(nc(n1)c2ccc(F)cc2)c3ccc(F)cc3		5.74	A2AAR bioactivity dataset
CHEMBL2391832_1565408	O=C(Nc1nc(c2ccccc2)c(s1)C(=O)c3cccnc3)c4occc4		6.26	A2AAR bioactivity dataset
CHEMBL1080421_618667	CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c4cccs4)c2s1		5.61	A2AAR bioactivity dataset
CHEMBL2070717_1360869	Cc1cc(NC(=O)CSc2nc3ccccc3c4nc5ccccc5n24)n[nH]1		6.2	A2AAR bioactivity dataset
CHEMBL196306_327802	Nc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccc(Cl)cc3		6.3	A2AAR bioactivity dataset
CHEMBL456033_495759	CN(Cc1ccccc1)c2nc(c3occc3)c(s2)C(=O)c4ccccc4		5.55	A2AAR bioactivity dataset
CHEMBL2111553_1383804	Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1		6.17	A2AAR bioactivity dataset
CHEMBL272174_439555	CCCOc1cc(NC(=O)C)nc(SC)n1		5.95	A2AAR bioactivity dataset
CHEMBL1475_402531	CC1=CC(=O)Oc2c(C)c3oc(C)cc3cc12		6.13	A2AAR bioactivity dataset
CHEMBL3359411_1823579	CCc1nc2C(=O)N(Cc3ccccc3)N=C(C4CCCC4)c2c5cc(nn15)c6ccccc6		6.18	A2AAR bioactivity dataset
CHEMBL1079043_618420	O=C(c1nccs1)c2nc(NCc3cccnc3)nc4ccsc24		6.14	A2AAR bioactivity dataset
CHEMBL1078347_618200	CC(Nc1nc(C(=O)c2ccc(C)s2)c3sccc3n1)c4ccccc4		5.97	A2AAR bioactivity dataset
CHEMBL2391839_1565415	O=C(Nc1nc(c2ccccc2)c(s1)C3=Nc4ccccc4C(=O)N3)c5occc5		5.06	A2AAR bioactivity dataset
CHEMBL3222106_1728523	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cc(F)cc(F)c4		6.46	A2AAR bioactivity dataset
CHEMBL3222107_1728524	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4ccc(F)c(F)c4		6.44	A2AAR bioactivity dataset
CHEMBL3114142_1617108	Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1		5.43	A2AAR bioactivity dataset
CHEMBL217899_365916	CCc1nn(C2CCCC2)c3c1CCn4c(nnc34)c5cccs5		5.36	A2AAR bioactivity dataset
CHEMBL512025_495758	CN(C)c1nc(c2occc2)c(s1)C(=O)c3ccccc3		5.17	A2AAR bioactivity dataset
CHEMBL2381759_1561171	CCCC(=O)Oc1ccc(CCNc2nc(N)c3nc(n(C)c3n2)n4nccn4)cc1		5.01	A2AAR bioactivity dataset
CHEMBL610456_591771	COc1cc(nc(N)n1)C(=O)NCc2ccccn2		5.48	A2AAR bioactivity dataset
CHEMBL1078030_618723	O=C(N1CCCC1)c2nc(NCc3cccnc3)nc4ccsc24		5.21	A2AAR bioactivity dataset
CHEMBL591710_597422	O=C(Nc1nc(c2ccccc2)c(s1)C(=O)c3ccccc3)c4occc4		6.46	A2AAR bioactivity dataset
CHEMBL456271_496665	CCOCC1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C		6.34	A2AAR bioactivity dataset
CHEMBL193977_326544	N#Cc1cccc(c1)c2nc(Nc3cccnc3)sc2n4cncn4		5.59	A2AAR bioactivity dataset
CHEMBL1077943_618666	CNc1cc2nc(NCc3cccnc3)nc(C(=O)c4cccs4)c2s1		6.02	A2AAR bioactivity dataset
CHEMBL3394259_1828073	CCCN(CCCNC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1)CCc5cccc6NC(=O)Cc56		5.97	A2AAR bioactivity dataset
CHEMBL271106_439401	CCCSc1nc(NC(=O)C)cc(OCc2ccccc2Cl)n1		5.38	A2AAR bioactivity dataset
CHEMBL3403739_1833963	CCOC(=O)c1c(C)c(sc1NC(=O)c2sc(Nc3ccc(OC)cc3)nc2N(C)C)C(=O)OC		5.02	A2AAR bioactivity dataset
CHEMBL3217881_1724255	COc1cccc(c1)c2nc(N)c3cc(CN4CCOCC4)sc3n2		6.43	A2AAR bioactivity dataset
CHEMBL372182_326482	N#Cc1cccc(c1)c2nc(Nc3cccnc3)sc2n4ccnc4		5.57	A2AAR bioactivity dataset
CHEMBL2115302_1387253	Cc1cccnc1Nc2nc(c3cccc(c3)C#N)c(s2)n4ccnc4		5.57	A2AAR bioactivity dataset
CHEMBL1650365_1062081	CCC(=O)Nc1cc(nc(n1)c2ccc(F)cc2)c3ccc(F)cc3		6.37	A2AAR bioactivity dataset
CHEMBL456256_495822	O=C(c1ccccc1)c2sc(nc2c3occc3)N(CCc4cccs4)Cc5ccccc5		5.15	A2AAR bioactivity dataset
CHEMBL456257_495821	CN(CCc1cccs1)c2nc(c3occc3)c(s2)C(=O)c4ccccc4		5.09	A2AAR bioactivity dataset
CHEMBL1672630_1070032	Fc1cnccc1c2ncc(NC(=O)C3CC3)nc2c4ccncc4		5.88	A2AAR bioactivity dataset
CHEMBL373317_327885	Cc1ccc2c(O)c(cnc2n1)C(=O)NC3CCCCC3		6.08	A2AAR bioactivity dataset
CHEMBL603914_602124	Nc1c(sc2nc3CCCC(=O)c3cc12)C(=O)Nc4nccs4		6	A2AAR bioactivity dataset
CHEMBL1079894_618781	C[C@H](Nc1nc(C(=O)N2CCCC2)c3sccc3n1)c4cccnc4		6.33	A2AAR bioactivity dataset
CHEMBL372064_324947	CC(c1ccccc1)n2cnc3c(nc(N)nc23)c4occc4		6.42	A2AAR bioactivity dataset
CHEMBL461656_472291	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)C(=O)O)c3n1		6.08	A2AAR bioactivity dataset
CHEMBL1771812_1144127	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)NCCNC(=O)CCCCc4cn(CCCCCCC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)nn4)cc3)c7nc(nn17)c8occc8		6.48	A2AAR bioactivity dataset
CHEMBL1672612_1070014	CC(=O)Nc1cnc(c2ccncc2)c(n1)c3occc3		6.14	A2AAR bioactivity dataset
CHEMBL3394268_1828082	Nc1nc(NC2CCNCC2)nc3nc(nn13)c4occc4		5.07	A2AAR bioactivity dataset
CHEMBL611944_591782	Cc1csc(n1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C		6.23	A2AAR bioactivity dataset
CHEMBL260008_427686	CS(=O)(=O)c1ccc(Cn2cnc3c(nc(N)nc23)c4occc4)cc1		6.11	A2AAR bioactivity dataset
LUF5767	CCC(C)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3		6.04624030826677	A2AAR bioactivity dataset
CHEMBL3410299_1837075	CCOC(=O)c1nc(N)nc2nn(cc12)C(C)C		5.59	A2AAR bioactivity dataset
CHEMBL3410300_1837076	CCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12		5.3	A2AAR bioactivity dataset
CHEMBL1650392_1062109	CCCC(=O)Nc1cc(nc(n1)c2cocc2)c3cocc3		6.26	A2AAR bioactivity dataset
CHEMBL3114150_1617116	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(C)cc3)nc2n1		5.96	A2AAR bioactivity dataset
CHEMBL3410311_1837087	CCOC(=O)c1nc(NC(=O)c2ccccc2)nc3nn(CCc4ccccc4)cc13		5.43	A2AAR bioactivity dataset
CHEMBL407711_441254	CN1CCN(CC(=O)Nc2cc(nc(n2)n3nc(C)cc3C)c4ocnc4)CC1		6	A2AAR bioactivity dataset
CHEMBL3410313_1837089	CCOC(=O)c1nc(NC(=O)c2ccc(cc2)C(F)(F)F)nc3nn(CCc4ccccc4)cc13		5.13	A2AAR bioactivity dataset
LUF5733	CCC(CC)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3		6.42021640338319	A2AAR bioactivity dataset
CHEMBL3114159_1617125	Cn1cc2c(Cl)nc(nc2n1)N(C(=O)c3ccccc3)C(=O)c4ccccc4		4.76	A2AAR bioactivity dataset
CHEMBL3410301_1837077	CCOC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12		5.32	A2AAR bioactivity dataset
CHEMBL3114149_1617115	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(cc3)C(F)(F)F)nc2n1		5.57	A2AAR bioactivity dataset
CHEMBL2381762_1561174	Cn1c(nc2c(N)nc(NCCc3ccc(O)cc3)nc12)c4occc4		5.58	A2AAR bioactivity dataset
CHEMBL606535_595458	COCCN1C(=O)N(Cc2occc2)c3nc(Cc4ccccc4)n(C)c3C1=O		6.04	A2AAR bioactivity dataset
CHEMBL3410307_1837083	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(cc13)C(C)C		5.55	A2AAR bioactivity dataset
CHEMBL260338_427335	CN(C)c1nc(c2occc2)c3cnn(CCc4ccccc4)c3n1		5.72	A2AAR bioactivity dataset
CHEMBL1079802_612962	O=C(Nc1ccc(C2N=NN=N2)c(n1)c3occc3)C4CC4		5.79	A2AAR bioactivity dataset
CHEMBL2381771_1561183	CCOC(=O)CCCNc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4		4.59	A2AAR bioactivity dataset
CHEMBL3410323_1837099	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(cc13)C(C)C		5.06	A2AAR bioactivity dataset
CHEMBL517097_518795	O=C(Nc1nc(nc2c1nnn2Cc3ccccc3)c4ccccc4)c5occc5		6.24	A2AAR bioactivity dataset
CHEMBL2180906_1441726	Cn1cc2c(nc(NC(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1		6.05	A2AAR bioactivity dataset
CHEMBL3410294_1837070	Cn1cc2c(nc(N)nc2n1)C(=O)N		5.52	A2AAR bioactivity dataset
CHEMBL564142_554704	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccncc3		6.41	A2AAR bioactivity dataset
CHEMBL406807_433066	COc1nc2ccccc2n3nc(nc13)c4occc4		6.4	A2AAR bioactivity dataset
CHEMBL593749_591888	CC(C)c1nc(cc(n1)c2oc(C)cc2)C(=O)NCc3ccccn3		5.76	A2AAR bioactivity dataset
CHEMBL3410306_1837082	CCOC(=O)c1nc(NC(=O)c2ccccc2)nc3nn(cc13)C(C)C		5.48	A2AAR bioactivity dataset
CHEMBL3407529_1837100	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(CC(C)(C)C)cc13		5.24	A2AAR bioactivity dataset
CHEMBL3410324_1837101	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(CCc4ccccc4)cc13		5.62	A2AAR bioactivity dataset
CHEMBL1277845_713826	Cc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6		6.3	A2AAR bioactivity dataset
CHEMBL2180917_1441737	COCCNc1nc2nn(C)cc2c3nc(nn13)c4occc4		6.39	A2AAR bioactivity dataset
CHEMBL1278010_713992	Cc1nc2C(=O)N(Cc3ccccc3)N=C(c4cccnc4)c2c5cc(nn15)c6ccccc6		5.68	A2AAR bioactivity dataset
CHEMBL3394267_1828081	CC(C)(C)OC(=O)N1CCC(CC1)Nc2nc(N)n3nc(nc3n2)c4occc4		5.76	A2AAR bioactivity dataset
CHEMBL3359402_1823570	Cc1nc2C(=O)N(Cc3ccccc3)N=C(c4cccs4)c2c5cc(nn15)c6ccccc6		5.59	A2AAR bioactivity dataset
CHEMBL1081039_613181	O=C(Nc1ccc(c2ccncc2)c(n1)c3ccccn3)C4CC4		6.06	A2AAR bioactivity dataset
CHEMBL595864_591919	CN(C)c1nc(cc(n1)c2oc(C)cc2)C(=O)NCc3ccccn3		5.75	A2AAR bioactivity dataset
CHEMBL3410314_1837090	CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc3nn(CCc4ccccc4)cc13		5.22	A2AAR bioactivity dataset
CHEMBL1089887_622883	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccc(Cl)cc5		5.66	A2AAR bioactivity dataset
CHEMBL1081841_612972	CN1C(=O)Nc2nc(c3occc3)c(cc12)c4ccncn4		5.67	A2AAR bioactivity dataset
CHEMBL3222090_1728507	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4occn4		6.44	A2AAR bioactivity dataset
CHEMBL1222369_688805	O=C(Nc1nc(c2ccccc2)c(s1)c3nocn3)c4occc4		6.39	A2AAR bioactivity dataset
CHEMBL611325_591853	COc1cc(nc(N)n1)C(=O)NCc2ncccc2C		5.61	A2AAR bioactivity dataset
CHEMBL2070721_1360873	Cc1cccc2sc(NC(=O)CNS(=O)(=O)c3cccs3)nc12		5.8	A2AAR bioactivity dataset
CHEMBL2311745_1510784	COc1cccc(c1OC)c2cc(NC(=O)C)nc(n2)c3cccc(OC)c3OC		6.43	A2AAR bioactivity dataset
CHEMBL1081040_613182	O=C(Nc1ccc(c2ccncc2)c(n1)c3cccnc3)C4CC4		5.83	A2AAR bioactivity dataset
CHEMBL3394266_1828080	CCCN(CCCCCCNc1nc(N)n2nc(nc2n1)c3occc3)CCc4cccc5NC(=O)Cc45		5.75	A2AAR bioactivity dataset
CHEMBL3394265_1828079	CCCN(CCCNc1nc(N)n2nc(nc2n1)c3occc3)CCc4cccc5NC(=O)Cc45		6.04	A2AAR bioactivity dataset
CHEMBL459098_496744	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@H]3COc4ccccn4		6.36	A2AAR bioactivity dataset
CHEMBL3410312_1837088	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(CCc4ccccc4)cc13		5.22	A2AAR bioactivity dataset
CHEMBL3410315_1837091	CCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc3nn(CCc4ccccc4)cc13		5.38	A2AAR bioactivity dataset
CHEMBL1097859_627184	Cc1ccc(cc1)c2nc(C(=O)Nc3ccccn3)c4CCCCCn24		5.35	A2AAR bioactivity dataset
CHEMBL256151_427049	Cn1ccnc1c2nc(N)nc3c2cnn3Cc4ccccc4F		5.79	A2AAR bioactivity dataset
CHEMBL3222096_1728513	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4ccon4		6	A2AAR bioactivity dataset
CHEMBL3114148_1617114	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1		5.8	A2AAR bioactivity dataset
CHEMBL3114151_1617117	CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1		5.46	A2AAR bioactivity dataset
CHEMBL3114155_1617121	Clc1nc(NC(=O)c2ccccc2)nc3nn(CCc4ccccc4)cc13		5.51	A2AAR bioactivity dataset
CHEMBL197359_327895	COc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1		5.62	A2AAR bioactivity dataset
CHEMBL198874_327794	Cc1ccc2c(O)c(CC(=O)NCc3ccccc3)cnc2n1		6.06	A2AAR bioactivity dataset
CHEMBL1650364_1062080	CC(=O)Nc1cc(nc(n1)c2ccc(F)cc2)c3ccc(F)cc3		5.88	A2AAR bioactivity dataset
LUF5768	CC1CC1C(=O)Nc2cc(nc(n2)c3ccccc3)c4ccccc4		6.16749108729376	A2AAR bioactivity dataset
CHEMBL2391836_1565412	Nc1nc(nc2sc3CCCCc3c12)c4sc(NC(=O)c5occc5)nc4c6ccccc6		4.84	A2AAR bioactivity dataset
CHEMBL1277925_713907	CCCc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6		6.11	A2AAR bioactivity dataset
CHEMBL3394260_1828074	COC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(nc3n2)c4occc4)cc1		6.36	A2AAR bioactivity dataset
CHEMBL3114164_1617130	CC(C)n1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1		5.33	A2AAR bioactivity dataset
CHEMBL1277846_713827	CCc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6		5.6	A2AAR bioactivity dataset
CHEMBL1080500_613045	O=C(Nc1ccc(c2ccncc2)c(n1)c3occn3)C4CC4		5.87	A2AAR bioactivity dataset
CHEMBL3410310_1837086	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(CC(C)(C)C)cc13		5.24	A2AAR bioactivity dataset
CHEMBL3114154_1617120	Cc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CC(C)(C)C)nc3n2		5.68	A2AAR bioactivity dataset
CHEMBL3114166_1617132	Clc1nc(NC(=O)Cc2ccccc2)nc3nn(CCc4ccccc4)cc13		5.07	A2AAR bioactivity dataset
CHEMBL3314909_1781634	CCOC(=O)c1cnc(N(C)C)n2nc(nc12)c3occc3		5.19	A2AAR bioactivity dataset
CHEMBL3222078_1728494	Nc1nc(nc2sc(CN3CCC(F)(F)CC3)cc12)c4oc(cc4)C(F)F		6.22	A2AAR bioactivity dataset
CHEMBL3394271_1828085	Nc1nc(NC2CCN(CCc3cccc4NC(=O)Cc34)CC2)nc5nc(nn15)c6occc6		5.82	A2AAR bioactivity dataset
CHEMBL1277926_713908	CC(C)c1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6		5.29	A2AAR bioactivity dataset
CHEMBL1277116_713089	O=C1N(Cc2ccccc2)N=C(c3cccnc3)c4c1ncn5nc(cc45)c6ccccc6		6.09	A2AAR bioactivity dataset
CHEMBL3114158_1617124	Cc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2		5	A2AAR bioactivity dataset
CHEMBL3114147_1617113	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1		5.34	A2AAR bioactivity dataset
CHEMBL1650379_1062095	CC(=O)Nc1cc(nc(n1)c2ccc3OCOc3c2)c4ccc5OCOc5c4		5.48	A2AAR bioactivity dataset
LUF5732	CC(C)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3		6.42492767428619	A2AAR bioactivity dataset
CHEMBL3394264_1828078	CN(CCCNc1nc(N)n2nc(nc2n1)c3occc3)CCc4cccc5NC(=O)Cc45		5.95	A2AAR bioactivity dataset
CHEMBL3394277_1828091	Nc1nc(nc2nc(nn12)c3occc3)N4CCCN(CCc5cccc6NC(=O)Cc56)CC4		5.83	A2AAR bioactivity dataset
CHEMBL3114165_1617131	CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1		4.63	A2AAR bioactivity dataset
CHEMBL324735_197388	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1		6.42	A2AAR bioactivity dataset
CHEMBL7113_2447	Oc1c(nnc2nc3ccccc3n12)c4ccccc4	6.14		A1AR bioactivity dataset
CHEMBL102429_168136	CN(C)c1ccc2c(O)cc(nc2n1)c3ccccc3	5.86		A1AR bioactivity dataset
CHEMBL97687_156414	Oc1cc(nc2nc(Br)ccc12)c3ccccc3	6.47		A1AR bioactivity dataset
CHEMBL97760_156372	Oc1cc(nc2nc(Cl)ccc12)c3ccccc3	6.17		A1AR bioactivity dataset
CHEMBL330399_157636	Oc1nc2ccccc2n3nc(nc13)c4occc4	5.72		A1AR bioactivity dataset
CHEMBL3356373_1820511	Cc1ccc2ncc3nc(nn3c2c1)c4ccccc4	5.88		A1AR bioactivity dataset
GIFT_1	c1ccc(cc1)c2nc(cc3ccccc23)c4ccccn4	5.72584215073632		A1AR bioactivity dataset
CHEMBL372490_317965	Nc1nc2c(Cc3cc(ccc23)c4cccc(O)c4)s1	4.44		A1AR bioactivity dataset
CHEMBL190122_317818	Nc1nc2c(Cc3cc(ccc23)c4ccc(O)cc4)s1	4.44		A1AR bioactivity dataset
CHEMBL3799249_2083675	Nc1nc(nc2cn(nc12)c3ccccc3O)c4occc4	6.43		A1AR bioactivity dataset
CHEMBL475023_476370	CCCn1cnc2c(N)ncnc12	5.03		A1AR bioactivity dataset
CHEMBL504495_476608	CC(O)Cn1cnc2c(N)ncnc12	4.54		A1AR bioactivity dataset
CHEMBL95897_160040	Nc1ncnc2c1ncn2CCO	4.54		A1AR bioactivity dataset
CHEMBL48278_72303	Cn1cnc2c(NC3CCCC3)ncnc12	5.95		A1AR bioactivity dataset
LUF_5607	CCNc1nc2c(NC3CCCC3)ncnc2n1C	6.46344155742847		A1AR bioactivity dataset
CHEMBL118507_195200	CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N)n2cnc3c(NC)ncnc23	4.64		A1AR bioactivity dataset
CHEMBL3740619_2054312	CCCn1c(Br)nc2c(NCCc3ccccc3)ncnc12	5.71		A1AR bioactivity dataset
CHEMBL209208_351451	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NCCOc4ccccn4	6.4		A1AR bioactivity dataset
CHEMBL3741012_2054315	CCCn1c(Br)nc2c(NCCCc3ccccc3)ncnc12	5.57		A1AR bioactivity dataset
CHEMBL27593_35845	OC[C@@]12C[C@@H]1[C@H](C[C@@H]2O)n3cnc4c(NC5CCCC5)nc(Cl)nc34	5.64		A1AR bioactivity dataset
LUF_5605	CN1C(=O)Nc2c(NC3CCCC3)ncnc12	5.79317412396815		A1AR bioactivity dataset
GIFT_131	Nc1nc(F)nc2c1ncn2[C@@H]3O[C@H](CO)C3CO	6		A1AR bioactivity dataset
CHEMBL61259_89682	CCn1c(nc2c(N)ncnc12)C#Cc3ccccc3	5.89		A1AR bioactivity dataset
CHEMBL67199_101867	CC(C)n1cnc2c(N)ncnc12	5.37		A1AR bioactivity dataset
CHEMBL474058_476604	Nc1ncnc2c1nc(Br)n2CCO	5.82		A1AR bioactivity dataset
CHEMBL475617_476610	CC(O)Cn1c(Br)nc2c(N)ncnc12	5.54		A1AR bioactivity dataset
CHEMBL505633_476677	Nc1ncnc2c1nc(Br)n2CC(O)CO	4.8		A1AR bioactivity dataset
CHEMBL508561_476455	Nc1ncnc2c1nc(Br)n2CCC=C	5.31		A1AR bioactivity dataset
CHEMBL505089_476453	CCCCn1c(Br)nc2c(N)ncnc12	5.5		A1AR bioactivity dataset
CHEMBL474207_476450	CC(C)Cn1c(Br)nc2c(N)ncnc12	5.31		A1AR bioactivity dataset
CHEMBL506450_476372	CCCn1c(Br)nc2c(N)ncnc12	5.96		A1AR bioactivity dataset
CHEMBL65976_101593	Cn1cnc2c(N)ncnc12	4.92		A1AR bioactivity dataset
CHEMBL516238_476452	Nc1ncnc2c1nc(Br)n2C3CCCCC3	5.34		A1AR bioactivity dataset
CHEMBL449924_476522	Nc1ncnc2c1nc(Br)n2C3CCCC3	6		A1AR bioactivity dataset
CHEMBL515419_476521	Nc1ncnc2c1nc(Br)n2C3CCC3	5.66		A1AR bioactivity dataset
CHEMBL506888_476519	Nc1ncnc2c1nc(Br)n2CC=C	5.08		A1AR bioactivity dataset
CHEMBL509367_476377	CCC(C)n1c(Br)nc2c(N)ncnc12	5.51		A1AR bioactivity dataset
CHEMBL446264_476374	CC(C)n1c(Br)nc2c(N)ncnc12	6.08		A1AR bioactivity dataset
LUF_5601	Cn1c(Br)nc2c(N)ncnc12	6.33068311943389		A1AR bioactivity dataset
LUF_5563	Brc1nc2c(NC3CCCC3)ncnc2[nH]1	5.57675412606319		A1AR bioactivity dataset
CHEMBL65747_101295	Nc1ncnc2nc(Br)[nH]c12	4.48		A1AR bioactivity dataset
CHEMBL475455_476607	Nc1ncnc2c1nc(Br)n2CCCO	6		A1AR bioactivity dataset
CHEMBL466044_476375	CCC(C)n1cnc2c(N)ncnc12	4.47		A1AR bioactivity dataset
CHEMBL448396_476373	CC(C)n1cnc2ncnc(N)c12	4.7		A1AR bioactivity dataset
CHEMBL455493_476520	Nc1ncnc2c1ncn2C3CCC3	5.06		A1AR bioactivity dataset
CHEMBL294590_101358	Nc1ncnc2c1ncn2C3CCCC3	5		A1AR bioactivity dataset
CHEMBL304009_102004	CCn1cnc2c(N)ncnc12	5.13		A1AR bioactivity dataset
GIFT_130	Nc1nc(Cl)nc2c1ncn2[C@@H]3O[C@H](CO)C3CO	5.55752023093555		A1AR bioactivity dataset
CHEMBL264699_428480	FC(F)(F)c1nc(C(=O)c2cccnc2)c3sccc3n1	5.35		A1AR bioactivity dataset
CHEMBL408146_427597	CN(C)c1nc(c2ncc[nH]2)c3sccc3n1	5.24		A1AR bioactivity dataset
CHEMBL406745_427547	CN(C)c1nc(c2cn[nH]c2)c3sccc3n1	5.26		A1AR bioactivity dataset
CHEMBL265937_427809	COc1nc(c2cccs2)c3sccc3n1	5.8		A1AR bioactivity dataset
CHEMBL406483_427544	CN(C)c1nc(c2cnccn2)c3sccc3n1	6		A1AR bioactivity dataset
CHEMBL265696_427807	CN(C)c1nc(c2cccs2)c3sccc3n1	5.71		A1AR bioactivity dataset
CHEMBL402464_427656	CN(C)c1nc(c2nccs2)c3sccc3n1	6.44		A1AR bioactivity dataset
CHEMBL405567_427658	CN(C)c1nc(c2occc2)c3sccc3n1	5.66		A1AR bioactivity dataset
CHEMBL259953_427545	CN(C)c1nc(c2ccccn2)c3sccc3n1	5.8		A1AR bioactivity dataset
CHEMBL3317573_1782210	Nc1nc(CCc2ccc(O)cc2)nc3cn(nc13)c4ccccc4	6.38		A1AR bioactivity dataset
CHEMBL6215_238	CCc1cc2c(O)ncnc2s1	4.12		A1AR bioactivity dataset
CHEMBL406314_427598	CN(C)c1nc(c2nccn2C)c3sccc3n1	5.96		A1AR bioactivity dataset
CHEMBL261754_427704	CN(C)c1nc(c2cc3ccccc3s2)c4sccc4n1	5.9		A1AR bioactivity dataset
CHEMBL264436_428338	CN(C)c1nc(C(=O)c2cccs2)c3sccc3n1	5.84		A1AR bioactivity dataset
CHEMBL260547_428383	COc1nc(C(=O)c2cccs2)c3sccc3n1	6.15		A1AR bioactivity dataset
CHEMBL541185_556997	CN1C(=O)N(C)c2c([nH]c3cccnc23)C1=O	6.42		A1AR bioactivity dataset
CHEMBL316824_157635	Oc1nc2ccc(Cl)cc2n3nc(nc13)c4occc4	5.56		A1AR bioactivity dataset
CHEMBL103150_167940	CCCc1cc(O)c2ccc(C)nc2n1	5.84		A1AR bioactivity dataset
CHEMBL597955_603740	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4cccs4)[nH]c3C1=O	6.17		A1AR bioactivity dataset
CHEMBL592653_603741	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4occc4)[nH]c3C1=O	6.39		A1AR bioactivity dataset
CHEMBL260773_427540	Clc1nc(c2nccs2)c3sccc3n1	6.21		A1AR bioactivity dataset
CHEMBL253753_427061	Clc1nc(c2cccs2)c3sccc3n1	5.69		A1AR bioactivity dataset
CHEMBL3753291_2059096	Nc1nc(Cc2cccs2)nc3cn(nc13)c4ccccc4	6.4		A1AR bioactivity dataset
CHEMBL372580_331843	CCc1nc2c3[nH]c(C)nc3c4[nH]c(CC)nc4c2[nH]1	6.02		A1AR bioactivity dataset
CHEMBL198460_331842	CCc1nc2c3[nH]c(C)nc3c4[nH]c(C)nc4c2[nH]1	6.31		A1AR bioactivity dataset
CHEMBL407652_427754	CCc1nc(c2sccc2n1)n3nccn3	5.31		A1AR bioactivity dataset
CHEMBL403704_427753	CCc1nc(c2ncc[nH]2)c3sccc3n1	5.26		A1AR bioactivity dataset
CHEMBL259323_427752	CCc1nc(c2nc(C)cs2)c3sccc3n1	6.38		A1AR bioactivity dataset
CHEMBL265695_427806	CCc1nc(c2occc2)c3sccc3n1	5.49		A1AR bioactivity dataset
CHEMBL407650_427758	CCc1nc(c2nccs2)c3sccc3n1	6.41		A1AR bioactivity dataset
CHEMBL402817_427062	CCc1nc(c2cccs2)c3sccc3n1	5.83		A1AR bioactivity dataset
CHEMBL259338_427757	CCc1nc(c2cocc2)c3sccc3n1	5		A1AR bioactivity dataset
CHEMBL259337_427755	CCc1nc(c2ccccn2)c3sccc3n1	6.04		A1AR bioactivity dataset
CHEMBL408624_427703	CCc1nc(c2cccc(C)n2)c3sccc3n1	5.9		A1AR bioactivity dataset
CHEMBL407326_428382	CCc1nc(C(=O)c2cccs2)c3sccc3n1	6.4		A1AR bioactivity dataset
CHEMBL198200_329554	Cn1c(nc2c(N)nccc12)n3nccn3	5.98		A1AR bioactivity dataset
CHEMBL405027_428481	FC(F)(F)c1nc(C(=O)c2ccncc2)c3sccc3n1	4.84		A1AR bioactivity dataset
CHEMBL260758_428386	FC(F)(F)c1nc(C(=O)c2nccs2)c3sccc3n1	5.26		A1AR bioactivity dataset
CHEMBL410498_428439	FC(F)(F)c1nc(C(=O)c2occc2)c3sccc3n1	6.33		A1AR bioactivity dataset
CHEMBL406932_428437	FC(F)(F)c1nc(C(=O)c2cccs2)c3sccc3n1	6.37		A1AR bioactivity dataset
CHEMBL405028_428483	FC(F)(F)c1nc(C(=O)c2ccccc2)c3sccc3n1	5.87		A1AR bioactivity dataset
CHEMBL264698_428479	FC(F)(F)c1nc(C(=O)c2ccccn2)c3sccc3n1	4.76		A1AR bioactivity dataset
CHEMBL258589_428438	FC(F)(F)c1nc(C(=O)c2ccsc2)c3sccc3n1	5.38		A1AR bioactivity dataset
CHEMBL259283_428387	Cc1nc(C(=O)c2cccs2)c3sccc3n1	6.31		A1AR bioactivity dataset
CHEMBL407064_427601	CN(C)c1nc(c2ncc(C)s2)c3sccc3n1	6.04		A1AR bioactivity dataset
CHEMBL411922_428476	FC(F)(F)c1nc(C(=O)c2ccc[nH]2)c3sccc3n1	5.46		A1AR bioactivity dataset
CHEMBL195001_329547	CC(C)c1nc(N)c2nc(n(C)c2n1)n3nccn3	5.64		A1AR bioactivity dataset
CHEMBL2382423_1561842	Clc1ccc2C(=O)SC(=Nc2c1)NC(=O)CCCc3ccccc3	6.11		A1AR bioactivity dataset
CHEMBL3828238_2095350	OC[C@@H]1CCCN1c2ncnc3sc(Nc4ccc(Cl)cc4)nc23	6.2		A1AR bioactivity dataset
CHEMBL474747_457724	COc1ccccc1CN2C(=O)N(c3cccc(F)c3)c4nc(NC5CC5)ncc24	6.22		A1AR bioactivity dataset
CHEMBL403521_439814	Clc1cc([nH]n1)C2=Nc3ccccc3NC2=O	5.48		A1AR bioactivity dataset
CHEMBL192615_320841	Cc1ccc(cc1)C2=NN3N(C2=O)c4cc(Cl)ccc4NC3=O	6.05		A1AR bioactivity dataset
CHEMBL372281_321050	Clc1ccc2NC(=O)N3N=C(C(=O)N3c2c1)c4ccccc4	6.02		A1AR bioactivity dataset
CHEMBL192198_320769	Fc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4NC3=O	6.23		A1AR bioactivity dataset
CHEMBL190768_321193	Cc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4NC3=O	5.36		A1AR bioactivity dataset
CHEMBL192555_321015	O=C1Nc2ccccc2N3N1N=C(C3=O)c4ccccc4	6.47		A1AR bioactivity dataset
CHEMBL192554_320917	COc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4NC3=O	5.97		A1AR bioactivity dataset
CHEMBL235935_402821	Clc1cccc(NC(=O)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5)c1	6.12		A1AR bioactivity dataset
CHEMBL401017_402816	Clc1cccc(c1)C(=O)NC2=Nc3ccc(Cl)cc3N4N2N=C(C4=O)c5ccccc5	6.04		A1AR bioactivity dataset
CHEMBL400811_402811	Clc1cccc(c1)C(=O)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5	6.41		A1AR bioactivity dataset
CHEMBL235513_402815	COc1ccc(cc1)C(=O)NC2=Nc3ccc(Cl)cc3N4N2N=C(C4=O)c5ccccc5	5.57		A1AR bioactivity dataset
CHEMBL235719_402820	COc1ccc(NC(=O)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5)cc1	6.34		A1AR bioactivity dataset
CHEMBL1170526_647515	COc1ccc(N(CC(=O)N)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	6.25		A1AR bioactivity dataset
CHEMBL1170518_647612	COc1ccc(NC(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	5.8		A1AR bioactivity dataset
CHEMBL1170295_647516	COc1ccc(N(CC(=O)O)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	5.59		A1AR bioactivity dataset
CHEMBL1170525_647514	CNC(=O)CN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12	6.1		A1AR bioactivity dataset
CHEMBL2030703_1342760	Clc1ccc(cc1)N2C3=NN=C(C(=O)N3c4ccccc24)c5ccccc5	5.87		A1AR bioactivity dataset
CHEMBL448624_470995	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(I)cc3	5.15		A1AR bioactivity dataset
CHEMBL1172267_647561	COc1ccc(N(CCO)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	6.35		A1AR bioactivity dataset
CHEMBL1170131_647465	COc1ccc(N(CC(=O)N(C)C)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	5.8		A1AR bioactivity dataset
CHEMBL195522_327865	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccc(Cl)cc3	5.79		A1AR bioactivity dataset
CHEMBL196665_327894	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccc(F)cc3	5.78		A1AR bioactivity dataset
CHEMBL2181977_1442808	Cc1ccc(cc1)c2nc(NC(=O)Nc3ccc(F)cc3)c4nnn(Cc5ccccc5F)c4n2	6.37		A1AR bioactivity dataset
CHEMBL2382440_1561859	Clc1cccc(\C=C\CC(=O)NC2=Nc3ccccc3C(=O)S2)c1	6.25		A1AR bioactivity dataset
CHEMBL255861_424865	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(Cl)c3)cc(n2)c4nccs4	5.82		A1AR bioactivity dataset
CHEMBL3828448_2095356	OC[C@@H]1CCCN1c2ncnc3sc(Nc4c(F)cccc4F)nc23	5.1		A1AR bioactivity dataset
CHEMBL255859_424862	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(F)c3)cc(n2)c4nccs4	5.66		A1AR bioactivity dataset
CHEMBL1289343_715748	CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COc2ccc3NC(=O)C(=C(CCc4ccccc4)c3c2)S(=O)(=O)C	6.22		A1AR bioactivity dataset
CHEMBL2419138_1577916	CCCN1C(=S)SC(=C1\N=C\c2ccc(Br)cc2)C#N	6.22		A1AR bioactivity dataset
CHEMBL3291056_1761620	CN1C(=O)C=C(NC2CCN(CC2)C(=O)c3noc(C)c3C)c4cc(F)c(F)cc14	5.1		A1AR bioactivity dataset
CHEMBL2419141_1577919	CCCCN1C(=S)SC(=C1\N=C\c2ccc(Cl)cc2)C#N	4.61		A1AR bioactivity dataset
CHEMBL1289108_715511	CN1C(=O)C(=C(CCc2ccccc2)c3cc(OCC(=O)NCc4ccccc4)ccc13)c5ccc(F)cc5F	5.15		A1AR bioactivity dataset
CHEMBL3291062_1761626	CN1C(=O)C=C(NC2C[C@H]3CC[C@@H](C2)N3C(=O)c4noc(C)c4C)c5cc(F)c(F)cc15	5.1		A1AR bioactivity dataset
CHEMBL1290543_716960	CS(=O)(=O)C1=C(CCc2ccccc2)c3cc(OCC(=O)NCc4ccc(Cl)c(Cl)c4)ccc3NC1=O	6.09		A1AR bioactivity dataset
CHEMBL116878_195208	CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N)n2cnc3c(NCc4cc(Cl)ccc4OCc5onc(C)c5)ncnc23	5.14		A1AR bioactivity dataset
CHEMBL2382420_1561839	Cc1ccc2N=C(NC(=O)CCCc3ccccc3)SC(=O)c2c1	6		A1AR bioactivity dataset
CHEMBL3133075_1625165	CCOc1cc2OC=C(C(=O)c2cc1CC)c3nc(C)cs3	5.3		A1AR bioactivity dataset
CHEMBL333843_188252	Oc1nc2ccccc2n1CCCNC(=O)OCc3cc4OCOc4cc3Cl	6.46		A1AR bioactivity dataset
CHEMBL411685_427934	O[C@H]([C@@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F	5.07		A1AR bioactivity dataset
CHEMBL172_303542	O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F	4.85		A1AR bioactivity dataset
CHEMBL411686_427940	O[C@@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F	5.91		A1AR bioactivity dataset
LUF5741	Clc1cccc(c1)C(=O)Nc2cc(nc(n2)c3ccccc3)c4ccccc4	6.43415218132648		A1AR bioactivity dataset
GIFT_34	CN1C(=O)N(C)c2nc(Cc3ccc(Cl)cc3)[nH]c2C1=O	5.92081875395237		A1AR bioactivity dataset
CHEMBL1290663_717081	COCCCNC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4ccc(F)cc4F	5.22		A1AR bioactivity dataset
CHEMBL3827171_2095358	OC[C@@H]1CCCN1c2ncnc3sc(Nc4cccc(Br)c4)nc23	6.28		A1AR bioactivity dataset
CHEMBL3088349_1605836	CCN(CC)c1ncnc2sc(Nc3ccc(Cl)cc3)nc12	4.78		A1AR bioactivity dataset
GIFT_42	CN1C(=O)N(C)c2nc(Cc3cccc(Cl)c3)[nH]c2C1=O	6.46852108295774		A1AR bioactivity dataset
CHEMBL10_250	CS(=O)c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4	5.76		A1AR bioactivity dataset
CHEMBL3828388_2095353	Cc1ccc(Nc2nc3c(ncnc3s2)N4CCC[C@H]4CO)cc1	6.4		A1AR bioactivity dataset
CHEMBL808_52874	Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1	5.01		A1AR bioactivity dataset
CHEMBL447654_470997	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(cc3)[N+](=O)[O-]	4.89		A1AR bioactivity dataset
CHEMBL3818390_2090507	Oc1ccc2C=C(C(=O)Oc2c1O)c3cc(Br)cs3	4.79		A1AR bioactivity dataset
CHEMBL91_8917	Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1	5.14		A1AR bioactivity dataset
CHEMBL334221_194620	CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N)n2cnc3c(NCc4cccc(I)c4)ncnc23	5.34		A1AR bioactivity dataset
CHEMBL1290103_716516	CC1=C(C(=O)Nc2ccc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)cc12)S(=O)(=O)C	5.41		A1AR bioactivity dataset
CHEMBL272795_439299	CCSc1nc(NC(=O)C)cc(OCc2ccc(Cl)cc2)n1	5.35		A1AR bioactivity dataset
GIFT_236	Cc1ccccc1NC(=O)Nc2nc(nc3ccccc23)c4ccccc4	6.1890957193313		A1AR bioactivity dataset
CHEMBL1834630_1178676	COc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5ccc(Cl)cc5)cc1	5.19		A1AR bioactivity dataset
CHEMBL1290211_716625	CS(=O)(=O)C1=C(c2ccccc2)c3cc(OCC(=O)NCc4ccc(Cl)c(Cl)c4)ccc3NC1=O	5.07		A1AR bioactivity dataset
CHEMBL1290544_716961	COCCCNC(=O)COc1ccc2N(C)C(=O)C(=C(CCc3ccccc3)c2c1)c4ccc(F)cc4F	5.44		A1AR bioactivity dataset
CHEMBL3763571_2068716	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(C#N)c4n1	6.47		A1AR bioactivity dataset
CHEMBL3317560_1782196	COc1ccccc1Cc2nc(N)c3nn(cc3n2)c4ccccc4	6.43		A1AR bioactivity dataset
CHEMBL3818574_2090505	Oc1ccc2C=C(C(=O)Oc2c1O)c3ccsc3	5.47		A1AR bioactivity dataset
CHEMBL421420_196824	NC1=Nc2c(cccc2[N+](=O)[O-])N3C(=O)N(N=C13)c4ccccc4	6.06		A1AR bioactivity dataset
GIFT_87	OC(=O)COc1ccc(cc1)c2nc3N(CCCc4ccccc4)C(=O)NC(=O)c3[nH]2	6		A1AR bioactivity dataset
CHEMBL428605_431751	COc1cc(OCC(=O)N2CCN(CC2)c3ccccc3)ccc1c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4	6.27		A1AR bioactivity dataset
CHEMBL1289228_715632	CS(=O)(=O)C1=C(CCc2ccccc2)c3cc(OCC(=O)Nc4ccccc4)ccc3NC1=O	5.88		A1AR bioactivity dataset
CHEMBL3355972_1820106	COC(=O)N1Cc2nc(nn2c3cc(C)ccc13)c4ccccc4	5.83		A1AR bioactivity dataset
CHEMBL411_860	CC\C(=C(\CC)/c1ccc(O)cc1)\c2ccc(O)cc2	5.78		A1AR bioactivity dataset
CHEMBL1290781_717201	COCCCNC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)S(=O)(=O)C	4.98		A1AR bioactivity dataset
CHEMBL486720_523435	COc1ccc(cc1OCCN(C)C)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	4.87		A1AR bioactivity dataset
CHEMBL351194_266199	CC\N=C/1\SN(C(=N1)c2ccc(C)cc2)c3ccc(C)cc3	5.8		A1AR bioactivity dataset
CHEMBL262332_431354	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(CC4)c5ccccc5)cc3	6.3		A1AR bioactivity dataset
CHEMBL197359_327895	COc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1	5.36		A1AR bioactivity dataset
CHEMBL231560_387842	Cc1cccc(c1)n2cc3c4ccccc4nc(NC(=O)NCc5ccccc5)c3n2	5.17		A1AR bioactivity dataset
CHEMBL198760_327834	Cc1ccc2c(O)c(Cc3ccccc3)cnc2n1	5.38		A1AR bioactivity dataset
CHEMBL2382438_1561857	O=C(C\C=C\c1ccccc1)NC2=Nc3ccccc3C(=O)S2	6.09		A1AR bioactivity dataset
CHEMBL409152_427423	CN(C)c1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.13		A1AR bioactivity dataset
CHEMBL411473_427464	CSc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.26		A1AR bioactivity dataset
CHEMBL410033_427467	COc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.27		A1AR bioactivity dataset
CHEMBL3356374_1820512	COc1ccc(cc1)c2nc3cnc4ccc(C)cc4n3n2	5.7		A1AR bioactivity dataset
CHEMBL434063_244653	CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4ccccn4	5.06		A1AR bioactivity dataset
CHEMBL1834699_1178746	COc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2	6.08		A1AR bioactivity dataset
CHEMBL161867_266588	C\N=C/1\SN(C(=N1)c2ccccc2)c3ccccc3	5.55		A1AR bioactivity dataset
CHEMBL194704_327886	CC1CCC(CC1)NC(=O)c2cnc3nc(C)ccc3c2O	5.25		A1AR bioactivity dataset
CHEMBL491285_457039	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCN(C)C)nc24	5		A1AR bioactivity dataset
CHEMBL2419145_1577923	Fc1ccc(\C=N\C2=C(SC(=S)N2CCc3ccccc3)C#N)cc1	6.05		A1AR bioactivity dataset
CHEMBL165760_279670	COc1cccc(c1)c2nc(Cc3ccc(C)c(C)c3)n[nH]2	5.77		A1AR bioactivity dataset
GIFT_166	O=C(N(C(=O)c1ccccc1)c2nc(cc3ccccc23)c4ccccn4)c5ccccc5	5.36653154442041		A1AR bioactivity dataset
CHEMBL521785_457038	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCN5CCOCC5)nc24	5.07		A1AR bioactivity dataset
CHEMBL52735_77726	COC(=O)C1=C2C=CN(C)C=C2c3nc(nn3C1)c4ccccc4	5.28		A1AR bioactivity dataset
CHEMBL3765387_2068705	Nc1cc(C(=O)NCc2cccc3cccnc23)c4ccccc4n1	4.75		A1AR bioactivity dataset
CHEMBL526134_509934	COc1ccc(cc1)N2N=C3N(C2=O)c4ccccc4N=C3NC(=O)c5ccncc5	6.11		A1AR bioactivity dataset
CHEMBL3290772_1761333	CN1C(=O)C=C(NC2CCN(CC2)C(=O)c3cnn(C)c3Cl)c4ccccc14	5.1		A1AR bioactivity dataset
CHEMBL2261733_1479566	O=C1CC(CC2=C1C=C(C(=O)N2)S(=O)(=O)c3ccccc3)c4ccccc4	5.11		A1AR bioactivity dataset
CHEMBL210642_351379	COc1ccc(cc1)N2N=C3N(C2=O)c4cccc(N)c4N=C3NC(=O)C	5.57		A1AR bioactivity dataset
CHEMBL351012_266514	C\N=C/1\SN(C(=N1)c2ccccc2)c3cccc(C)c3	6.19		A1AR bioactivity dataset
CHEMBL259105_430691	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3	6.44		A1AR bioactivity dataset
CHEMBL2435537_1584677	O=C(C(=O)c1cn(Cc2ccccc2)c3ccccc13)c4occc4	6.47		A1AR bioactivity dataset
CHEMBL407351_441997	CN1C2C(N(C)c3cccnc23)C(=O)N(C)C1=O	4.87		A1AR bioactivity dataset
CHEMBL3355975_1820109	CCC(=O)N1Cc2nc(nn2c3cc(C)ccc13)c4ccc(OC)cc4	5.81		A1AR bioactivity dataset
GIFT_89	OC(=O)\C=C\c1ccc(cc1)c2nc3N(CCc4ccccc4)C(=S)NC(=O)c3[nH]2	5.37986394502624		A1AR bioactivity dataset
GIFT_201	Oc1ccc(cc1)C(=O)Nc2nc(cc3ccccc23)c4ccccn4	5.64016451766011		A1AR bioactivity dataset
CHEMBL482701_509046	COc1ccc(cc1)N2N=C3N(C2=O)c4ccccc4N=C3NS(=O)(=O)c5ccccc5	5.57		A1AR bioactivity dataset
CHEMBL161767_265875	COc1ccc(cc1)N2S\C(=N\C)\N=C2c3ccccc3	5.62		A1AR bioactivity dataset
CHEMBL3818884_2090502	Oc1cccc2C=C(C(=O)Oc12)c3cccs3	5.47		A1AR bioactivity dataset
CHEMBL196375_327803	Nc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccccc3	6.2		A1AR bioactivity dataset
CHEMBL167343_279372	COc1cccc(c1)c2n[nH]c(Cc3ccc4ccccc4c3)n2	5.6		A1AR bioactivity dataset
CHEMBL2151131_1421795	COc1ccccc1C(=O)Nc2nc(n[nH]2)c3ccccc3	6.3		A1AR bioactivity dataset
CHEMBL194331_327860	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccccc3	6.2		A1AR bioactivity dataset
CHEMBL2419140_1577918	Clc1ccc(\C=N\C2=C(SC(=S)N2c3ccccc3)C#N)cc1	6.38		A1AR bioactivity dataset
CHEMBL484112_509161	COc1ccc(cc1)N2N=C3N(C2=O)c4ccccc4N=C3NC(=O)NCc5ccccc5	5.38		A1AR bioactivity dataset
CHEMBL2382439_1561858	COc1cccc(\C=C\CC(=O)NC2=Nc3ccccc3C(=O)S2)c1	6.3		A1AR bioactivity dataset
CHEMBL83_6968	CC\C(=C(/c1ccccc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3	4.86		A1AR bioactivity dataset
CHEMBL3819227_2090504	Oc1cccc2C=C(C(=O)Oc12)c3ccsc3	5.23		A1AR bioactivity dataset
CHEMBL2042061_1348488	COc1cccc2C=C(C(=O)NCCCN3CCN(CCCNC(=O)C4=Cc5cccc(OC)c5OC4=N)CC3)C(=N)Oc12	5.6		A1AR bioactivity dataset
CHEMBL283196_37987	O=C1C=C(Oc2c1ccc3ccccc23)c4ccccc4	6.18		A1AR bioactivity dataset
CHEMBL2042077_1348505	COCCNC(=O)C1=Cc2cccc(OC)c2OC1=N	5.2		A1AR bioactivity dataset
CHEMBL2042058_1348485	COc1cccc2C=C(C(=O)NC3CCCC3)C(=N)Oc12	5.5		A1AR bioactivity dataset
CHEMBL1990267_1311558	COc1cccc2C=C(C(=O)N)C(=N)Oc12	6.4		A1AR bioactivity dataset
CHEMBL2042091_1348519	COC(=O)\C(=C\c1cccc(OC)c1O)\C#N	5.6		A1AR bioactivity dataset
CHEMBL3819594_2090503	Oc1ccc2C=C(C(=O)Oc2c1O)c3cccs3	5.49		A1AR bioactivity dataset
CHEMBL472952_457727	COc1ccccc1CN2C(=O)N(c3cccc(c3)C#N)c4nc(NC5CC5)ncc24	5.49		A1AR bioactivity dataset
CHEMBL258836_427422	Cc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	5.56		A1AR bioactivity dataset
CHEMBL1172277_647416	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(=O)(=O)C)cc3)sc12	6.39		A1AR bioactivity dataset
CHEMBL3317572_1782209	COc1ccc(CCc2nc(N)c3nn(cc3n2)c4ccccc4)cc1	6.42		A1AR bioactivity dataset
CHEMBL168912_279085	COc1cccc(c1)c2n[nH]c(CCc3ccc(Cl)c(Cl)c3)n2	5.75		A1AR bioactivity dataset
CHEMBL2380386_1559784	COc1cccc(CCC(=O)NC2=Nc3ccccc3C(=O)S2)c1	5.86		A1AR bioactivity dataset
CHEMBL383134_327913	CC(NC(=O)c1cnc2nc(C)ccc2c1O)c3ccccc3	6.14		A1AR bioactivity dataset
CHEMBL371131_327904	Cc1ccc2c(O)c(cnc2n1)C(=O)NCCc3ccccc3	6.14		A1AR bioactivity dataset
CHEMBL44_2658	Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O	4.94		A1AR bioactivity dataset
CHEMBL354321_279010	COc1cccc(c1)c2n[nH]c(Cc3ccc(Cl)c(Cl)c3)n2	5.72		A1AR bioactivity dataset
CHEMBL3775378_2074102	CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(=O)O)cc3	4.54		A1AR bioactivity dataset
CHEMBL1170129_647463	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)S(=O)(=O)C)sc12	6.41		A1AR bioactivity dataset
CHEMBL166500_279704	COc1cccc(c1)c2n[nH]c(Cc3cccc(F)c3F)n2	6.05		A1AR bioactivity dataset
CHEMBL193_419596	COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C	5.35		A1AR bioactivity dataset
CHEMBL1289344_715749	Clc1ccc(CNC(=O)COc2ccc3NC(=O)C(=C(CCc4ccccc4)c3c2)C#N)cc1Cl	5.97		A1AR bioactivity dataset
GIFT_209	COc1ccc(CN(Br)c2nc(cc3ccccc23)c4ccccn4)cc1	5.35556141053216		A1AR bioactivity dataset
CHEMBL194956_327903	Cc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1	5.8		A1AR bioactivity dataset
GIFT_213	CC(=O)Oc1ccc(cc1)C(=O)Nc2nc(cc3ccccc23)c4ccccn4	5.58502665202918		A1AR bioactivity dataset
CHEMBL563034_561740	COc1ccccc1C(=O)Nc2nc(N)nc(c3occc3)c2[N+](=O)[O-]	6.11		A1AR bioactivity dataset
CHEMBL3828306_2095351	COc1ccc(Nc2nc3c(ncnc3s2)N4CCC[C@H]4CO)cc1	6.15		A1AR bioactivity dataset
CHEMBL242851_387837	Cc1cccc(c1)n2cc3c4ccccc4nc(NC(=O)C(c5ccccc5)c6ccccc6)c3n2	6.25		A1AR bioactivity dataset
CHEMBL2181141_1441963	Cn1cc2c(nc(NCCc3c[nH]c4ccccc34)n5nc(nc25)c6occc6)n1	5.9		A1AR bioactivity dataset
CHEMBL331111_201593	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(OC)cc4	6.4		A1AR bioactivity dataset
CHEMBL1098108_625615	COc1ccc(cc1)C(=O)Nc2nc(nc3nn(C)cc23)c4ccccc4	5.98		A1AR bioactivity dataset
CHEMBL188592_316084	C1CCC(CC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24	5.56		A1AR bioactivity dataset
CHEMBL365026_315994	C1CCCC(CCC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24	5.35		A1AR bioactivity dataset
GIFT_278	COc1ccccc1C(=O)Nc2nc(cc3ccccc23)c4ccccn4	5.20065945054642		A1AR bioactivity dataset
CHEMBL187458_315663	C1CCCC(CC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24	5.76		A1AR bioactivity dataset
CHEMBL516966_452462	Cc1oc(cc1)C(=O)Nc2nc3ccccc3c4cn(nc24)c5ccccc5	6.3		A1AR bioactivity dataset
GIFT_211	COc1ccc(CC(=O)Nc2nc(cc3ccccc23)c4ccccn4)cc1	6.00568284733036		A1AR bioactivity dataset
CHEMBL2377101_1558945	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccnc4	5.85		A1AR bioactivity dataset
LUF_5596	C(c1ccccc1)n2cnc3c(NC4CCCC4)ncnc23	5.74232142513082		A1AR bioactivity dataset
CHEMBL459312_471444	Nc1nc(c2occc2)c3nn[nH]c3n1	5.44		A1AR bioactivity dataset
CHEMBL3403733_1833957	CN(C)c1nc(Nc2ccc(C)cc2)sc1C(=O)Nc3sc4CCCCc4c3C(=O)N	4.49		A1AR bioactivity dataset
CHEMBL252069_422428	O=C1Nc2nc([nH]c2C(=O)N1CC3CC3)c4cnn(Cc5ccccc5)c4	5.48		A1AR bioactivity dataset
CHEMBL253528_424907	Cc1oc(cc1)c2nc(NC(=O)COc3cc(C)nc(C)c3)cc(n2)n4nc(C)cc4C	6.13		A1AR bioactivity dataset
CHEMBL441806_128449	Cc1[nH]c2nc(nc(N[C@@H]3Cc4ccccc4[C@H]3O)c2c1C)c5ccccc5	6.05		A1AR bioactivity dataset
CHEMBL78659_127595	CC(C)C[C@@H](CO)Nc1[nH]c(nc2nc(C)c(C)c12)c3ccccc3	6.02		A1AR bioactivity dataset
LUF_5646	Cn1c(NCc2ccccc2)nc3c(NC4CCCC4)ncnc13	5.80966830182971		A1AR bioactivity dataset
GIFT_280	COc1ccc(cc1)C(=O)Nc2nc(cc3ccccc23)c4ccccc4	5.51286162452281		A1AR bioactivity dataset
CHEMBL2113046_1385297	C1CC2CC1CC2Nc3nc(Nc4ccccc4)nc5[nH]cnc35	5.65		A1AR bioactivity dataset
CHEMBL2113045_1385296	C1CC2CC1CC2Nc3nc(Oc4ccccc4)nc5[nH]cnc35	5.83		A1AR bioactivity dataset
CHEMBL446698_315718	C1CN(CCO1)c2ccc(Nc3nc(NC4CC5CCC4C5)c6[nH]cnc6n3)cc2	4.47		A1AR bioactivity dataset
CHEMBL366216_315868	CN(C)c1ccc(Nc2nc(NC3CCCCC3)c4[nH]cnc4n2)cc1	5.41		A1AR bioactivity dataset
CHEMBL188958_315854	Cn1cnc2c(NC3CCCCCC3)nc(Nc4ccccc4)nc12	5.71		A1AR bioactivity dataset
CHEMBL188967_315710	Cn1cnc2c(NC3CCCCC3)nc(Nc4ccccc4)nc12	5.73		A1AR bioactivity dataset
CHEMBL426076_315620	CCc1ccccc1Nc2nc(NC3CCCCC3)c4[nH]cnc4n2	5.5		A1AR bioactivity dataset
CHEMBL404447_427044	Nc1nc(c2occc2)c3nc[nH]c3n1	5.31		A1AR bioactivity dataset
LUF_5645	Cn1c(Nc2ccccc2)nc3c(NC4CCCC4)ncnc13	5.6903698325741		A1AR bioactivity dataset
CHEMBL207208_348970	COc1ccc(Nc2[nH]c3ccccc3c4nc(nc24)C5CCCC5)cc1	5.38		A1AR bioactivity dataset
CHEMBL3403739_1833963	CCOC(=O)c1c(C)c(sc1NC(=O)c2sc(Nc3ccc(OC)cc3)nc2N(C)C)C(=O)OC	4.85		A1AR bioactivity dataset
CHEMBL442333_23244	C1CCC(C1)c2nc3c(Nc4ccccc4)[nH]c5ccccc5c3n2	5.47		A1AR bioactivity dataset
CHEMBL210380_348942	Cc1ccc(Nc2[nH]c3ccccc3c4nc(nc24)C5CCCC5)cc1	5.42		A1AR bioactivity dataset
CHEMBL3746686_2056784	O=C(Nc1ccc2[nH]ncc2c1)c3ccc[nH]3	5.5		A1AR bioactivity dataset
CHEMBL2180929_1441749	Cn1cc2c(nc(NC3C4CC5CC(CC3C5)C4)n6nc(nc26)c7occc7)n1	6.13		A1AR bioactivity dataset
CHEMBL3088336_1605823	COc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1	4.94		A1AR bioactivity dataset
CHEMBL312503_128353	Cc1[nH]c2nc(nc(N[C@@H]3CCCCNC3=O)c2c1C)c4ccccc4	6.11		A1AR bioactivity dataset
CHEMBL122819_201592	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(OCC)cc4	6.38		A1AR bioactivity dataset
CHEMBL3828082_2095349	OC[C@@H]1CCCN1c2ncnc3sc(Nc4ccccc4)nc23	6.26		A1AR bioactivity dataset
CHEMBL242422_387828	COc1ccc(cc1)n2cc3c4ccccc4nc(NC(=O)C)c3n2	5.54		A1AR bioactivity dataset
CHEMBL3403734_1833958	Cc1ccc(cc1)c2nc(Nc3ccccc3)sc2C(=O)Nc4sc5CCCCc5c4C(=O)N	5.62		A1AR bioactivity dataset
CHEMBL1290212_716626	CC(C)CCC1=C(C(=O)Nc2ccc(OCC(=O)NC(C)(C)c3ccccc3)cc12)c4nccs4	5.22		A1AR bioactivity dataset
CHEMBL1290002_716414	CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4ccncc4)c5ccccc5	6.42		A1AR bioactivity dataset
CHEMBL2322925_1517078	Cc1nc(NC(=O)Cc2ccccc2)c3nn(cc3n1)c4ccccc4	6.29		A1AR bioactivity dataset
CHEMBL193128_318138	COc1ccccc1c2ccc3c(Cc4sc(N)nc34)c2	4.36		A1AR bioactivity dataset
CHEMBL193129_318139	COc1cccc(c1)c2ccc3c(Cc4sc(N)nc34)c2	4.71		A1AR bioactivity dataset
CHEMBL3753642_2059184	O=C(Nc1nc(nc2cn(nc12)c3ccccc3)c4cccs4)c5cccnc5	6.12		A1AR bioactivity dataset
CHEMBL3752862_2059183	O=C(Nc1nc(nc2cn(nc12)c3ccccc3)c4cccs4)c5cccs5	6.33		A1AR bioactivity dataset
CHEMBL3751978_2059182	O=C(Nc1nc(nc2cn(nc12)c3ccccc3)c4cccs4)c5occc5	6.26		A1AR bioactivity dataset
CHEMBL2180940_1441760	Cn1cc2c(nc(NCCc3ccccc3)n4nc(nc24)c5occc5)n1	6.14		A1AR bioactivity dataset
CHEMBL594363_591874	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncc[nH]3	6.43		A1AR bioactivity dataset
CHEMBL3746510_2057011	COc1cccc2sc(NC(=O)c3cc4ccccc4s3)nc12	5.51		A1AR bioactivity dataset
GIFT_179	COc1cc2nc(nc(NC(=O)Nc3ccccc3)c2cc1OC)N4CCN(CC4)C(=O)c5occc5	5.81247927916354		A1AR bioactivity dataset
CHEMBL404739_424859	Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3F)cc(n2)c4nccs4	6.19		A1AR bioactivity dataset
CHEMBL3741167_2054309	CCCn1c(Br)nc2c(NCc3ccccc3)ncnc12	5.25		A1AR bioactivity dataset
LUF_5429	COc1ccc(NC(=O)Nc2nc(ns2)c3ccccc3)cc1	6		A1AR bioactivity dataset
CHEMBL499428_501789	Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(Nc5ncccn5)c(c4)S(=O)(=O)O)cc1S(=O)(=O)O	6.12		A1AR bioactivity dataset
CHEMBL402904_424872	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(c3)C#N)cc(n2)n4nc(C)cc4C	4.6		A1AR bioactivity dataset
CHEMBL2377104_1558948	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ncccn4	6.21		A1AR bioactivity dataset
GIFT_193	O=C1NC(=S)N(CCc2ccccc2)c3nc([nH]c13)c4ccc(OCc5nn[nH]n5)cc4	5.07365755337434		A1AR bioactivity dataset
LUF5672	Cn1c(nc2c(NC3CCCC3)ncnc12)N4CCOCC4	5.54668165995296		A1AR bioactivity dataset
CHEMBL1771812_1144127	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)NCCNC(=O)CCCCc4cn(CCCCCCC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)nn4)cc3)c7nc(nn17)c8occc8	5.89		A1AR bioactivity dataset
CHEMBL242204_387823	[O-][N+](=O)c1ccc(cc1)n2cc3c4ccccc4NC(=O)c3n2	6.45		A1AR bioactivity dataset
CHEMBL1289462_715868	CC(C)(C)NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4	5.76		A1AR bioactivity dataset
CHEMBL1290435_716851	O=C(CCc1ccccc1)NCc2ccc3NC(=O)C(=C(CCc4ccccc4)c3c2)c5nccs5	5.49		A1AR bioactivity dataset
LUF_5569	CCCn1cnc(NC2CCCC2)c3nc(Br)nc13	6.00217691925427		A1AR bioactivity dataset
CHEMBL406499_427420	Nc1nc(c2occc2)c3cc[nH]c3n1	5.56		A1AR bioactivity dataset
CHEMBL27502_35093	OC[C@@]12C[C@@H]1[C@H](C[C@@H]2O)n3cnc4c(NC5CCCC5)ncnc34	5.54		A1AR bioactivity dataset
CHEMBL188856_317998	COc1ccc(cc1)c2ccc3c(Cc4sc(N)nc34)c2	4.88		A1AR bioactivity dataset
CHEMBL363419_316004	C1CCC(CC1)Nc2[nH]c(Oc3ccccc3)nc4ncnc24	4.59		A1AR bioactivity dataset
CHEMBL191270_315849	C1CCC(CC1)Nc2[nH]c(Sc3ccccc3)nc4ncnc24	5.52		A1AR bioactivity dataset
CHEMBL426297_331781	Clc1cccc2[nH]c(nc12)c3cnc4ccccc4n3	6.46		A1AR bioactivity dataset
LUF_5568	Cn1cnc(NC2CCCC2)c3nc(Br)nc13	5.55909091793478		A1AR bioactivity dataset
CHEMBL2413249_1574472	Cn1cc2c(nc(NNC(=S)Nc3ccc(C4C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)n7nc(nc27)c8occc8)n1	5.02		A1AR bioactivity dataset
CHEMBL1289778_716187	CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4ccccn4)c5ccccc5	5.86		A1AR bioactivity dataset
CHEMBL272185_441973	Oc1c(Br)cc2[nH]c3cnccc3c2c1Br	5.13		A1AR bioactivity dataset
LUF_5644	Cn1c(NC2CCCC2)nc3c(NC4CCCC4)ncnc13	5.44855000202712		A1AR bioactivity dataset
CHEMBL521223_516846	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCC(O)CC4	6.33		A1AR bioactivity dataset
CHEMBL3827396_2095360	COc1cc(Nc2nc3c(ncnc3s2)N4CCC[C@H]4CO)cc(OC)c1OC	6.01		A1AR bioactivity dataset
GIFT_284	O=C(Nc1nc(cc2ccccc12)c3ccccn3)c4cocc4	5.70553377383841		A1AR bioactivity dataset
CHEMBL2377230_1559075	Cc1csc(n1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	5.83		A1AR bioactivity dataset
CHEMBL3291063_1761627	Cn1ncc(C(=O)N2[C@H]3CC[C@@H]2CC(C3)Nc4n[nH]c5ccc(F)cc45)c1Cl	5.1		A1AR bioactivity dataset
LUF_5597	Brc1nc2c(NC3CCCC3)ncnc2n1Cc4ccccc4	5.91364016932525		A1AR bioactivity dataset
LUF_5598	Brc1nc2c(NC3CCCC3)ncn(Cc4ccccc4)c2n1	6.06048074738138		A1AR bioactivity dataset
CHEMBL123462_201586	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(cc4)N(C)C	5.88		A1AR bioactivity dataset
CHEMBL402781_424899	COc1cccc(CN(C)C)c1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C	5.85		A1AR bioactivity dataset
GIFT_105	O=C(Nc1nc(cc2ccccc12)c3ccccn3)c4ccccc4	5.49485002168009		A1AR bioactivity dataset
CHEMBL2006198_1327489	O=C(Nc1nc2CCCc2s1)c3cc4ccccc4s3	5.55		A1AR bioactivity dataset
CHEMBL3828047_2095268	Clc1ncnc2sc(Nc3cccc(Br)c3)nc12	4.9		A1AR bioactivity dataset
CHEMBL2377234_1559079	CC(c1ccccc1)c2cc3c(N)nc(nc3s2)c4nc(C)cs4	5.85		A1AR bioactivity dataset
CHEMBL1097050_625863	COc1ccc(cc1)C(=O)Nc2nc(nc3nn(CCc4ccccc4)cc23)c5ccccc5	5.62		A1AR bioactivity dataset
GIFT_293	COc1ccc(cc1)C(=O)Nc2nc(nc3ccccc23)c4ccccc4	5.74714696902011		A1AR bioactivity dataset
CHEMBL2377085_1558929	Cn1cnc(c1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	5.63		A1AR bioactivity dataset
CHEMBL1080327_612975	o1cccc1c2nc3[nH]cnc3cc2c4ccncn4	6.14		A1AR bioactivity dataset
CHEMBL197682_329555	Cc1cc2c(nc(n2C)n3nccn3)c(N)n1	6.47		A1AR bioactivity dataset
CHEMBL198779_331780	Cc1cccc2[nH]c(nc12)c3cnc4ccccc4n3	5.1		A1AR bioactivity dataset
CHEMBL2377226_1559071	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4oc(cc4)C(F)F	6.29		A1AR bioactivity dataset
CHEMBL2180912_1441732	Cn1cc2c(nc(NC(CO)CO)n3nc(nc23)c4occc4)n1	6.19		A1AR bioactivity dataset
LUF_5559	CC[C@H](Cc1sccc1Cl)Nc2ncnc3c2ncn3C	6.38195190328791		A1AR bioactivity dataset
CHEMBL365172_326413	N#Cc1cccc(c1)c2nc(Nc3ccncc3)sc2n4cncn4	5.42		A1AR bioactivity dataset
GIFT_233	COc1ccccc1NC(=O)Nc2nc(nc3ccccc23)c4cccnc4	6.3840499483436		A1AR bioactivity dataset
CHEMBL255267_424869	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(F)c3)cc(n2)n4nc(C)cc4C	5.01		A1AR bioactivity dataset
CHEMBL296399_82353	C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)CCCc2cccs2)n3cnc4c(NC5CCCC5)ncnc34	6.38		A1AR bioactivity dataset
CHEMBL3745868_2057010	O=C(Nc1nc(cs1)C2CC2)c3cc4ccccc4s3	5.43		A1AR bioactivity dataset
CHEMBL2377108_1558952	Cc1oc(cc1)c2nc(N)c3cc(CCc4ccccc4)sc3n2	5.56		A1AR bioactivity dataset
CHEMBL372182_326482	N#Cc1cccc(c1)c2nc(Nc3cccnc3)sc2n4ccnc4	6.25		A1AR bioactivity dataset
GIFT_184	COc1ccccc1NC(=O)Nc2nc(nc3ccccc23)c4ccccc4	5.41228903498109		A1AR bioactivity dataset
LUF5671	CN(Cc1ccccc1)c2nc3c(NC4CCCC4)ncnc3n2C	5.22914798835786		A1AR bioactivity dataset
CHEMBL193977_326544	N#Cc1cccc(c1)c2nc(Nc3cccnc3)sc2n4cncn4	5.82		A1AR bioactivity dataset
CHEMBL78377_128450	Cc1[nH]c2nc(nc(NCCCN3CCCC3=O)c2c1C)c4ccccc4	5.25		A1AR bioactivity dataset
CHEMBL2377100_1558944	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ccccn4	5.43		A1AR bioactivity dataset
CHEMBL388459_387827	CC(=O)Nc1nc2ccccc2c3cn(nc13)c4ccc(C)cc4	6.34		A1AR bioactivity dataset
CHEMBL242632_387830	Cc1ccc(cc1)n2cc3c4ccccc4nc(NC(=O)c5ccccc5)c3n2	6.2		A1AR bioactivity dataset
GIFT_125	O=C(Nc1ccc2ccc3cccnc3c2n1)c4ccccc4	5.63638802010786		A1AR bioactivity dataset
CHEMBL3088337_1605824	Clc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1	4.6		A1AR bioactivity dataset
CHEMBL1955906_1281422	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5c(C)cccc5[nH]4)nn3C	6.16		A1AR bioactivity dataset
CHEMBL1955903_1281419	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(C)ccc5[nH]4)nn3C	6.13		A1AR bioactivity dataset
CHEMBL1955910_1281426	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(C)c(C)cc5[nH]4)nn3C	6.13		A1AR bioactivity dataset
CHEMBL427736_430375	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(c4)c5ccc(nc5)C(F)(F)F	5.89		A1AR bioactivity dataset
CHEMBL383201_349138	CCCCN1C(=O)N(CCCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3	5.85		A1AR bioactivity dataset
CHEMBL409852_430098	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.46		A1AR bioactivity dataset
CHEMBL360280_302628	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5ccc(cc5)C(F)(F)F)cc3	5.93		A1AR bioactivity dataset
CHEMBL178662_302755	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccc(cc5)C(F)(F)F)cc3	5.29		A1AR bioactivity dataset
CHEMBL406775_430101	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cn[nH]c3	6.43		A1AR bioactivity dataset
CHEMBL1800791_1161859	CC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(OCc6ccccc6)nn5C	5.59		A1AR bioactivity dataset
CHEMBL252045_422925	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4noc(n4)c5ccccc5)c3	6		A1AR bioactivity dataset
CHEMBL410529_430373	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccc[n+]([O-])c4	5.95		A1AR bioactivity dataset
CHEMBL3093313_1607692	COc1ccc(CN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34)cc1	4.99		A1AR bioactivity dataset
CHEMBL183183_302666	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5ccccc5C(F)(F)F)cc3	6.33		A1AR bioactivity dataset
CHEMBL200230_335219	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccc(OC)cc5)c3	5.41		A1AR bioactivity dataset
CHEMBL1955904_1281420	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(ccc5[nH]4)C(=O)OCC)nn3C	6.3		A1AR bioactivity dataset
CHEMBL1955907_1281423	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5c(Cl)cc(cc5[nH]4)C(F)(F)F)nn3C	5.6		A1AR bioactivity dataset
CHEMBL1800792_1161860	CCC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(OCc6ccccc6)nn5C	5.78		A1AR bioactivity dataset
CHEMBL260878_430404	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccc(C)nc4	5.82		A1AR bioactivity dataset
CHEMBL1955902_1281418	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(ccc5[nH]4)C(F)(F)F)nn3C	6.24		A1AR bioactivity dataset
CHEMBL62350_100299	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3ccccc3	5.87		A1AR bioactivity dataset
GIFT_55	CCN1C(=S)N(CC)c2nc(Cc3ccccc3)[nH]c2C1=O	6.2839966563652		A1AR bioactivity dataset
CHEMBL183915_302657	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccc(OC)cc5)cc3	5.66		A1AR bioactivity dataset
CHEMBL273807_18536	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3	6.43857142857143		A1AR bioactivity dataset
CHEMBL258507_430100	CCCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.37		A1AR bioactivity dataset
GIFT_44	CN1C(=O)N(C)c2nc(Cc3ccc(Cl)c(Cl)c3)[nH]c2C1=O	5.05551732784983		A1AR bioactivity dataset
CHEMBL1800864_1161933	CCC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5onc(OC)c5	6.31		A1AR bioactivity dataset
CHEMBL275149_18817	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)N(Cc4ccccc4)Cc5ccccc5)cc3	6.16		A1AR bioactivity dataset
CHEMBL200509_334831	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccccc5OC)c3	5.48		A1AR bioactivity dataset
CHEMBL200747_334950	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5cccc(OC)c5)c3	5.46		A1AR bioactivity dataset
CHEMBL486719_523434	COc1cc(ccc1OCCN2CCCC2)c3nc4N(C)C(=O)N(C)C(=O)c4[nH]3	4.95		A1AR bioactivity dataset
CHEMBL519726_523436	CCN(CC)CCOc1cc(ccc1OC)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	4.37		A1AR bioactivity dataset
CHEMBL488367_523493	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccc(OCCN4CCOCC4)c3	5.68		A1AR bioactivity dataset
CHEMBL488152_523491	CCN(CC)CCOc1cccc(c1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	4.85		A1AR bioactivity dataset
LUF_5647	Cn1c(nc2c(NC3CCCC3)ncnc12)N4CCCC4	6.39469495385889		A1AR bioactivity dataset
CHEMBL261817_429979	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cn[nH]c3	6.46		A1AR bioactivity dataset
CHEMBL488151_523490	CN(C)CCOc1cccc(c1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	6.1		A1AR bioactivity dataset
CHEMBL199895_335299	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccc(cc5)C#N)c3	6.24		A1AR bioactivity dataset
CHEMBL199908_335402	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccc(cc5)C#N)c3	5.89		A1AR bioactivity dataset
CHEMBL200350_335247	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5cccc(C)c5)c3	5.85		A1AR bioactivity dataset
CHEMBL181468_302627	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5cccc(F)c5)cc3	5.7		A1AR bioactivity dataset
CHEMBL200349_335246	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccc(C)cc5)c3	5.59		A1AR bioactivity dataset
LUF5670	CCCCN(C)c1nc2c(NC3CCCC3)ncnc2n1C	5.995248844409		A1AR bioactivity dataset
CHEMBL569844_560558	CN1C(=O)N(C)c2c([nH]c3cnccc23)C1=O	4.93		A1AR bioactivity dataset
CHEMBL372951_335264	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccccc5OC)c3	6.03		A1AR bioactivity dataset
CHEMBL371676_335193	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5cccc(OC)c5)c3	5.66		A1AR bioactivity dataset
CHEMBL199471_335326	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5cccc(c5)C(F)(F)F)c3	5.46		A1AR bioactivity dataset
CHEMBL370860_335256	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5cccc(OC)c5)c3	6.09		A1AR bioactivity dataset
CHEMBL200278_335186	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5OC)c3	5.72		A1AR bioactivity dataset
CHEMBL200779_335213	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5)c3	6.43		A1AR bioactivity dataset
CHEMBL1955898_1281414	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(F)ccc5[nH]4)nn3C	6.19		A1AR bioactivity dataset
CHEMBL1955905_1281421	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(ccc5[nH]4)C(=O)O)nn3C	5.34		A1AR bioactivity dataset
CHEMBL199309_335396	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccc(cc5)C(F)(F)F)c3	5.48		A1AR bioactivity dataset
CHEMBL259565_430374	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cnn(c3)c4ccc(nc4)C(F)(F)F	5.45		A1AR bioactivity dataset
CHEMBL180559_302674	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5ccc(C)cc5)cc3	6.19		A1AR bioactivity dataset
CHEMBL486316_523545	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccc(OCCN4CCCC4)c3	5.8		A1AR bioactivity dataset
CHEMBL488366_523492	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccc(OCCN4CCCCC4)c3	5.68		A1AR bioactivity dataset
CHEMBL261526_430406	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4cccnc4	6.28		A1AR bioactivity dataset
CHEMBL294223_430911	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCC(CC4)(c5ccccc5)c6ccccc6)cc3	6.17		A1AR bioactivity dataset
GIFT_13	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccccn3	5.70333480973847		A1AR bioactivity dataset
CHEMBL371731_335187	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccc(OC)cc5)c3	5.52		A1AR bioactivity dataset
CHEMBL113_16485	CN1C(=O)N(C)c2ncn(C)c2C1=O	4.33625		A1AR bioactivity dataset
CHEMBL3827623_2095556	CCCN1C(=O)N(CCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN5CCCC5)cc4	5.7		A1AR bioactivity dataset
CHEMBL3093325_1607705	CCN1C(=O)N(CC)c2nc3N(CCCn3c2C1=O)c4ccc(F)cc4	5.18		A1AR bioactivity dataset
CHEMBL526122_473421	CCCN1C(=O)N(CCC)c2nc3[nH]c(cn3c2C1=O)c4ccccc4	6.43		A1AR bioactivity dataset
CHEMBL112194_185503	CCCN1C(=O)N(C)c2nc3ccccn3c2C1=O	5.68		A1AR bioactivity dataset
CHEMBL3827187_2095561	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN(CC)CC)cc4	5.92		A1AR bioactivity dataset
CHEMBL3827331_2095576	CCCCN1C(=O)N(CCCC)c2nc3N(CCc4ccc(OCCN(CC)CC)cc4)CCCn3c2C1=O	5.81		A1AR bioactivity dataset
CHEMBL3827074_2095562	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN5CCCC5)cc4	6.18		A1AR bioactivity dataset
CHEMBL3827598_2095560	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN(C)C)cc4	6.27		A1AR bioactivity dataset
CHEMBL3827201_2095563	CCCCN1C(=O)N(CCCC)c2nc3N(CCCn3c2C1=O)c4ccc(OCCN5CCCCC5)cc4	6.15		A1AR bioactivity dataset
CHEMBL591242_597617	CN1C(=O)N(C)c2ncn(CCOCCOCCOCCOCCCCCCCCCC=C)c2C1=O	5.3		A1AR bioactivity dataset
CHEMBL413079_230600	COc1cccc(\C=C\c2nc3N(CCCO)C(=O)N(CC#C)C(=O)c3n2C)c1	5.6		A1AR bioactivity dataset
GIFT_41	CN1C(=O)N(C)c2nc(Cc3cccc(c3)C(F)(F)F)n(C)c2C1=O	4.05408848318073		A1AR bioactivity dataset
GIFT_52	CCCN1C(=O)N(CCC)c2nc[nH]c2C1=O	5.66374044798581		A1AR bioactivity dataset
CHEMBL520767_473422	CC(C)CN1C(=O)N(CC(C)C)c2nc3[nH]c(cn3c2C1=O)c4ccccc4	6.32		A1AR bioactivity dataset
CHEMBL1800736_1161804	CCC1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4cc(C)nn4C	6.29		A1AR bioactivity dataset
CHEMBL188269_317882	CCCN1C(=O)N(Cc2ccccc2)c3nc4[nH]c(cn4c3C1=O)C(C)C	6.34		A1AR bioactivity dataset
CHEMBL1800733_1161801	CC1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4cc(C)nn4C	5.69		A1AR bioactivity dataset
CHEMBL1800734_1161802	C[C@@H]1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4cc(C)nn4C	5.6		A1AR bioactivity dataset
CHEMBL1800735_1161803	C[C@H]1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4cc(C)nn4C	5.71		A1AR bioactivity dataset
CHEMBL112098_186088	CCCN1C(=O)N(Cc2ccccc2)c3nc4cc(ccn4c3C1=O)C(C)(C)C	5.84		A1AR bioactivity dataset
CHEMBL431770_122252	CCN1C(=O)N(CC)c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2C1=O	5.73111111111111		A1AR bioactivity dataset
CHEMBL1955922_1281438	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)C3=CC(=O)NN3C	6.14		A1AR bioactivity dataset
CHEMBL3091482_1607700	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)C4CCC4	6.06		A1AR bioactivity dataset
CHEMBL3093321_1607701	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)C4CCCCC4	5.63		A1AR bioactivity dataset
CHEMBL2153626_1424316	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)C4CCC4	4.99		A1AR bioactivity dataset
CHEMBL3093322_1607702	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CC4CCCO4)CCCn23	5.94		A1AR bioactivity dataset
CHEMBL3093230_1607609	CCN1C(=O)N(CC)c2nc3N(CCCn3c2C1=O)C4CCCCC4	5.98		A1AR bioactivity dataset
CHEMBL3093323_1607703	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CC4CCCCC4)CCCn23	6.165		A1AR bioactivity dataset
CHEMBL3093315_1607694	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(Cc4cccs4)CCCn23	6.39		A1AR bioactivity dataset
CHEMBL3093311_1607690	COc1ccccc1CN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34	6.22		A1AR bioactivity dataset
CHEMBL3093312_1607691	COc1cccc(CN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34)c1	5.88		A1AR bioactivity dataset
CHEMBL3093316_1607695	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCc4ccccc4)CCCn23	4.94		A1AR bioactivity dataset
CHEMBL3093320_1607699	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCc4cccs4)CCCn23	5.85		A1AR bioactivity dataset
CHEMBL3093318_1607697	COc1ccc(CCN2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34)cc1	5.36		A1AR bioactivity dataset
CHEMBL3093317_1607696	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCc4ccc(O)cc4)CCCn23	5.08		A1AR bioactivity dataset
CHEMBL2153627_1424317	CN1C(=O)N(C)c2nc3N(CC4CC4)CCCn3c2C1=O	5.15		A1AR bioactivity dataset
CHEMBL3093332_1607712	COc1cc(OC)cc(c1)N2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34	5.02		A1AR bioactivity dataset
CHEMBL2153614_1424304	CN1C(=O)N(C)c2nc3N(CCC4=CCCCC4)CCCn3c2C1=O	5.16		A1AR bioactivity dataset
CHEMBL3093330_1607710	COc1cccc(c1)N2CCCn3c2nc4N(C)C(=O)N(CC#C)C(=O)c34	5.02		A1AR bioactivity dataset
CHEMBL3093237_1607616	CN1C(=O)N(C)c2nc3N(Cc4cc(Cl)cc(Cl)c4)CCCn3c2C1=O	5.77		A1AR bioactivity dataset
CHEMBL3093329_1607709	CN1C(=O)N(CC#C)C(=O)c2c1nc3N(CCCn23)c4ccc(F)cc4	5.44		A1AR bioactivity dataset
CHEMBL3093225_1607604	CCN1C(=O)N(CC)c2nc3N(CCc4ccccc4OC)CCCn3c2C1=O	5.41		A1AR bioactivity dataset
CHEMBL3827583_2095570	CCN1C(=O)N(CC)c2nc3N(CCc4ccc(O)cc4)CCCn3c2C1=O	5.7		A1AR bioactivity dataset
CHEMBL3093233_1607612	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)c4ccc(Cl)cc4	5		A1AR bioactivity dataset
CHEMBL3093328_1607708	CN1C(=O)N(C)c2nc3N(CCCn3c2C1=O)c4ccc(F)cc4	4.78		A1AR bioactivity dataset
CHEMBL1800862_1161931	CCC1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4onc(OC)c4	5.52		A1AR bioactivity dataset
GIFT_24	CN1C(=O)N(C)c2nc([nH]c2C1=O)C3OCCO3	6.44855000202712		A1AR bioactivity dataset
GIFT_22	CSCc1nc2N(C)C(=O)N(C)C(=O)c2[nH]1	5.78251605578609		A1AR bioactivity dataset
CHEMBL261809_431768	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(C)n(CC(=O)Nc4ccc(F)cc4)n3	6.3		A1AR bioactivity dataset
GIFT_40	CN1C(=O)N(C)c2nc(Cc3cccc(c3)C(F)(F)F)[nH]c2C1=O	5.67162039656126		A1AR bioactivity dataset
CHEMBL252245_422926	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4cc(on4)c5ccccc5)c3	5.82		A1AR bioactivity dataset
CHEMBL259772_430376	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccc(nc4)C(F)(F)F	5.6		A1AR bioactivity dataset
GIFT_49	CN1C(=O)N(C)c2nc(Cc3ccccc3C)[nH]c2C1=O	6.0268721464003		A1AR bioactivity dataset
CHEMBL1800788_1161856	CCC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(OC)nn5C	6.39		A1AR bioactivity dataset
CHEMBL1955908_1281424	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5c(cc(cc5[nH]4)C(F)(F)F)C(F)(F)F)nn3C	5.35		A1AR bioactivity dataset
CHEMBL258473_431623	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(C)n(CC(=O)Nc4cccc(Cl)c4)n3	6.17		A1AR bioactivity dataset
GIFT_48	CN1C(=O)N(C)c2nc(Cc3cccc(C)c3)[nH]c2C1=O	5.92081875395237		A1AR bioactivity dataset
GIFT_37	CN1C(=O)N(C)c2nc(Cc3ccc(N)cc3)[nH]c2C1=O	5.50584540598156		A1AR bioactivity dataset
CHEMBL209831_349221	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(c3)c4ccccc4	6.11		A1AR bioactivity dataset
CHEMBL371649_334824	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccc(OC)cc5)c3	5.7		A1AR bioactivity dataset
CHEMBL1800790_1161858	CCC1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4cc(OCc5ccccc5)nn4C	5.92		A1AR bioactivity dataset
CHEMBL1800787_1161855	COc1cc(c2nc3N(Cc4ccccc4)C(=O)N5C[C@H](C)N=C5c3[nH]2)n(C)n1	5.76		A1AR bioactivity dataset
CHEMBL261525_430405	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(c3)c4ccccn4	6.39		A1AR bioactivity dataset
CHEMBL1800786_1161854	COc1cc(c2nc3N(Cc4ccccc4)C(=O)N5C[C@@H](C)N=C5c3[nH]2)n(C)n1	5.59		A1AR bioactivity dataset
CHEMBL260763_430130	CCCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.38		A1AR bioactivity dataset
CHEMBL1800785_1161853	COc1cc(c2nc3N(Cc4ccccc4)C(=O)N5CC(C)N=C5c3[nH]2)n(C)n1	5.72		A1AR bioactivity dataset
CHEMBL1955900_1281416	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(OC)ccc5[nH]4)nn3C	6.12		A1AR bioactivity dataset
CHEMBL482213_473844	COC[C@H]1CCCN1c2cc(N)nc(n2)n3nc(C)cc3C	5.61		A1AR bioactivity dataset
CHEMBL364036_318029	CCCN1C(=O)N(Cc2ccccc2)c3nc4[nH]c(cn4c3C1=O)C5CC5	6.46		A1AR bioactivity dataset
CHEMBL597354_603857	CCN1C(=O)N(Cc2ccccc2)c3nc(Cc4cccs4)n(C)c3C1=O	6.41		A1AR bioactivity dataset
CHEMBL113512_185410	CCN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O	6.49		A1AR bioactivity dataset
CHEMBL555047_557010	CCCOc1cnc2c3N(CCC)C(=O)N(CCC)C(=O)c3[nH]c2c1	6.04		A1AR bioactivity dataset
CHEMBL559990_558733	CCCOc1cncc2[nH]c3C(=O)N(CCC)C(=O)N(CCC)c3c12	6.46		A1AR bioactivity dataset
CHEMBL1800740_1161808	CC[C@H]1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(C)nn5C	6.26		A1AR bioactivity dataset
CHEMBL1800739_1161807	CC[C@@H]1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(C)nn5C	6.1		A1AR bioactivity dataset
CHEMBL1800738_1161806	CCC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5cc(C)nn5C	6.21		A1AR bioactivity dataset
GIFT_50	CCCN1C(=O)N(CCC)c2nc(Cc3cccc(c3)C(F)(F)F)[nH]c2C1=O	6.36653154442041		A1AR bioactivity dataset
CHEMBL1800782_1161850	CCC1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4cc(OC)nn4C	5.82		A1AR bioactivity dataset
CHEMBL1800783_1161851	CC[C@@H]1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4cc(OC)nn4C	5.6		A1AR bioactivity dataset
CHEMBL1800784_1161852	CC[C@H]1CN2C(=O)N(CC=C)c3nc([nH]c3C2=N1)c4cc(OC)nn4C	5.97		A1AR bioactivity dataset
GIFT_35	CN1C(=O)N(C)c2nc(Cc3ccc(C)cc3)[nH]c2C1=O	5.79588001734407		A1AR bioactivity dataset
CHEMBL260975_430132	CCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.36		A1AR bioactivity dataset
GIFT_39	COc1cccc(Cc2nc3N(C)C(=O)N(C)C(=O)c3[nH]2)c1	6.11350927482752		A1AR bioactivity dataset
GIFT_43	CN1C(=O)N(C)c2nc(Cc3ccccc3Cl)[nH]c2C1=O	6.22184874961636		A1AR bioactivity dataset
CHEMBL190_381693	CN1C(=O)N(C)c2nc[nH]c2C1=O	5.45428571428571		A1AR bioactivity dataset
GIFT_38	CN1C(=O)N(C)c2nc(Cc3ccccc3)[nH]c2C1=O	6.04095860767891		A1AR bioactivity dataset
CHEMBL258686_430164	CCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.24		A1AR bioactivity dataset
CHEMBL430044_431649	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(C)n(CC(=O)Nc4cccc(OC)c4)n3	6.32		A1AR bioactivity dataset
CHEMBL1625681_1048632	CC[C@@H]1CN2C(=O)N(C)c3nc([nH]c3C2=N1)c4ccccc4	5.79		A1AR bioactivity dataset
CHEMBL261810_431770	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(C)n(CC(=O)Nc4ccccc4)n3	6.46		A1AR bioactivity dataset
CHEMBL554967_555290	CCCN1C(=O)N(CCC)c2c([nH]c3cnccc23)C1=O	5.85		A1AR bioactivity dataset
CHEMBL2181965_1442795	CCCN1C(=O)N2CCN=C2c3[nH]c(nc13)c4ccc(Br)cc4	5.75		A1AR bioactivity dataset
CHEMBL592943_594487	CCOC(=O)c1c(N)sc2CN(Cc3ccccc3)CCc12	4.99		A1AR bioactivity dataset
CHEMBL611928_594616	NNC(=O)c1c(N)sc2CN(Cc3ccccc3)CCc12	5.05		A1AR bioactivity dataset
CHEMBL611619_594577	Nc1sc2CN(Cc3ccccc3)CCc2c1C(=O)O	5.1		A1AR bioactivity dataset
CHEMBL593637_594603	Nc1sc2CN(Cc3ccccc3)CCc2c1C(=O)NCc4ccccc4	4.88		A1AR bioactivity dataset
CHEMBL610485_594566	Nc1sc2CN(Cc3ccccc3)CCc2c1C#N	4.82		A1AR bioactivity dataset
LUF_5626	Nc1sc2CN(Cc3cccc(Cl)c3)CCc2c1C(=O)c4ccc(Cl)c(Cl)c4	6.18708664335714		A1AR bioactivity dataset
CHEMBL594546_594629	Nc1sc2CN(Cc3ccccc3)CCc2c1C(=O)NNc4ccccc4	5.11		A1AR bioactivity dataset
CHEMBL3217880_1724254	COc1cccc(c1)c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2	5.49		A1AR bioactivity dataset
CHEMBL3410320_1837096	CCOC(=O)c1nc(nc2nn(cc12)C(C)C)N(C(=O)c3ccccc3)C(=O)c4ccccc4	4.75		A1AR bioactivity dataset
CHEMBL441530_349948	CC(C)CN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3	6.21		A1AR bioactivity dataset
CHEMBL3222078_1728494	Nc1nc(nc2sc(CN3CCC(F)(F)CC3)cc12)c4oc(cc4)C(F)F	4.75		A1AR bioactivity dataset
CHEMBL404130_422425	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	5.8		A1AR bioactivity dataset
CHEMBL1277207_713181	CC(N1N=C(C)c2c(nc(C)n3nc(cc23)c4ccccc4)C1=O)c5ccccc5	5.51		A1AR bioactivity dataset
CHEMBL3314870_1781594	CCOC(=O)c1cnc(SC)n2nc(nc12)c3occc3	5.24		A1AR bioactivity dataset
CHEMBL3314909_1781634	CCOC(=O)c1cnc(N(C)C)n2nc(nc12)c3occc3	4.87		A1AR bioactivity dataset
CHEMBL3742213_2054311	CCCn1cnc2c(NCCc3ccccc3)ncnc12	4.72		A1AR bioactivity dataset
CHEMBL3222091_1728508	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4occn4	5.41		A1AR bioactivity dataset
CHEMBL3217871_1724245	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4ccc(cc4)C#N	5.79		A1AR bioactivity dataset
CHEMBL3596514_1953458	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnn(C)c5)nc23	4.8		A1AR bioactivity dataset
CHEMBL462492_470999	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(OS(=O)(=O)C(F)(F)F)cc3	5.31		A1AR bioactivity dataset
CHEMBL402848_439301	CCCSc1nc(NC(=O)C)cc(OCc2ccc(OC)cc2)n1	5.61		A1AR bioactivity dataset
CHEMBL3596511_1953455	COc1ccccc1N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2	5.08		A1AR bioactivity dataset
CHEMBL3596589_1953534	CCn1cc(cn1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2	4.7		A1AR bioactivity dataset
CHEMBL3739802_2054314	CCCn1cnc2c(NCCCc3ccccc3)ncnc12	4.73		A1AR bioactivity dataset
CHEMBL3217882_1724256	COc1cccc(c1)c2nc(N)c3cc(CN4CCCC(F)(F)C4)sc3n2	5.74		A1AR bioactivity dataset
CHEMBL193107_318082	CN(C)c1ccc(cc1)c2ccc3c(Cc4sc(N)nc34)c2	4.9		A1AR bioactivity dataset
CHEMBL3746858_2057013	CCc1cc2C(=O)NC(=Nc2s1)C3CC3	4.21		A1AR bioactivity dataset
CHEMBL3596590_1953535	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnn(c5)C(C)(C)C)nc23	4.72		A1AR bioactivity dataset
CHEMBL210931_351361	CCN1C(=O)N(CC)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4	6.46		A1AR bioactivity dataset
CHEMBL456287_496537	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCc4ccccc4C3	6.49		A1AR bioactivity dataset
CHEMBL3217872_1724246	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4ccc(cc4)C#N	5.63		A1AR bioactivity dataset
CHEMBL256755_424900	Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3CCN4CCOCC4)cc(n2)n5nc(C)cc5C	5.92		A1AR bioactivity dataset
CHEMBL256125_424889	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(CN4CCOCC4)c3)cc(n2)n5nc(C)cc5C	6.22		A1AR bioactivity dataset
LUF_5630	Nc1sc(CCCO)cc1C(=O)c2ccc(Cl)c(Cl)c2	5.81247927916354		A1AR bioactivity dataset
CHEMBL486893_500404	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc6OCOc6c5)CC4	6.35		A1AR bioactivity dataset
CHEMBL452468_470919	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(O)cc3	5.15		A1AR bioactivity dataset
CHEMBL460366_470920	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(OC)cc3	5.37		A1AR bioactivity dataset
CHEMBL462281_470998	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(OC(=O)C)cc3	5.6		A1AR bioactivity dataset
CHEMBL461622_471070	Nc1scc2C(=NN(C(=O)c12)c3ccccc3)C(=O)O	5.01		A1AR bioactivity dataset
CHEMBL256546_424895	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(CCN4CCOCC4)c3)cc(n2)n5nc(C)cc5C	6.27		A1AR bioactivity dataset
CHEMBL503024_470823	Cc1sc(N)c(C(=O)c2cccs2)c1C	4.95		A1AR bioactivity dataset
CHEMBL3222074_1728490	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4oc(cc4)C5CC5	6.48		A1AR bioactivity dataset
CHEMBL251873_422424	CCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	5.25		A1AR bioactivity dataset
CHEMBL1276851_712822	O=C1N(Cc2ccccc2)N=C(c3ccccc3)c4c1ncn5nc(cc45)c6ccccc6	6.3		A1AR bioactivity dataset
CHEMBL257256_439355	CCCSc1nc(NC(=O)C)cc(OCc2cccc(Cl)c2)n1	6.24		A1AR bioactivity dataset
CHEMBL3222097_1728514	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4ccon4	6.3		A1AR bioactivity dataset
CHEMBL3222048_1728464	CCN(CC)Cc1cc2c(N)nc(nc2s1)c3occc3	5.67		A1AR bioactivity dataset
CHEMBL1927431_1268387	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccc(F)cc5)CC4	6.18		A1AR bioactivity dataset
CHEMBL567012_581041	CCn1cnc2c(NCCc3ccccc3)ncnc12	5.06		A1AR bioactivity dataset
CHEMBL3222088_1728505	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(Br)cc4	6.14		A1AR bioactivity dataset
CHEMBL3222082_1728498	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(Cl)cc4	6.19		A1AR bioactivity dataset
CHEMBL3222096_1728513	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4ccon4	6.17		A1AR bioactivity dataset
CHEMBL3222052_1728468	Cc1oc(cc1)c2nc(N)c3cc(CN4CCCC4)sc3n2	6.21		A1AR bioactivity dataset
CHEMBL3222053_1728469	Cc1oc(cc1)c2nc(N)c3cc(CN4CCCCC4)sc3n2	6.22		A1AR bioactivity dataset
CHEMBL3741942_2054305	CCCn1cnc2c(N)nc(NCCCc3ccccc3)nc12	5.44		A1AR bioactivity dataset
CHEMBL3764006_2068715	CS(=O)(=O)c1cccc2c(nc(N)nc12)C(=O)NCc3cccc4cccnc34	5.32		A1AR bioactivity dataset
CHEMBL3222063_1728479	Nc1nc(nc2sc(CN3CCC(O)CC3)cc12)c4occc4	5.4		A1AR bioactivity dataset
CHEMBL255860_424864	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(c3)C#N)cc(n2)c4nccs4	5.37		A1AR bioactivity dataset
CHEMBL3596507_1953451	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccn5)nc23	5.51		A1AR bioactivity dataset
CHEMBL3596509_1953453	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccncc5)nc23	5.1		A1AR bioactivity dataset
CHEMBL3222101_1728518	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4cocn4	5.53		A1AR bioactivity dataset
CHEMBL212416_351328	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(cc5)C#N)CC4	6.43		A1AR bioactivity dataset
CHEMBL3596502_1953446	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccc(F)cc5)nc23	5.84		A1AR bioactivity dataset
CHEMBL2413106_1574328	CCNC(=O)[C@H]1O[C@H]([C@H](C)[C@@H]1C)n2cnc3c(NCCCCCCCCNS(=O)(=O)c4cccc5c(cccc45)N(C)C)ncnc23	5.95		A1AR bioactivity dataset
CHEMBL427156_318729	COc1cc(cc(OC)c1OC)c2ccc3c(Cc4sc(N)nc34)c2	4.93		A1AR bioactivity dataset
CHEMBL191229_318538	COc1ccc(cc1OC)c2ccc3c(Cc4sc(N)nc34)c2	5.8		A1AR bioactivity dataset
CHEMBL360831_318208	Cc1ccc(cc1C)c2ccc3c(Cc4sc(N)nc34)c2	4.52		A1AR bioactivity dataset
CHEMBL3596504_1953448	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cccc(F)c5)nc23	5.86		A1AR bioactivity dataset
CHEMBL3596503_1953447	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccc5F)nc23	5.45		A1AR bioactivity dataset
CHEMBL1289461_715867	O=C(COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4occc4)NCc5ccccc5	6.36		A1AR bioactivity dataset
CHEMBL3596518_1953462	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5nsnc5Cl)nc23	5.9		A1AR bioactivity dataset
CHEMBL191217_318364	Nc1nc2c(Cc3cc(ccc23)c4ccc5OCOc5c4)s1	4.94		A1AR bioactivity dataset
CHEMBL191587_318542	COc1ccc(c(OC)c1OC)c2ccc3c(Cc4sc(N)nc34)c2	4.75		A1AR bioactivity dataset
CHEMBL192476_318301	COc1ccc(c(OC)c1)c2ccc3c(Cc4sc(N)nc34)c2	4.93		A1AR bioactivity dataset
CHEMBL193158_318083	Nc1nc2c(Cc3cc(ccc23)c4ccccc4[N+](=O)[O-])s1	5.08		A1AR bioactivity dataset
CHEMBL190197_317944	Nc1nc2c(Cc3cc(ccc23)c4cccc(c4)[N+](=O)[O-])s1	5.08		A1AR bioactivity dataset
CHEMBL192_410802	CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4	6.06		A1AR bioactivity dataset
CHEMBL368488_296672	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5cccc(Cl)c5)CC4	5.82		A1AR bioactivity dataset
CHEMBL209019_351486	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccccc5)CC4	6.38		A1AR bioactivity dataset
CHEMBL576447_580955	CCn1cnc2c(N)nc(NCCc3ccccc3)nc12	6.48		A1AR bioactivity dataset
CHEMBL3596506_1953450	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccc5)nc23	5.96		A1AR bioactivity dataset
CHEMBL3596517_1953461	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5sc(C)nc5C)nc23	5.72		A1AR bioactivity dataset
CHEMBL487372_516691	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(N)n3	6.36		A1AR bioactivity dataset
CHEMBL3222054_1728470	Nc1nc(nc2sc(CN3CCCCCC3)cc12)c4occc4	5.93		A1AR bioactivity dataset
CHEMBL3596508_1953452	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cccnc5)nc23	5.06		A1AR bioactivity dataset
CHEMBL3222051_1728467	Nc1nc(nc2sc(CN3CCCC3)cc12)c4occc4	5.19		A1AR bioactivity dataset
CHEMBL3222100_1728517	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4cocn4	5.41		A1AR bioactivity dataset
CHEMBL427178_327843	Cc1ccc2c(S)c(Cc3ccccc3)cnc2n1	5.06		A1AR bioactivity dataset
CHEMBL3596513_1953457	COc1ccc(cc1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2	5.62		A1AR bioactivity dataset
CHEMBL3596512_1953456	COc1cccc(c1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2	5.3		A1AR bioactivity dataset
CHEMBL359799_317793	C[N+](C)(C)c1nc2c(Cc3cc(ccc23)c4ccc(Oc5ccccc5)cc4)s1	5.06		A1AR bioactivity dataset
CHEMBL3739799_2054308	CCCn1cnc2c(NCc3ccccc3)ncnc12	4.37		A1AR bioactivity dataset
CHEMBL525953_471071	COc1ccc(cc1)N2N=C(C(=O)O)c3csc(N)c3C2=O	5.59		A1AR bioactivity dataset
CHEMBL3222092_1728509	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4occn4	5.53		A1AR bioactivity dataset
CHEMBL3222102_1728519	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4oc5ccccc5c4	6.2		A1AR bioactivity dataset
CHEMBL2382434_1561853	O=C(CCCc1ccccc1)NC2=Nc3ccccc3C(=O)S2	5.6		A1AR bioactivity dataset
CHEMBL3596510_1953454	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ncccn5)nc23	5.81		A1AR bioactivity dataset
CHEMBL2377227_1559072	Nc1nc(nc2sc(Cc3ccccc3)cc12)C4CCCO4	5.53		A1AR bioactivity dataset
CHEMBL3739985_2054302	CCCn1cnc2c(N)nc(NCCc3ccccc3)nc12	5.63		A1AR bioactivity dataset
CHEMBL256327_424893	Cc1oc(cc1)c2nc(NC(=O)COc3cc(F)cc(CN4CCOCC4)c3)cc(n2)n5nc(C)cc5C	6.32		A1AR bioactivity dataset
CHEMBL1287832_716300	CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4cccnc4)c5ccccc5	6.3		A1AR bioactivity dataset
CHEMBL3596515_1953459	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ncc(C)s5)nc23	5.23		A1AR bioactivity dataset
CHEMBL2380385_1559783	O=C(CCc1ccccc1)NC2=Nc3ccccc3C(=O)S2	5.98		A1AR bioactivity dataset
LUF6238	Cn1cnc2c(Nc3ccc(OCCCCCCN4CCc5c(C4)sc(N)c5C(=O)c6ccc(Cl)c(Cl)c6)cc3)ncnc12	5.33629907461035		A1AR bioactivity dataset
LUF6237	Cn1cnc2c(Nc3ccc(OCCCCCN4CCc5c(C4)sc(N)c5C(=O)c6ccc(Cl)c(Cl)c6)cc3)ncnc12	5.70114692359029		A1AR bioactivity dataset
CHEMBL3403729_1833953	CCOC(=O)c1c2CCCCc2sc1NC(=O)c3sc(Nc4ccc(C)cc4)nc3N(C)C	4.63		A1AR bioactivity dataset
CHEMBL3222109_1728526	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccc(c4)C#N	6		A1AR bioactivity dataset
CHEMBL3217865_1724239	Nc1nc(nc2sc(CN3CCSCC3)cc12)c4cccc(c4)C#N	6.01		A1AR bioactivity dataset
CHEMBL519813_500068	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccccc5)CC4	5.74		A1AR bioactivity dataset
LUF_5525	CCCc1cc(C(=O)c2cccc(c2)C(F)(F)F)c(N)s1	5.13667713987954		A1AR bioactivity dataset
CHEMBL3403741_1833965	CCOC(=O)c1c(C)c(sc1NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)C(=O)OC	4.72		A1AR bioactivity dataset
CHEMBL212625_352423	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccccc5)CC4	5.6875		A1AR bioactivity dataset
CHEMBL461431_470916	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccccc3	4.87		A1AR bioactivity dataset
CHEMBL494292_470073	Cc1c(sc(N)c1C(=O)N)C(=O)Nc2ccccc2	5.4		A1AR bioactivity dataset
CHEMBL54461_84606	Nc1sc(Br)c(c2cccc(c2)C(F)(F)F)c1C(=O)c3ccccc3	5.2		A1AR bioactivity dataset
CHEMBL3410301_1837077	CCOC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12	5.46		A1AR bioactivity dataset
LUF_5611	Nc1sc(CCN2C(=O)c3ccccc3C2=O)cc1C(=O)c4ccc(Cl)c(Cl)c4	5.11918640771921		A1AR bioactivity dataset
CHEMBL3222108_1728525	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4cccc(c4)C#N	5.68		A1AR bioactivity dataset
CHEMBL484899_500194	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4	5.68		A1AR bioactivity dataset
LUF_5491	O=C(Nc1sc2CCCCc2c1C(=O)c3ccccc3)c4ccccc4	5.00436480540245		A1AR bioactivity dataset
CHEMBL59532_84584	Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C	5.27		A1AR bioactivity dataset
CHEMBL3222105_1728522	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccc(Cl)c4	6.1		A1AR bioactivity dataset
CHEMBL3217873_1724247	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4cccc(c4)C(F)(F)F	5.53		A1AR bioactivity dataset
CHEMBL3222104_1728521	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccc(F)c4	6.21		A1AR bioactivity dataset
CHEMBL188897_312337	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccccc5)CC4	6.01		A1AR bioactivity dataset
CHEMBL257487_439406	CCCSc1nc(NC(=O)C)cc(OCc2ccccc2)n1	5.61		A1AR bioactivity dataset
CHEMBL606345_594615	Nc1sc2CN(Cc3ccccc3)CCc2c1C(=O)NCc4cccc(c4)C(F)(F)F	4.81		A1AR bioactivity dataset
CHEMBL594547_594630	CN1CCc2c(C1)sc(N)c2C(=O)NCc3ccccc3	4.92		A1AR bioactivity dataset
LUF_5628	Nc1sc2CN(CCc3ccccc3)CCc2c1C(=O)c4ccc(Cl)c(Cl)c4	6.47703440450801		A1AR bioactivity dataset
CHEMBL608105_594578	CN1CCc2c(C1)sc(N)c2C(=O)O	4.94		A1AR bioactivity dataset
CHEMBL593181_594488	CN1CCc2c(C1)sc(N)c2C(=O)NN	5.36		A1AR bioactivity dataset
CHEMBL594809_594483	CN1CCc2c(C1)sc(N)c2C(=O)NCc3cccc(Cl)c3	4.88		A1AR bioactivity dataset
LUF_5485	CCOC(=O)c1c(N)sc2CCCCc12	5.4089353929735		A1AR bioactivity dataset
CHEMBL609297_594505	CN1CCc2c(C1)sc(N)c2C(=O)NNc3ccccc3	4.94		A1AR bioactivity dataset
CHEMBL595965_594564	CCOC(=O)c1c(N)sc2CNCCc12	4.93		A1AR bioactivity dataset
LUF_5464	CCc1c(C)sc(N)c1C(=O)c2ccccc2	4.82390874094432		A1AR bioactivity dataset
CHEMBL594119_594555	CCOC(=O)c1c(N)sc2CN(CCc12)C(=O)OC(C)(C)C	4.88		A1AR bioactivity dataset
LUF_5481	CCCc1c(CC)sc(N)c1C(=O)c2ccccc2	5		A1AR bioactivity dataset
CHEMBL1093487_623588	Nc1sc2CN(CCCOc3ccc(cc3)[N+](=O)[O-])CCc2c1C(=O)c4ccc(Cl)c(Cl)c4	5.43		A1AR bioactivity dataset
CHEMBL607427_594556	CCOC(=O)c1c(N)sc2CN(CCc12)C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C	5.14		A1AR bioactivity dataset
CHEMBL3222057_1728473	Cc1oc(cc1)c2nc(N)c3cc(CN4CCc5ccccc5C4)sc3n2	5.48		A1AR bioactivity dataset
CHEMBL1093814_623589	Nc1sc2CN(CCCCCOc3ccc(cc3)[N+](=O)[O-])CCc2c1C(=O)c4ccc(Cl)c(Cl)c4	5.28		A1AR bioactivity dataset
CHEMBL1094907_623587	Nc1sc2CN(CCOc3ccc(cc3)[N+](=O)[O-])CCc2c1C(=O)c4ccc(Cl)c(Cl)c4	5.07		A1AR bioactivity dataset
CHEMBL611618_594563	CCOC(=O)c1c(N)sc2CN(CCc12)C(=O)[C@H](CSC(c3ccccc3)(c4ccccc4)c5ccccc5)NC(=O)OC(C)(C)C	5.1		A1AR bioactivity dataset
CHEMBL595981_594562	CCOC(=O)c1c(N)sc2CN(CCc12)C(=O)[C@@H](Cc3ccc(Cl)cc3)N(C)C(=O)OC(C)(C)C	5.04		A1AR bioactivity dataset
CHEMBL3403728_1833952	CCOC(=O)c1c2CCCCc2sc1NC(=O)c3sc(Nc4ccccc4)nc3c5ccc(C)cc5	5.11		A1AR bioactivity dataset
LUF6236	Cn1cnc2c(Nc3ccc(OCCCN4CCc5c(C4)sc(N)c5C(=O)c6ccc(Cl)c(Cl)c6)cc3)ncnc12	5.76447155309245		A1AR bioactivity dataset
CHEMBL3403724_1833948	CCOC(=O)c1c2CCCCc2sc1NC(=O)c3sc(Nc4ccccc4)nc3N(C)C	4.39		A1AR bioactivity dataset
CHEMBL3217868_1724242	C[C@@H]1CN(Cc2cc3c(N)nc(nc3s2)c4cccc(c4)C#N)C[C@H](C)O1	5.97		A1AR bioactivity dataset
CHEMBL3222110_1728527	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4cccc(c4)C#N	6.34		A1AR bioactivity dataset
CHEMBL3407529_1837100	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(CC(C)(C)C)cc13	5.57		A1AR bioactivity dataset
CHEMBL3410324_1837101	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(CCc4ccccc4)cc13	6.22		A1AR bioactivity dataset
CHEMBL517439_470996	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(cc3)C(F)(F)F	5.08		A1AR bioactivity dataset
CHEMBL2382425_1561844	O=C(CCCc1ccccc1)NC2=Nc3sccc3C(=O)S2	6.44		A1AR bioactivity dataset
LUF_5627	Cc1sc(N)c(C(=O)c2ccc(Cl)c(Cl)c2)c1C	5.49485002168009		A1AR bioactivity dataset
CHEMBL482436_500129	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4	5.65		A1AR bioactivity dataset
CHEMBL1277480_713457	CCCc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccccc4)c2c5cc(nn15)c6ccccc6	6.25		A1AR bioactivity dataset
CHEMBL382494_325676	CC1=NN(Cc2ccccc2)C(=O)c3nc(C)n4nc(cc4c13)c5ccccc5	5.49		A1AR bioactivity dataset
CHEMBL1276853_712824	Cc1nc2C(=O)N(Cc3ccccc3)N=C(Cl)c2c4cc(nn14)c5ccccc5	5.79		A1AR bioactivity dataset
CHEMBL3596516_1953460	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnc(C)s5)nc23	5.37		A1AR bioactivity dataset
CHEMBL1277301_713276	CCc1nc2C(=O)N(N=C(C)c2c3cc(nn13)c4ccccc4)C(C)c5ccccc5	5.62		A1AR bioactivity dataset
CHEMBL2380383_1559781	Clc1ccc(CN2CCN(CC2)C(=O)c3ccc(cc3)C(=O)NC4=Nc5ccccc5C(=O)S4)cc1	5.36		A1AR bioactivity dataset
CHEMBL3222075_1728491	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4oc(cc4)C(F)F	5.57		A1AR bioactivity dataset
CHEMBL167977_279477	Cn1nc(nc1c2cccc(CN3CC=CC3)c2)c4ccc(cc4)N=[N+]=[N-]	5.14		A1AR bioactivity dataset
CHEMBL2377094_1558938	CC(c1ccccc1)c2cc3c(N)nc(nc3s2)c4cccc(c4)C#N	5.75		A1AR bioactivity dataset
CHEMBL594321_594579	CC(C)(C)OC(=O)N1CCc2c(C1)sc(N)c2C(=O)O	4.92		A1AR bioactivity dataset
LUF_5629	Nc1sc(CCCO)cc1C(=O)c2ccc(Cl)cc2	5.87289520163519		A1AR bioactivity dataset
LUF6022	CC(O)CSc1nc(N)c(C#N)c(n1)c2ccccc2	6.39577394691553		A1AR bioactivity dataset
CHEMBL486479_500258	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(cc5)C(F)(F)F)CC4	5.25		A1AR bioactivity dataset
CHEMBL3222099_1728516	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cccs4	5.99		A1AR bioactivity dataset
CHEMBL1278194_714178	CC(N1N=C(C)c2c(ncn3nc(cc23)c4ccccc4)C1=O)c5ccccc5	6.32		A1AR bioactivity dataset
CHEMBL3222065_1728481	Nc1nc(nc2sc(CN3CCSCC3)cc12)c4occc4	6.43		A1AR bioactivity dataset
CHEMBL271106_439401	CCCSc1nc(NC(=O)C)cc(OCc2ccccc2Cl)n1	5.74		A1AR bioactivity dataset
CHEMBL3222055_1728471	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4occc4	5.78		A1AR bioactivity dataset
CHEMBL520297_500131	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4	5.74		A1AR bioactivity dataset
LUF_5466	Nc1sc(cc1C(=O)c2ccccc2)c3ccccc3	5.92081875395237		A1AR bioactivity dataset
CHEMBL486282_500629	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NC4CCN(Cc5ccccc5)CC4	5.93		A1AR bioactivity dataset
CHEMBL3217874_1724248	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4cccc(c4)C(F)(F)F	5.52		A1AR bioactivity dataset
CHEMBL443152_470915	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(cc3)C(C)(C)C	5.01		A1AR bioactivity dataset
CHEMBL3222056_1728472	Cc1oc(cc1)c2nc(N)c3cc(CN4CCOCC4)sc3n2	5.98		A1AR bioactivity dataset
CHEMBL519390_500259	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(c5)C(F)(F)F)CC4	5.64		A1AR bioactivity dataset
CHEMBL461646_470918	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3cccc(c3)C(F)(F)F	5.57		A1AR bioactivity dataset
CHEMBL484900_500195	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4	5.64		A1AR bioactivity dataset
CHEMBL483469_500070	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4	5.96		A1AR bioactivity dataset
CHEMBL3217881_1724255	COc1cccc(c1)c2nc(N)c3cc(CN4CCOCC4)sc3n2	5.52		A1AR bioactivity dataset
CHEMBL3222076_1728492	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4oc(cc4)C(F)F	6.14		A1AR bioactivity dataset
CHEMBL3222107_1728524	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4ccc(F)c(F)c4	5.54		A1AR bioactivity dataset
CHEMBL3222064_1728480	Nc1nc(nc2sc(CN3CCC(=O)CC3)cc12)c4occc4	5.57		A1AR bioactivity dataset
CHEMBL482648_500336	CCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4	5.42		A1AR bioactivity dataset
CHEMBL486688_500260	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(c5)C(F)(F)F)CC4	5.58		A1AR bioactivity dataset
LUF_5615	NCCc1cc(C(=O)c2ccc(Cl)c(Cl)c2)c(N)s1	4.5900668766687		A1AR bioactivity dataset
CHEMBL3222090_1728507	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4occn4	5.49		A1AR bioactivity dataset
CHEMBL429131_439302	CCCSc1nc(NC(=O)C)cc(OCCc2ccccc2)n1	5.68		A1AR bioactivity dataset
CHEMBL3222093_1728510	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4nccs4	5.56		A1AR bioactivity dataset
CHEMBL3410311_1837087	CCOC(=O)c1nc(NC(=O)c2ccccc2)nc3nn(CCc4ccccc4)cc13	5.29		A1AR bioactivity dataset
CHEMBL424011_279440	C(N1CCCC1)c2cccc(c2)c3n[nH]c(n3)c4ccc5OCCOc5c4	5.12		A1AR bioactivity dataset
CHEMBL3410299_1837075	CCOC(=O)c1nc(N)nc2nn(cc12)C(C)C	6.05		A1AR bioactivity dataset
CHEMBL260721_427787	COC(=O)c1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1	5.71		A1AR bioactivity dataset
CHEMBL2377112_1558956	CC(c1ccccc1)c2cc3c(N)nc(nc3s2)c4oc(C)cc4	6.36		A1AR bioactivity dataset
CHEMBL193053_318136	Cc1cc(Cl)cc(c1)c2ccc3c(Cc4sc(N)nc34)c2	5		A1AR bioactivity dataset
CHEMBL1771811_1144126	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)NCCNC(=O)CCCCC#C)cc3)c4nc(nn14)c5occc5	5.96		A1AR bioactivity dataset
CHEMBL489321_457858	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3OC)c4cnc(NC5CC5)nc24	6.48		A1AR bioactivity dataset
CHEMBL1795499_1158539	Nc1nc2c(NCc3ccccc3)cccc2c4cn(nc14)c5ccccc5	6.34		A1AR bioactivity dataset
CHEMBL2377223_1559068	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4oc(cc4)C5CC5	6.07		A1AR bioactivity dataset
CHEMBL22717_28677	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)N(CCO)CCO)c4nc(nn14)c5occc5	5.6		A1AR bioactivity dataset
CHEMBL1762515_1139809	NC1=Nc2c(cnn2CCN3CCOCC3)C4=NN(Cc5cccc(Cl)c5)C(=O)N14	5.85		A1AR bioactivity dataset
CHEMBL410463_427737	Nc1nc(c2occc2)c3ncn(Cc4cccc(c4)C(=O)O)c3n1	5.19		A1AR bioactivity dataset
CHEMBL410445_427740	Nc1nc(c2occc2)c3ncn(Cc4ccc(cc4)[N+](=O)[O-])c3n1	5.24		A1AR bioactivity dataset
CHEMBL3222068_1728484	Nc1nc(nc2sc(CN3CCC(F)(F)C3)cc12)c4occc4	5.91		A1AR bioactivity dataset
CHEMBL508555_495760	CN(Cc1occc1)c2nc(c3occc3)c(s2)C(=O)c4ccccc4	5.47		A1AR bioactivity dataset
CHEMBL208920_349753	CC(C)CN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	5.51		A1AR bioactivity dataset
CHEMBL38834_58611	Nc1nc2c(Cc3ccccc23)s1	4.42		A1AR bioactivity dataset
CHEMBL517277_471381	Nc1nc(c2occc2)c3nnn(Cc4cnccn4)c3n1	5.93		A1AR bioactivity dataset
CHEMBL3410309_1837085	CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc3nn(cc13)C(C)C	6.16		A1AR bioactivity dataset
CHEMBL3222085_1728502	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4oc(Cl)cc4	6.11		A1AR bioactivity dataset
CHEMBL513364_447622	Cc1cnc2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)Cc2c1	6.45		A1AR bioactivity dataset
CHEMBL190588_318575	Cc1ccccc1c2ccc3c(Cc4sc(N)nc34)c2	4.46		A1AR bioactivity dataset
CHEMBL2377238_1559083	Cc1oc(cc1)c2nc(N)c3cc(sc3n2)c4ccccc4	6.28		A1AR bioactivity dataset
CHEMBL460805_472361	CC(C)N(C)C(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	5.95		A1AR bioactivity dataset
CHEMBL491318_457924	CCNc1ncc2N(Cc3c(F)cccc3F)C(=O)N(c4cccc(OC)c4)c2n1	5.98		A1AR bioactivity dataset
CHEMBL3828648_2095267	Fc1cccc(F)c1Nc2nc3c(Cl)ncnc3s2	4.75		A1AR bioactivity dataset
CHEMBL220118_368940	Nc1nc(cc(c2ccc(F)cc2)c1C#N)C3CC3	6.06		A1AR bioactivity dataset
CHEMBL3410298_1837074	CCOC(=O)c1nc(N)nc2nn(C)cc12	5.06		A1AR bioactivity dataset
CHEMBL3410295_1837071	CC(C)n1cc2c(nc(N)nc2n1)C(=O)N	5.09		A1AR bioactivity dataset
CHEMBL410679_427583	C[C@@H](NC(=O)n1cnc2c(nc(N)nc12)c3occc3)c4ccccc4	5.73		A1AR bioactivity dataset
CHEMBL210271_349423	CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4)c3	6.24		A1AR bioactivity dataset
CHEMBL3763199_2068713	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(c4n1)C(F)(F)F	5.89		A1AR bioactivity dataset
CHEMBL22974_29169	Nc1nc2c(cnn2CCCc3cc4OCOc4cc3S(=O)(=O)O)c5nc(nn15)c6occc6	5.19		A1AR bioactivity dataset
CHEMBL1834628_1178674	Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5ccc(cc5)C(F)(F)F)n1	5.36		A1AR bioactivity dataset
CHEMBL520782_468045	Cc1ccc2cc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)ccc2n1	6.39		A1AR bioactivity dataset
CHEMBL1762513_1139807	CN(C)CCn1ncc2C3=NN(Cc4cccc(Cl)c4)C(=O)N3C(=Nc12)N	5.85		A1AR bioactivity dataset
CHEMBL489120_457795	COc1cccc(c1)N2C(=O)N(Cc3ccccc3Cl)c4cnc(NC5CC5)nc24	5.55		A1AR bioactivity dataset
CHEMBL464928_458065	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5ccccn5)nc24	5.92		A1AR bioactivity dataset
CHEMBL1771807_1144122	NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1	5.9		A1AR bioactivity dataset
CHEMBL208824_349422	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6		A1AR bioactivity dataset
CHEMBL407969_430315	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cc(on4)c5ccc(cc5)C(F)(F)F)c3	5.66		A1AR bioactivity dataset
CHEMBL491311_457996	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NC5CCCC5)nc24	5.98		A1AR bioactivity dataset
CHEMBL2377224_1559069	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4oc(cc4)C#N	5.5		A1AR bioactivity dataset
CHEMBL260557_427426	Nc1nc(c2occc2)c3cn[nH]c3n1	6.19		A1AR bioactivity dataset
CHEMBL3222060_1728476	Nc1nc(nc2sc(CN3CCC(F)(F)CC3)cc12)c4occc4	5.65		A1AR bioactivity dataset
CHEMBL199692_335208	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccccc5C(F)(F)F)c3	5.72		A1AR bioactivity dataset
GIFT_126	N\C(=N\c1ccc2ccc3cccnc3c2c1)\c4ccccc4	6.24048324053781		A1AR bioactivity dataset
CHEMBL3317571_1782208	Nc1nc(\C=C\c2ccccc2)nc3cn(nc13)c4ccccc4	6.32		A1AR bioactivity dataset
CHEMBL3740172_2054299	CCCn1cnc2c(N)nc(NCc3ccccc3)nc12	5.12		A1AR bioactivity dataset
CHEMBL428086_430342	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4onc(n4)c5ccc(Cl)cc5)c3	6.04		A1AR bioactivity dataset
CHEMBL240624_410123	COCCOc1ccc(cc1)N2CCN(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)CC2	6.18		A1AR bioactivity dataset
CHEMBL1795502_1158542	Cn1cc2c3cccc(OCc4ccccc4)c3nc(N)c2n1	6.01		A1AR bioactivity dataset
CHEMBL1090812_622753	COc1ccc(cc1)c2nc3c4cn(C)nc4nc(N)n3n2	5.01		A1AR bioactivity dataset
CHEMBL1096410_625942	O=C(Nc1ccccc1)Nc2nc(nc3nn(CCc4ccccc4)cc23)c5ccccc5	5.77		A1AR bioactivity dataset
CHEMBL372084_335214	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccc(Cl)cc5)c3	6.13		A1AR bioactivity dataset
CHEMBL189192_312150	Cn1nc(c(CN2CCN(CC2)c3nc(N)n4nc(nc4n3)c5occc5)c1Cl)C(F)(F)F	5		A1AR bioactivity dataset
CHEMBL320805_174157	Nc1nc2ccccc2c3cn(nc13)c4ccccc4	6.18		A1AR bioactivity dataset
CHEMBL426530_368930	COc1ccc(cn1)c2cccc(c2)c3nc(N)nc(SC)n3	6.08		A1AR bioactivity dataset
CHEMBL380821_335293	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccc(Cl)cc5)c3	5.54		A1AR bioactivity dataset
CHEMBL3596505_1953449	COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccc(F)cn5)nc23	5.57		A1AR bioactivity dataset
CHEMBL115444_188436	Oc1nc2ccccc2n1C3CCN(CC3)C(=O)OCc4cc5OCOc5cc4Cl	5.58		A1AR bioactivity dataset
LUF6156	Clc1ccc(cc1Cl)c2cc(nc3[nH]ncc23)c4ccccc4	5.57888987020656		A1AR bioactivity dataset
CHEMBL456033_495759	CN(Cc1ccccc1)c2nc(c3occc3)c(s2)C(=O)c4ccccc4	5.02		A1AR bioactivity dataset
CHEMBL353602_279736	COc1cccc(c1)c2n[nH]c(n2)c3ccc(Cl)c(Cl)c3	5.22		A1AR bioactivity dataset
CHEMBL408869_427895	OC(c1ccccc1)c2cc(nc3ccccc23)C(F)(F)F	4.78		A1AR bioactivity dataset
CHEMBL2377107_1558951	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cncc(c4)C#N	5.94		A1AR bioactivity dataset
CHEMBL491310_457995	COCCNc1ncc2N(Cc3c(F)cccc3F)C(=O)N(c4cccc(OC)c4)c2n1	5.83		A1AR bioactivity dataset
CHEMBL81336_128190	C[C@@H](Nc1[nH]c(nc2nc(C)c(C)c12)c3ccccc3)c4ccccc4	6.01		A1AR bioactivity dataset
CHEMBL3764736_2068719	Cn1nccc1c2cccc3c(nc(N)nc23)C(=O)NCc4cccc5cccnc45	5.22		A1AR bioactivity dataset
CHEMBL3222047_1728463	CN(C)Cc1cc2c(N)nc(nc2s1)c3occc3	5.45		A1AR bioactivity dataset
CHEMBL258499_429977	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.2		A1AR bioactivity dataset
CHEMBL260933_430009	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	5.71		A1AR bioactivity dataset
CHEMBL3410297_1837073	NC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12	4.4		A1AR bioactivity dataset
CHEMBL3222080_1728496	Nc1nc(nc2sc(CN3CCCC3)cc12)c4oc(Cl)cc4	6.15		A1AR bioactivity dataset
CHEMBL3222081_1728497	Nc1nc(nc2sc(CN3CCCCCC3)cc12)c4oc(Cl)cc4	5.85		A1AR bioactivity dataset
CHEMBL3222079_1728495	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4oc(cc4)C(F)F	5.68		A1AR bioactivity dataset
CHEMBL3764945_2068720	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(c5cncnc5)c4n1	5.2		A1AR bioactivity dataset
CHEMBL2377237_1559082	Cc1oc(cc1)c2nc(N)c3ccsc3n2	6.31		A1AR bioactivity dataset
CHEMBL259952_427543	CN(C)c1nc(c2ccc(C)cn2)c3sccc3n1	5.9		A1AR bioactivity dataset
CHEMBL522268_457040	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCc5cccs5)nc24	5.71		A1AR bioactivity dataset
CHEMBL465538_458068	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCCc5ccccn5)nc24	5.75		A1AR bioactivity dataset
CHEMBL259129_430076	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.21		A1AR bioactivity dataset
CHEMBL260989_427636	Nc1nc(c2occc2)c3ncn(C(=O)NCCc4ccccc4)c3n1	6.21		A1AR bioactivity dataset
CHEMBL38400_58610	Nc1nc2c(CCc3ccccc23)s1	4.77		A1AR bioactivity dataset
CHEMBL1290437_716853	CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccc(F)cc3)c2c1)c4nccs4)c5ccccc5	5.94		A1AR bioactivity dataset
CHEMBL200370_335170	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5Cl)c3	5.6		A1AR bioactivity dataset
CHEMBL199732_335292	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5ccccc5Cl)c3	6.2		A1AR bioactivity dataset
CHEMBL200146_335346	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4noc(n4)c5cccc(Cl)c5)c3	5.52		A1AR bioactivity dataset
CHEMBL1290324_716739	CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(CCC(F)(F)F)c2c1)c3nccs3)c4ccccc4	5.95		A1AR bioactivity dataset
CHEMBL200313_335270	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5ccccc5C(F)(F)F)c3	6.28		A1AR bioactivity dataset
CHEMBL260490_430195	CCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.46		A1AR bioactivity dataset
CHEMBL261722_430291	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.34		A1AR bioactivity dataset
CHEMBL17121_18321	Nc1nc2c(cnn2CCCc3ccccc3)c4nc(nn14)c5occc5	6.46		A1AR bioactivity dataset
CHEMBL3114166_1617132	Clc1nc(NC(=O)Cc2ccccc2)nc3nn(CCc4ccccc4)cc13	5.19		A1AR bioactivity dataset
CHEMBL449596_472363	Nc1nc(c2occc2)c3nnn(Cc4cccnc4)c3n1	6.03		A1AR bioactivity dataset
CHEMBL195357_327850	Cc1ccc2c(O)c(Cc3ccccc3Cl)cnc2n1	5.38		A1AR bioactivity dataset
CHEMBL426504_349104	CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.42		A1AR bioactivity dataset
CHEMBL17127_18511	Nc1nc2c(cnn2CCc3ccccc3)c4nc(nn14)c5occc5	6.2525		A1AR bioactivity dataset
CHEMBL3410307_1837083	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(cc13)C(C)C	5.55		A1AR bioactivity dataset
CHEMBL1089131_622748	CCn1cc2c(nc(N)n3nc(nc23)c4ccc(Cl)cc4)n1	5.8		A1AR bioactivity dataset
CHEMBL378598_349067	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(ccc4Cl)C(F)(F)F)c3	5.92		A1AR bioactivity dataset
CHEMBL1096409_625941	Clc1cccc(c1)C(=O)Nc2nc(nc3nn(CCc4ccccc4)cc23)c5ccccc5	5.98		A1AR bioactivity dataset
CHEMBL3114165_1617131	CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1	4.5		A1AR bioactivity dataset
CHEMBL1098109_625616	Cn1cc2c(NC(=O)c3cccc(Cl)c3)nc(nc2n1)c4ccccc4	5.97		A1AR bioactivity dataset
CHEMBL1090489_622750	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(F)cc4)n1	6		A1AR bioactivity dataset
CHEMBL1090810_622751	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(Cl)cc4)n1	5.31		A1AR bioactivity dataset
CHEMBL1090811_622752	Cn1cc2c(nc(N)n3nc(nc23)c4ccc(Br)cc4)n1	5.54		A1AR bioactivity dataset
LUF_5474	Nc1sc(cc1C(=O)c2cccc(Cl)c2)c3ccccc3	6		A1AR bioactivity dataset
CHEMBL1834697_1178744	Fc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2	6.4		A1AR bioactivity dataset
CHEMBL3114140_1617106	CC(C)n1cc2c(Cl)nc(N)nc2n1	5.05		A1AR bioactivity dataset
CHEMBL3217869_1724243	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4ccccc4C#N	5.3		A1AR bioactivity dataset
CHEMBL3114158_1617124	Cc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2	4.97		A1AR bioactivity dataset
CHEMBL3222106_1728523	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4cc(F)cc(F)c4	5.64		A1AR bioactivity dataset
CHEMBL3763668_2068969	C[C@H](NC(=O)c1nc(N)nc2c(F)cccc12)c3cccc4cccnc34	6.28		A1AR bioactivity dataset
CHEMBL518178_472359	NC(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	6.16		A1AR bioactivity dataset
CHEMBL1091937_623116	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(Br)cc5)n1	4.61		A1AR bioactivity dataset
CHEMBL1091641_623115	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(Cl)cc5)n1	5.31		A1AR bioactivity dataset
CHEMBL1091640_623114	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(F)cc5)n1	5.64		A1AR bioactivity dataset
CHEMBL210213_349727	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(Cl)c4F)c3	6.28		A1AR bioactivity dataset
CHEMBL259130_430078	CC(C)CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.45		A1AR bioactivity dataset
CHEMBL578649_569722	Clc1cccc(Cl)c1CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6	6.11		A1AR bioactivity dataset
CHEMBL378743_349729	CC(C)CN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.08		A1AR bioactivity dataset
CHEMBL3114150_1617116	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(C)cc3)nc2n1	5.39		A1AR bioactivity dataset
CHEMBL261819_429976	CCN1C(=O)N(CC(C)C)C(=O)c2[nH]c(nc12)c3cnn(Cc4cccc(F)c4)c3	5.83		A1AR bioactivity dataset
CHEMBL3217863_1724237	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4cccc(c4)C#N	5.53		A1AR bioactivity dataset
CHEMBL3114163_1617129	Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1	4.79		A1AR bioactivity dataset
CHEMBL1770311_1142611	Clc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)Cc6ccccc6)n3n2	6.03		A1AR bioactivity dataset
CHEMBL265213_430030	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	5.92		A1AR bioactivity dataset
CHEMBL151071_251378	Nc1ncnc2c1nc(Br)n2Cc3ccccc3	5.17		A1AR bioactivity dataset
CHEMBL517418_471453	Nc1nc(c2occc2)c3nnn(Cc4ccccc4[N+](=O)[O-])c3n1	6.4		A1AR bioactivity dataset
CHEMBL3217870_1724244	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4ccc(cc4)C#N	5.07		A1AR bioactivity dataset
CHEMBL461007_471452	Nc1nc(c2occc2)c3nnn(Cc4ccc(cc4)C#N)c3n1	6.13		A1AR bioactivity dataset
CHEMBL3740631_2054300	CCCn1c(Br)nc2c(N)nc(NCc3ccccc3)nc12	6.45		A1AR bioactivity dataset
CHEMBL3222087_1728504	Nc1nc(nc2sc(CN3CCCC3)cc12)c4oc(Br)cc4	6.15		A1AR bioactivity dataset
CHEMBL3764249_2068967	Nc1nc(C(=O)NCCc2ccccc2)c3cccc(F)c3n1	6.25		A1AR bioactivity dataset
CHEMBL437804_427383	Nc1nc(c2occc2)c3cnn(Cc4occc4)c3n1	6.15		A1AR bioactivity dataset
CHEMBL256361_427241	COC(=O)c1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1	6.11		A1AR bioactivity dataset
CHEMBL256360_427239	Nc1nc(c2occc2)c3cnn(Cc4cccc(c4)[N+](=O)[O-])c3n1	6.3		A1AR bioactivity dataset
CHEMBL260209_427690	Nc1nc(c2occc2)c3ncn(Cc4ccccc4F)c3n1	5.84		A1AR bioactivity dataset
CHEMBL467867_472216	Nc1nc(c2cncs2)c3nnn(Cc4ccccc4F)c3n1	6.05		A1AR bioactivity dataset
CHEMBL256153_427237	Nc1nc(c2occc2)c3cnn(Cc4ccc(cc4)[N+](=O)[O-])c3n1	5.79		A1AR bioactivity dataset
CHEMBL402103_427143	CS(=O)(=O)c1ccc(Cn2ncc3c(nc(N)nc23)c4occc4)cc1	5.95		A1AR bioactivity dataset
CHEMBL256359_427238	Nc1nc(c2occc2)c3cnn(Cc4ccccc4[N+](=O)[O-])c3n1	5.8		A1AR bioactivity dataset
CHEMBL508558_471448	Nc1nc(c2nccs2)c3nnn(Cc4ccccc4F)c3n1	6.26		A1AR bioactivity dataset
CHEMBL468701_472213	Nc1nc(c2occn2)c3nnn(Cc4ccccc4F)c3n1	6.22		A1AR bioactivity dataset
CHEMBL259416_427382	Nc1nc(c2occc2)c3cnn(Cc4cccnc4)c3n1	5.71		A1AR bioactivity dataset
CHEMBL410678_427378	Nc1nc(c2occc2)c3ccn(Cc4ccccc4F)c3n1	6.15		A1AR bioactivity dataset
CHEMBL1210734_684550	Nc1nc(c2nnn(Cc3ccccc3F)c2n1)n4cncn4	5.53		A1AR bioactivity dataset
CHEMBL256151_427049	Cn1ccnc1c2nc(N)nc3c2cnn3Cc4ccccc4F	5.21		A1AR bioactivity dataset
CHEMBL267200_427095	Nc1nc(c2cc[nH]n2)c3cnn(Cc4ccccc4F)c3n1	5.79		A1AR bioactivity dataset
CHEMBL255939_427045	Nc1nc(c2ncc[nH]2)c3cnn(Cc4ccccc4F)c3n1	5.31		A1AR bioactivity dataset
CHEMBL402389_427096	Nc1nc(c2nccs2)c3cnn(Cc4ccccc4F)c3n1	6.3		A1AR bioactivity dataset
CHEMBL257756_427284	Nc1nc(c2occc2)c3cnn(Cc4ccccc4Cl)c3n1	6.14		A1AR bioactivity dataset
CHEMBL257982_427100	Nc1nc(c2ccccn2)c3cnn(Cc4ccccc4F)c3n1	6.29		A1AR bioactivity dataset
CHEMBL402606_427097	Nc1nc(c2cnn(Cc3ccccc3F)c2n1)n4ccnn4	5.7		A1AR bioactivity dataset
CHEMBL370380_335403	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4onc(n4)c5cccc(Cl)c5)c3	6.19		A1AR bioactivity dataset
CHEMBL342906_231248	Clc1cccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)c1	5.82		A1AR bioactivity dataset
CHEMBL3114147_1617113	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1	4.71		A1AR bioactivity dataset
CHEMBL594906_591822	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3Cl	6.41		A1AR bioactivity dataset
CHEMBL1091134_622681	Cn1cc2c(nc(NC(=O)c3ccccc3)n4nc(nc24)c5ccc(F)cc5)n1	5.6		A1AR bioactivity dataset
CHEMBL1089902_622884	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccc(Br)cc5	6.3		A1AR bioactivity dataset
CHEMBL3114154_1617120	Cc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CC(C)(C)C)nc3n2	4.96		A1AR bioactivity dataset
CHEMBL405789_427381	Nc1nc(c2occc2)c3cnn(CC4CCCCC4)c3n1	6.225		A1AR bioactivity dataset
CHEMBL3410312_1837088	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(CCc4ccccc4)cc13	5.3		A1AR bioactivity dataset
CHEMBL3410315_1837091	CCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc3nn(CCc4ccccc4)cc13	5.59		A1AR bioactivity dataset
CHEMBL3114148_1617114	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1	5.47		A1AR bioactivity dataset
CHEMBL3114155_1617121	Clc1nc(NC(=O)c2ccccc2)nc3nn(CCc4ccccc4)cc13	5.42		A1AR bioactivity dataset
CHEMBL3114139_1617105	Cn1cc2c(Cl)nc(N)nc2n1	4.53		A1AR bioactivity dataset
CHEMBL3114141_1617107	CC(C)(C)Cn1cc2c(Cl)nc(N)nc2n1	4.92		A1AR bioactivity dataset
CHEMBL261349_427790	Nc1nc(c2occc2)c3ncn(Cc4cccc(Cl)c4)c3n1	6.01		A1AR bioactivity dataset
CHEMBL3410310_1837086	CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc3nn(CC(C)(C)C)cc13	5.57		A1AR bioactivity dataset
CHEMBL371615_324981	Nc1nc(c2occc2)c3ncn(Cc4c(F)cccc4F)c3n1	6.21		A1AR bioactivity dataset
CHEMBL3114151_1617117	CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1	4.96		A1AR bioactivity dataset
CHEMBL3114156_1617122	Fc1ccc(cc1)C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2	5.57		A1AR bioactivity dataset
CHEMBL467655_472215	Nc1nc(c2cnn[nH]2)c3nnn(Cc4ccccc4F)c3n1	5.53		A1AR bioactivity dataset
CHEMBL259210_427380	Nc1nc(c2occc2)c3cnn(CCc4ccccc4)c3n1	6.34		A1AR bioactivity dataset
CHEMBL3114152_1617118	CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1	4.78		A1AR bioactivity dataset
CHEMBL3114142_1617108	Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1	5.37		A1AR bioactivity dataset
CHEMBL461858_471447	Nc1nc(c2cc[nH]n2)c3nnn(Cc4ccccc4F)c3n1	5.78		A1AR bioactivity dataset
CHEMBL257984_427192	Nc1nc(c2occc2)c3cnn(Cc4cccc(c4)C(=O)O)c3n1	5.2		A1AR bioactivity dataset
CHEMBL491317_457923	CNc1ncc2N(Cc3c(F)cccc3F)C(=O)N(c4cccc(OC)c4)c2n1	5.96		A1AR bioactivity dataset
CHEMBL3410294_1837070	Cn1cc2c(nc(N)nc2n1)C(=O)N	4.99		A1AR bioactivity dataset
CHEMBL461656_472291	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)C(=O)O)c3n1	5.38		A1AR bioactivity dataset
CHEMBL3222077_1728493	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4oc(cc4)C(F)F	5.78		A1AR bioactivity dataset
CHEMBL3765399_2068978	Nc1nc(C(=O)NCc2ccnc3ccccc23)c4cccc(F)c4n1	5		A1AR bioactivity dataset
CHEMBL3222083_1728499	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4oc(Cl)cc4	5.97		A1AR bioactivity dataset
CHEMBL491097_457037	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(Nc5cccnc5)nc24	5.74		A1AR bioactivity dataset
CHEMBL1834622_1178668	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5ccc(Cl)cc5)n1	5.26		A1AR bioactivity dataset
CHEMBL67026_105991	Nc1nc2c(cnn2CCCc3ccc(O)cc3)c4nc(nn14)c5occc5	5.975		A1AR bioactivity dataset
CHEMBL2377102_1558946	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ccncc4	6.09		A1AR bioactivity dataset
CHEMBL261534_427792	Cc1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1	5.97		A1AR bioactivity dataset
CHEMBL1089904_622886	Cn1cc2c(nc(NC(=O)c3ccccc3)n4nc(nc24)c5ccccc5)n1	6.21		A1AR bioactivity dataset
CHEMBL3410306_1837082	CCOC(=O)c1nc(NC(=O)c2ccccc2)nc3nn(cc13)C(C)C	5.37		A1AR bioactivity dataset
CHEMBL2377225_1559070	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4oc(cc4)C(F)F	5.52		A1AR bioactivity dataset
CHEMBL3222059_1728475	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4occc4	6.13		A1AR bioactivity dataset
CHEMBL145123_239107	Clc1cccc(NC(=O)Nc2nc3nn(CCc4cccc5ccccc45)cc3c6nc(nn26)c7occc7)c1	5.5		A1AR bioactivity dataset
CHEMBL1096753_625613	Cn1cc2c(N)nc(nc2n1)c3ccccc3	6.23		A1AR bioactivity dataset
CHEMBL460596_472360	CC(C)NC(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	6.14		A1AR bioactivity dataset
CHEMBL210808_349105	CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.24		A1AR bioactivity dataset
CHEMBL516556_458067	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5cccnc5)nc24	5.89		A1AR bioactivity dataset
CHEMBL3410300_1837076	CCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12	5.4		A1AR bioactivity dataset
LUF_5470	Nc1sc(cc1C(=O)c2cccc(c2)C(F)(F)F)c3ccccc3	5.61978875828839		A1AR bioactivity dataset
CHEMBL491321_457925	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NC(C)C)nc24	6.21		A1AR bioactivity dataset
CHEMBL465338_458066	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5ccncc5)nc24	5.92		A1AR bioactivity dataset
CHEMBL260790_427739	Nc1nc(c2occc2)c3ncn(Cc4cccc(c4)[N+](=O)[O-])c3n1	5.41		A1AR bioactivity dataset
CHEMBL1096754_625614	Cn1cc2c(NC(=O)c3ccccc3)nc(nc2n1)c4ccccc4	6.48		A1AR bioactivity dataset
CHEMBL3114160_1617126	CC(C)n1cc2c(Cl)nc(nc2n1)N(C(=O)c3ccccc3)C(=O)c4ccccc4	5.1		A1AR bioactivity dataset
CHEMBL1277667_713646	Cc1nc2C(=O)N(Cc3ccccc3)N=C(c4cccc(F)c4)c2c5cc(nn15)c6ccccc6	5.49		A1AR bioactivity dataset
CHEMBL260008_427686	CS(=O)(=O)c1ccc(Cn2cnc3c(nc(N)nc23)c4occc4)cc1	5.12		A1AR bioactivity dataset
CHEMBL2024116_1339502	Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccc(F)cc3	6.4		A1AR bioactivity dataset
CHEMBL1771805_1144120	COC(=O)COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1	5.32		A1AR bioactivity dataset
CHEMBL191218_318365	Nc1nc2c(Cc3cc(ccc23)c4ccc(Cl)c(Cl)c4)s1	5.1		A1AR bioactivity dataset
CHEMBL200451_334902	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccc(cc5)C(F)(F)F)c3	5.64		A1AR bioactivity dataset
CHEMBL427016_335024	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccc(Cl)cc5)c3	6.27		A1AR bioactivity dataset
CHEMBL3800476_2083667	Cc1nc(N)c2nn(cc2n1)c3ccccc3F	6.39		A1AR bioactivity dataset
CHEMBL3763234_2068966	Nc1nc(C(=O)NCCc2ccccn2)c3cccc(F)c3n1	6.22		A1AR bioactivity dataset
CHEMBL3827582_2095355	Fc1cccc(F)c1Nc2nc3c(ncnc3s2)N4CCCC4	5.64		A1AR bioactivity dataset
CHEMBL278996_28174	Nc1nc2c(cnn2CCCc3ccc4OC(Oc4c3)(C(=O)O)C(=O)O)c5nc(nn15)c6occc6	5.025		A1AR bioactivity dataset
CHEMBL22881_27906	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)NCC(=O)O)c4nc(nn14)c5occc5	5.03		A1AR bioactivity dataset
CHEMBL22355_28136	Nc1nc2c(cnn2CCCc3ccc4O[C@H](Oc4c3)C(=O)O)c5nc(nn15)c6occc6	5.44		A1AR bioactivity dataset
CHEMBL418564_29116	CN1CCN(CC1)S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2	6.43		A1AR bioactivity dataset
CHEMBL1771806_1144121	Nc1nc2c(cnn2CCCc3ccc(OCC(=O)O)cc3)c4nc(nn14)c5occc5	5.77		A1AR bioactivity dataset
CHEMBL282888_28631	Nc1nc2c(cnn2CCCc3ccc4OC(CO)(CO)Oc4c3)c5nc(nn15)c6occc6	6.37		A1AR bioactivity dataset
CHEMBL522462_457994	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCc5ccccc5)nc24	5.53		A1AR bioactivity dataset
CHEMBL146658_239341	Nc1nc2nn(CCc3cccc4ccccc34)cc2c5nc(nn15)c6occc6	6.46		A1AR bioactivity dataset
CHEMBL1771804_1144119	Nc1nc2c(cnn2CCCc3ccc(OCCCF)cc3)c4nc(nn14)c5occc5	6		A1AR bioactivity dataset
CHEMBL191231_318363	Nc1nc2c(Cc3cc(ccc23)c4ccccc4F)s1	4.88		A1AR bioactivity dataset
CHEMBL375764_368954	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3ccccc3Cl	5.76		A1AR bioactivity dataset
CHEMBL505977_472288	Nc1nc(c2occc2)c3nnn(Cc4ccc(cc4)[N+](=O)[O-])c3n1	6.11		A1AR bioactivity dataset
CHEMBL69794_106065	COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1OC	5.78		A1AR bioactivity dataset
CHEMBL3217864_1724238	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4cccc(c4)C#N	6.08		A1AR bioactivity dataset
CHEMBL307748_105179	Nc1nc2c(cnn2CCCc3ccc4OCOc4c3)c5nc(nn15)c6occc6	5.66		A1AR bioactivity dataset
CHEMBL3763829_2068985	Nc1nc(C(=O)NCc2cccc3c(ccnc23)C(=O)N4CCN(CC4)c5ccccc5)c6cccc(F)c6n1	5.22		A1AR bioactivity dataset
CHEMBL104_13494	Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4	5.11		A1AR bioactivity dataset
CHEMBL503376_476679	Nc1ncnc2c1nc(Br)n2CCc3ccccc3	4.92		A1AR bioactivity dataset
CHEMBL196436_325280	Nc1nc(c2occc2)c3ncn(Cc4ccccc4)c3n1	5.48		A1AR bioactivity dataset
CHEMBL3260726_1745677	COc1cnc(N2CCOCC2)c3sc(NC(=O)c4ccc(F)cc4)nc13	5.68		A1AR bioactivity dataset
CHEMBL260788_427736	Nc1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1	5.4		A1AR bioactivity dataset
CHEMBL3739922_2054306	CCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc12	6.23		A1AR bioactivity dataset
CHEMBL3222067_1728483	Nc1nc(nc2sc(CN3CCC(F)C3)cc12)c4occc4	5.87		A1AR bioactivity dataset
CHEMBL3217875_1724249	Nc1nc(nc2sc(CN3CCC(F)CC3)cc12)c4ccc(cc4)C(F)(F)F	5.45		A1AR bioactivity dataset
CHEMBL2180936_1441756	Cn1cc2c(nc(NCc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.09		A1AR bioactivity dataset
CHEMBL2180935_1441755	Cn1cc2c(nc(NCc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.49		A1AR bioactivity dataset
CHEMBL482329_475518	CN(CCN1CCN(CC1)c2ccc(F)cc2F)c3cc4nc(nn4c(N)n3)c5cccc(c5)C#N	5.95		A1AR bioactivity dataset
CHEMBL3114149_1617115	CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(cc3)C(F)(F)F)nc2n1	4.86		A1AR bioactivity dataset
CHEMBL3739795_2054303	CCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc12	6.43		A1AR bioactivity dataset
CHEMBL460976_471456	NCc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1	5.31		A1AR bioactivity dataset
CHEMBL253048_422434	CCCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	5.38		A1AR bioactivity dataset
CHEMBL1097737_625861	Nc1nc(nc2nn(CCc3ccccc3)cc12)c4ccccc4	5.6		A1AR bioactivity dataset
CHEMBL3088338_1605825	Clc1ncnc2sc(NC(=O)c3ccccc3)nc12	5.14		A1AR bioactivity dataset
CHEMBL1091031_622749	Cn1cc2c(nc(N)n3nc(nc23)c4ccccc4)n1	6.47		A1AR bioactivity dataset
CHEMBL279062_28137	CCOC(=O)[C@@H]1Oc2ccc(CCCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2O1	5.75		A1AR bioactivity dataset
CHEMBL200417_334943	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5cccc(Cl)c5)c3	5.34		A1AR bioactivity dataset
CHEMBL200739_334944	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(on4)c5ccccc5C(F)(F)F)c3	5.43		A1AR bioactivity dataset
CHEMBL3410302_1837078	CCOC(=O)c1nc(NC(=O)c2ccccc2)nc3nn(C)cc13	4.85		A1AR bioactivity dataset
CHEMBL260338_427335	CN(C)c1nc(c2occc2)c3cnn(CCc4ccccc4)c3n1	5.14		A1AR bioactivity dataset
CHEMBL1672617_1070019	Fc1ccc(cc1)C(=O)Nc2cnc(c3ccncc3)c(n2)c4occc4	5.98		A1AR bioactivity dataset
CHEMBL424827_325102	Nc1nc(c2occc2)c3ncn(Cc4ccc(cc4)C(F)(F)F)c3n1	5.48		A1AR bioactivity dataset
CHEMBL462501_472362	Nc1nc(c2occc2)c3nnn(Cc4ccccn4)c3n1	5.95		A1AR bioactivity dataset
CHEMBL341852_239376	Clc1cccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c5nc(nn25)c6occc6)c1	6.41		A1AR bioactivity dataset
CHEMBL371436_325322	COc1cccc(Cn2cnc3c(nc(N)nc23)c4occc4)c1	5.78		A1AR bioactivity dataset
CHEMBL196306_327802	Nc1ccc2c(O)c(cnc2n1)C(=O)NCc3ccc(Cl)cc3	5.21		A1AR bioactivity dataset
CHEMBL3764467_2068709	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cc(F)ccc4n1	6.46		A1AR bioactivity dataset
CHEMBL3410313_1837089	CCOC(=O)c1nc(NC(=O)c2ccc(cc2)C(F)(F)F)nc3nn(CCc4ccccc4)cc13	5.6		A1AR bioactivity dataset
CHEMBL210609_349751	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(C)c4F)c3	6.41		A1AR bioactivity dataset
CHEMBL3763647_2068984	CCCCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12	6.13		A1AR bioactivity dataset
CHEMBL404131_422432	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	5.75		A1AR bioactivity dataset
CHEMBL164905_274806	CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.49		A1AR bioactivity dataset
CHEMBL203998_340190	Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3[O-])n4nc(nc24)c5occc5)n1	6.1		A1AR bioactivity dataset
CHEMBL165778_274922	CCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.43		A1AR bioactivity dataset
CHEMBL3410323_1837099	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(cc13)C(C)C	6.22		A1AR bioactivity dataset
CHEMBL349954_275382	CCCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.46		A1AR bioactivity dataset
CHEMBL2071050_1361206	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)Nc4ccncc4)n5nc(nc25)c6occc6)n1	5.89		A1AR bioactivity dataset
CHEMBL350205_274951	CCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1	6.46		A1AR bioactivity dataset
CHEMBL302765_102981	CCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)n1	5.93		A1AR bioactivity dataset
CHEMBL353299_276096	CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1	6.21		A1AR bioactivity dataset
CHEMBL3747257_2056785	CSc1sc(NC(=O)C=C(C)C)nc1C	4.53		A1AR bioactivity dataset
CHEMBL1672626_1070028	O=C(Nc1cnc(c2ccncn2)c(n1)c3occc3)C4CC4	5.65		A1AR bioactivity dataset
CHEMBL457579_496535	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCOCC3	5.09		A1AR bioactivity dataset
CHEMBL3754336_2057906	CNc1nc(NCc2ccccc2)n3nc(nc3n1)c4occc4	5.56		A1AR bioactivity dataset
CHEMBL2391844_1565420	CN(C)c1nc(N)nc(n1)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4	6.1		A1AR bioactivity dataset
CHEMBL211341_351670	OCCCn1cc2c(nc(NC(=O)Nc3ccncc3)n4nc(nc24)c5occc5)n1	6.46		A1AR bioactivity dataset
CHEMBL3314877_1781602	CNC(=O)c1cnc(NC(=O)Nc2ccccc2)n3nc(nc13)c4occc4	5.975		A1AR bioactivity dataset
CHEMBL409419_440058	CN1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	5.68		A1AR bioactivity dataset
CHEMBL3314900_1781625	CCOC(=O)c1cnc(NCc2ccc(cc2)C(F)(F)F)n3nc(nc13)c4occc4	5.8		A1AR bioactivity dataset
CHEMBL2180917_1441737	COCCNc1nc2nn(C)cc2c3nc(nn13)c4occc4	5.62		A1AR bioactivity dataset
CHEMBL165083_275548	CCn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1	6.1		A1AR bioactivity dataset
CHEMBL2180922_1441742	CCCCCN(CCCCC)c1nc2nn(C)cc2c3nc(nn13)c4occc4	5.48		A1AR bioactivity dataset
CHEMBL3314907_1781632	CCOC(=O)c1cnc(N2CCCCC2)n3nc(nc13)c4occc4	5.05		A1AR bioactivity dataset
CHEMBL3314906_1781631	CCOC(=O)c1cnc(N2CCCC2)n3nc(nc13)c4occc4	4.81		A1AR bioactivity dataset
CHEMBL3087708_1605188	Cn1c(nc2c(NC(=O)Cc3ccccc3)ncnc12)c4occc4	6.23		A1AR bioactivity dataset
CHEMBL519549_516614	COC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(OC)c3	6.11		A1AR bioactivity dataset
CHEMBL1161797_643336	OC(=O)Nc1nc(c2cccc(c2)C#N)c(s1)n3cncn3	5.55		A1AR bioactivity dataset
CHEMBL596074_591841	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3C#N	5.94		A1AR bioactivity dataset
LUF_5427	COc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccc(Cl)cc3	5.61978875828839		A1AR bioactivity dataset
CHEMBL270136_441389	CN1CCN(CC(=O)Nc2cc(nc(n2)c3cccs3)c4ccccn4)CC1	6.41		A1AR bioactivity dataset
LUF_5432	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3	5.82102305270683		A1AR bioactivity dataset
CHEMBL259445_427700	CNc1nc(c2occc2)c3sccc3n1	6.25		A1AR bioactivity dataset
CHEMBL352796_276022	CCn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1	6.49		A1AR bioactivity dataset
CHEMBL596291_591691	COc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.32		A1AR bioactivity dataset
CHEMBL576017_569704	Clc1cccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)c1	6.22		A1AR bioactivity dataset
CHEMBL3754573_2057909	C(Nc1nc(NCc2ccccc2)n3nc(nc3n1)c4occc4)c5ccccc5	6.11		A1AR bioactivity dataset
CHEMBL3314908_1781633	CCOC(=O)c1cnc(NCCOC)n2nc(nc12)c3occc3	5.64		A1AR bioactivity dataset
CHEMBL265705_433063	CCOc1nc2ccccc2n3nc(nc13)c4occc4	5.43		A1AR bioactivity dataset
CHEMBL1927422_1268378	CC(C)(C)OC(=O)N1CCN(CC1)c2nc(N)n3nc(nc3n2)c4occc4	5.27		A1AR bioactivity dataset
CHEMBL583960_568989	Cn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	6.39		A1AR bioactivity dataset
CHEMBL3410322_1837098	CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc3nn(C)cc13	5.23		A1AR bioactivity dataset
CHEMBL2071043_1361198	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NC4CCCCCC4)n5nc(nc25)c6occc6)n1	6.09		A1AR bioactivity dataset
CHEMBL2071042_1361197	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NC4CCCCC4)n5nc(nc25)c6occc6)n1	6.12		A1AR bioactivity dataset
CHEMBL164509_274950	CCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.4		A1AR bioactivity dataset
CHEMBL2071041_1361196	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NC4CCCC4)n5nc(nc25)c6occc6)n1	6.13		A1AR bioactivity dataset
CHEMBL1935747_1273229	COc1ccc(NC(=O)Nc2nc3cn(C)cc3c4nc(nn24)c5occc5)cc1	6.1		A1AR bioactivity dataset
CHEMBL383689_339874	C[n+]1ccccc1NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	6.4		A1AR bioactivity dataset
CHEMBL485752_516615	CCOC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(OC)c3	6.21		A1AR bioactivity dataset
CHEMBL324735_197388	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1	6.23		A1AR bioactivity dataset
CHEMBL611955_591880	CCc1c(nc(N)nc1c2oc(C)cc2)C(=O)NCc3ncccc3C	6.3		A1AR bioactivity dataset
CHEMBL485950_516616	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cc(ccn3)N4CCOCC4	5.34		A1AR bioactivity dataset
CHEMBL609304_591770	Nc1nc(cc(n1)c2cccc(c2)C#N)C(=O)NCc3ccccn3	6.3		A1AR bioactivity dataset
CHEMBL595364_591861	CCc1c(nc(N)nc1c2oc(C)cc2)C(=O)NCc3ccccn3	6.36		A1AR bioactivity dataset
CHEMBL456073_496538	CC1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.98		A1AR bioactivity dataset
CHEMBL2181153_1441975	CCCCCNc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.32		A1AR bioactivity dataset
CHEMBL2180928_1441748	Cn1cc2c(nc(NC34CC5CC(CC(C5)C3)C4)n6nc(nc26)c7occc7)n1	5.48		A1AR bioactivity dataset
CHEMBL515992_496534	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCCC3=O	6.04		A1AR bioactivity dataset
CHEMBL459098_496744	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@H]3COc4ccccn4	4.92		A1AR bioactivity dataset
CHEMBL460170_495631	COCCNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.17		A1AR bioactivity dataset
CHEMBL594662_591672	Cc1cccnc1CNC(=O)c2nc(N)nc(n2)c3occc3	5.95		A1AR bioactivity dataset
CHEMBL1081841_612972	CN1C(=O)Nc2nc(c3occc3)c(cc12)c4ccncn4	5.61		A1AR bioactivity dataset
CHEMBL2181149_1441971	CC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.48		A1AR bioactivity dataset
CHEMBL352192_275945	CCCCn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1	6.39		A1AR bioactivity dataset
CHEMBL2071048_1361204	Cc1ccc(CNC(=O)N2CCC(CC2)NC(=O)Nc3nc4nn(C)cc4c5nc(nn35)c6occc6)cc1	6.4		A1AR bioactivity dataset
CHEMBL2151264_1421930	O=C(COCc1ccccc1)Nc2nc(n[nH]2)c3ccccc3	5.09		A1AR bioactivity dataset
CHEMBL3747100_2057015	O=C1NC(=Nc2scc(c3occc3)c12)c4occc4	6.46		A1AR bioactivity dataset
CHEMBL445755_473914	CCN(CC)c1cc(NC(=O)C)nc(n1)n2nc(C)cc2C	5.35		A1AR bioactivity dataset
CHEMBL164275_275471	CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1	6.28		A1AR bioactivity dataset
CHEMBL65271_102918	CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)n1	5.99		A1AR bioactivity dataset
CHEMBL2070882_1361036	CCCN1CCC(CC1)NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	5.55		A1AR bioactivity dataset
CHEMBL357663_238903	COc1ccc(NC(=O)Nc2nc3nn(cc3c4nc(nn24)c5occc5)C(C)(C)C)cc1	6.1		A1AR bioactivity dataset
CHEMBL304726_103067	COc1ccc(NC(=O)Nc2nc3nn(CC=C)cc3c4nc(nn24)c5occc5)cc1	5.82		A1AR bioactivity dataset
CHEMBL352345_276124	CCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1	6.46		A1AR bioactivity dataset
CHEMBL1417979_841863	CCc1cc2c(O)nc(nc2s1)c3ccncc3	4.64		A1AR bioactivity dataset
CHEMBL272596_439454	CCCOc1cc(NC(=O)C)nc(SCCC)n1	5.26		A1AR bioactivity dataset
CHEMBL2151128_1421792	O=C(Nc1nc(n[nH]1)c2ccccc2)c3ccccc3	5.72		A1AR bioactivity dataset
CHEMBL164686_274831	Cn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.13		A1AR bioactivity dataset
CHEMBL1090461_622021	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccc(cc5)[N+](=O)[O-])n1	4.64		A1AR bioactivity dataset
CHEMBL577162_569719	Cn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.02		A1AR bioactivity dataset
CHEMBL2164819_1428250	Nc1ncc(C#N)c(n1)c2ccccc2	6.05		A1AR bioactivity dataset
CHEMBL252171_418975	CN1CCN(CC(=O)Nc2cc(nc(n2)c3occc3)n4nc(C)cc4C)CC1	5.765		A1AR bioactivity dataset
CHEMBL251874_422426	CCCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	5.29		A1AR bioactivity dataset
CHEMBL406397_440546	Cc1oc(cc1)c2nc(NC(=O)CN3CCCC3)cc(n2)n4nc(C)cc4C	6.46		A1AR bioactivity dataset
CHEMBL515344_496666	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@H]3CO	5.81		A1AR bioactivity dataset
CHEMBL409934_441867	CN1CCN(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4cccn4)CC1	6.03		A1AR bioactivity dataset
CHEMBL515190_496610	COC(=O)[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.53		A1AR bioactivity dataset
CHEMBL456271_496665	CCOCC1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.38		A1AR bioactivity dataset
CHEMBL262351_433094	COC(CNc1nc2ccccc2n3nc(nc13)c4occc4)OC	6.24		A1AR bioactivity dataset
CHEMBL342500_238361	CC(=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1)C	6.45		A1AR bioactivity dataset
CHEMBL355415_275849	CCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1	5.92		A1AR bioactivity dataset
CHEMBL515192_496664	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.35		A1AR bioactivity dataset
CHEMBL564142_554704	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccncc3	5.87		A1AR bioactivity dataset
CHEMBL2071044_1361199	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCc4ccccc4)n5nc(nc25)c6occc6)n1	6.28		A1AR bioactivity dataset
CHEMBL166301_274615	CCCn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1	6.08		A1AR bioactivity dataset
CHEMBL352707_275977	CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1	6.15		A1AR bioactivity dataset
CHEMBL352073_276093	CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.4		A1AR bioactivity dataset
CHEMBL145767_239090	COc1ccc(NC(=O)Nc2nc3n[nH]cc3c4nc(nn24)c5occc5)cc1	6.35		A1AR bioactivity dataset
CHEMBL165044_276175	CCn1cc2c(nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.35		A1AR bioactivity dataset
CHEMBL164685_276222	CCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.22		A1AR bioactivity dataset
CHEMBL165600_275456	CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1	6.3		A1AR bioactivity dataset
CHEMBL3314898_1781623	CCOC(=O)c1cnc(NCc2ccc(F)cc2)n3nc(nc13)c4occc4	6.03		A1AR bioactivity dataset
CHEMBL3314897_1781622	CCOC(=O)c1cnc(NCc2ccc(OC)cc2)n3nc(nc13)c4occc4	5.9		A1AR bioactivity dataset
CHEMBL1935764_1273246	COc1ccc(NC(=O)Nc2nc3cn(C)nc3c4nc(nn24)c5occc5)cc1	6.04		A1AR bioactivity dataset
CHEMBL3314899_1781624	CCOC(=O)c1cnc(NCc2ccc(Cl)cc2)n3nc(nc13)c4occc4	6.06		A1AR bioactivity dataset
CHEMBL351285_275343	Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	6.14		A1AR bioactivity dataset
CHEMBL429575_440436	CCN(CC)[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	5.59		A1AR bioactivity dataset
CHEMBL261177_440014	CC(=O)N1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	6.27		A1AR bioactivity dataset
CHEMBL596075_591842	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3cccc(c3)C#N	6.4		A1AR bioactivity dataset
CHEMBL511413_472368	CC(=O)Nc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1	5.6		A1AR bioactivity dataset
CHEMBL3753118_2057899	C1CCC(CC1)Nc2nc(Oc3ccccc3)nc4nc(nn24)c5occc5	6.12		A1AR bioactivity dataset
CHEMBL409420_440061	CCN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	5.73		A1AR bioactivity dataset
CHEMBL2180920_1441740	CCCCN(C)c1nc2nn(C)cc2c3nc(nn13)c4occc4	5.98		A1AR bioactivity dataset
CHEMBL3314914_1781639	CCOC(=O)c1cnc(NOC)n2nc(nc12)c3occc3	5.19		A1AR bioactivity dataset
CHEMBL2181156_1441978	CCCCC(CC)CNc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.22		A1AR bioactivity dataset
CHEMBL270715_441347	CN1CCN(CC(=O)Nc2cc(nc(n2)n3cccn3)n4cccn4)CC1	5.38		A1AR bioactivity dataset
CHEMBL2391843_1565419	CN(C)c1nc(N)nc(n1)c2sc(NC(=O)c3ccc(C)cc3)nc2c4ccccc4	5.44		A1AR bioactivity dataset
CHEMBL2391847_1565423	Cc1sc2nc(nc(N)c2c1C)c3sc(NC(=O)c4ccccc4)nc3c5ccccc5	5.14		A1AR bioactivity dataset
CHEMBL2181142_1441964	Cn1cc2c(nc(NCCO)n3nc(nc23)c4occc4)n1	6.19		A1AR bioactivity dataset
CHEMBL594197_591862	Cc1oc(cc1)c2nc(N)nc(C(=O)NCc3ncccc3C)c2C	6.24		A1AR bioactivity dataset
CHEMBL2181148_1441970	CCNc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.22		A1AR bioactivity dataset
CHEMBL2181157_1441979	Cn1cc2c(nc(NC(C)(C)C(C)(C)C)n3nc(nc23)c4occc4)n1	6.01		A1AR bioactivity dataset
CHEMBL2151253_1421919	C[C@@H](Oc1ccccc1F)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.43		A1AR bioactivity dataset
CHEMBL572602_569723	O=C(Cc1ccc(cc1)c2ccccc2)Nc3nc4nn(CCCc5ccccc5)cc4c6nc(nn36)c7occc7	5.93		A1AR bioactivity dataset
CHEMBL3753604_2057891	CNc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4	4.98		A1AR bioactivity dataset
CHEMBL456068_496795	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3cccs3	6.49		A1AR bioactivity dataset
CHEMBL576369_568994	Cn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1	6.34		A1AR bioactivity dataset
CHEMBL3314930_1781655	OC(=O)c1cnc(NC(c2ccccc2)c3ccccc3)n4nc(nc14)c5occc5	5.61		A1AR bioactivity dataset
CHEMBL341376_224852	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.15		A1AR bioactivity dataset
CHEMBL3752421_2057893	O=C(Nc1nc(NC2CCCCC2)nc3nc(nn13)c4occc4)c5ccccc5	5.12		A1AR bioactivity dataset
CHEMBL3314924_1781649	Cc1ccc(CNc2ncc(C(=O)O)c3nc(nn23)c4occc4)cc1	5.56		A1AR bioactivity dataset
CHEMBL460384_495634	CC(=O)N1CCC(CC1)Nc2nc(c3occc3)c(s2)C(=O)c4ccccc4	5.91		A1AR bioactivity dataset
CHEMBL271753_439457	CCCOc1cc(NC(=O)CC)nc(SCCC)n1	5.84		A1AR bioactivity dataset
LUF_5421	Cc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3	5.49485002168009		A1AR bioactivity dataset
CHEMBL3754099_2057884	CC(C)Nc1nc(N)n2nc(nc2n1)c3occc3	5.37		A1AR bioactivity dataset
CHEMBL1081971_612896	O=C(Nc1ccc(c2ccncn2)c(n1)c3occc3)C4CC4	6.03		A1AR bioactivity dataset
CHEMBL290508_58400	Nc1nc2c(Cc3c(OC(=O)C4CCCC4)cccc23)s1	5.35		A1AR bioactivity dataset
CHEMBL1080676_613117	O=C(Nc1ccc(c2ccncc2)c(n1)c3ocnc3)C4CC4	6.2		A1AR bioactivity dataset
CHEMBL460172_495633	CC(=O)NCCNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.62		A1AR bioactivity dataset
CHEMBL1927433_1268389	NCCOCCOCCNc1nc(N)n2nc(nc2n1)c3occc3	6.11		A1AR bioactivity dataset
CHEMBL3314887_1781612	CCOC(=O)c1cnc(NC)n2nc(nc12)c3occc3	6.01		A1AR bioactivity dataset
CHEMBL3752342_2057894	O=C(Nc1nc(NCc2ccccc2)nc3nc(nn13)c4occc4)c5ccccc5	5.84		A1AR bioactivity dataset
CHEMBL607550_591791	COc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3	5.91		A1AR bioactivity dataset
CHEMBL2391837_1565413	CN(C)c1nc(N)nc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4	6.27		A1AR bioactivity dataset
CHEMBL593058_591713	Nc1nc(cc(n1)c2ccccc2Cl)C(=O)NCc3ccccn3	6.39		A1AR bioactivity dataset
CHEMBL593040_591840	CCOc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ncccc3C	5.1		A1AR bioactivity dataset
CHEMBL1935751_1273233	Cn1cc2nc(NC(=O)Nc3ccncc3)n4nc(nc4c2c1)c5occc5	6.45		A1AR bioactivity dataset
CHEMBL3314894_1781619	CCOC(=O)c1cnc(NCC2CCCCC2)n3nc(nc13)c4occc4	6.2		A1AR bioactivity dataset
CHEMBL3314889_1781614	CCCCCNc1ncc(C(=O)OCC)c2nc(nn12)c3occc3	6.21		A1AR bioactivity dataset
CHEMBL3314929_1781654	OC(=O)c1cnc(NCc2ccc(cc2)c3ccccc3)n4nc(nc14)c5occc5	4.52		A1AR bioactivity dataset
LUF5748	CC(=O)Nc1cc(ncn1)c2ccccc2	5.71715139716535		A1AR bioactivity dataset
CHEMBL3314884_1781609	CCOC(=C)c1cnc(NC(=O)NC2CCCCC2)n3nc(nc13)c4occc4	4.9		A1AR bioactivity dataset
CHEMBL429435_439456	CCCSc1nc(NC(=O)CC)cc(OC)n1	6.31		A1AR bioactivity dataset
CHEMBL519952_473915	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCCC3	5.31		A1AR bioactivity dataset
CHEMBL1671937_1068961	Cc1cc(cc(Cl)c1NC(=O)CC(C)(C)C)C(=O)Nc2nccs2	6.24		A1AR bioactivity dataset
CHEMBL1671935_1068959	CC(C)(C)CC(=O)Nc1ccc(cc1F)C(=O)Nc2nccs2	6.19		A1AR bioactivity dataset
CHEMBL3746209_2057009	CC(C)(C)C(=O)Nc1nc(cs1)C2CC2	4.91		A1AR bioactivity dataset
CHEMBL1222587_689025	CCn1nnc(n1)c2sc(NC(=O)Cc3ccc(OC)c(OC)c3)nc2c4ccccc4	5.8		A1AR bioactivity dataset
CHEMBL1081811_612894	CC(=O)Nc1ccc(c2ccncc2)c(n1)c3occc3	6.45		A1AR bioactivity dataset
CHEMBL2391831_1565407	O=C(Nc1nc(c2ccccc2)c(s1)C(=O)c3ccccn3)c4occc4	6.39		A1AR bioactivity dataset
CHEMBL573593_568998	CCCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.21		A1AR bioactivity dataset
CHEMBL1671929_1068953	COc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc2nccs2	5.96		A1AR bioactivity dataset
CHEMBL516948_495630	CC(C)CNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.89		A1AR bioactivity dataset
CHEMBL1671932_1068956	COc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc2nccs2	6.47		A1AR bioactivity dataset
CHEMBL349464_275242	CCCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.46		A1AR bioactivity dataset
GIFT_222	O=C(Nc1nc(ns1)c2ccccc2)C3CCCCC3	5.85387196432176		A1AR bioactivity dataset
CHEMBL572653_569001	CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.23		A1AR bioactivity dataset
CHEMBL611964_591738	CCOc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3	5.04		A1AR bioactivity dataset
CHEMBL1221505_687932	CCn1nnc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4	6.19		A1AR bioactivity dataset
CHEMBL573360_569007	CCCCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.42		A1AR bioactivity dataset
CHEMBL3114164_1617130	CC(C)n1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1	5.72		A1AR bioactivity dataset
CHEMBL575825_569724	Cn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.06		A1AR bioactivity dataset
CHEMBL3754685_2057888	CC(C)Nc1nc(NC(=O)Nc2ccccc2)n3nc(nc3n1)c4occc4	5.93		A1AR bioactivity dataset
CHEMBL1927430_1268386	CC(C)(C)OC(=O)NCCOCCOCCNc1nc(N)n2nc(nc2n1)c3occc3	5.8		A1AR bioactivity dataset
CHEMBL1927423_1268379	Nc1nc(nc2nc(nn12)c3occc3)N4CCCC4	5.71		A1AR bioactivity dataset
CHEMBL3753698_2057903	CC(C)Nc1nc(NC2CCCCC2)n3nc(nc3n1)c4occc4	6.1		A1AR bioactivity dataset
CHEMBL163968_275241	CCCCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.22		A1AR bioactivity dataset
CHEMBL572654_569002	CCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.25		A1AR bioactivity dataset
CHEMBL3754353_2057887	CNc1nc(NC(=O)Nc2ccccc2)n3nc(nc3n1)c4occc4	5.42		A1AR bioactivity dataset
CHEMBL3754760_2057892	CC(C)Nc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4	4.61		A1AR bioactivity dataset
CHEMBL3753012_2057889	O=C(Nc1ccccc1)Nc2nc(NC3CCCCC3)nc4nc(nn24)c5occc5	6.02		A1AR bioactivity dataset
CHEMBL165073_275347	CCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.15		A1AR bioactivity dataset
CHEMBL574323_568987	Cn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	5.84		A1AR bioactivity dataset
CHEMBL1081039_613181	O=C(Nc1ccc(c2ccncc2)c(n1)c3ccccn3)C4CC4	6.03		A1AR bioactivity dataset
CHEMBL335950_224478	O=C(Cc1cccc2ccccc12)Nc3nc4nn(CCCc5ccccc5)cc4c6nc(nn36)c7occc7	6.02333333333333		A1AR bioactivity dataset
CHEMBL375293_378538	N(c1cccnc1)c2ncc(c3ccncn3)c(n2)c4occc4	5.55		A1AR bioactivity dataset
LUF_5426	Ic1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3	5.23657200643706		A1AR bioactivity dataset
CHEMBL456457_495695	O=C(c1ccccc1)c2sc(NCc3cccs3)nc2c4occc4	5.52		A1AR bioactivity dataset
LUF_5423	Clc1cccc(c1)C(=O)Nc2nc(cs2)c3ccccn3	5.79588001734407		A1AR bioactivity dataset
LUF_5419	Clc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3	5.76955107862173		A1AR bioactivity dataset
CHEMBL460171_495632	COC(C)CNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.4		A1AR bioactivity dataset
CHEMBL2391840_1565416	COc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(s2)C(=O)c4ccccn4	6.16		A1AR bioactivity dataset
CHEMBL457103_495757	O=C(c1ccccc1)c2sc(NCCCc3ccccc3)nc2c4occc4	5.2		A1AR bioactivity dataset
CHEMBL520238_516455	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccncc3	6.09		A1AR bioactivity dataset
CHEMBL2105747_1378017	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13	5.87		A1AR bioactivity dataset
CHEMBL1927634_1268592	Nc1nc(NC(=O)c2ccccc2)n3nc(nc3n1)c4occc4	5.75		A1AR bioactivity dataset
CHEMBL1079804_612964	Fc1cnccc1c2ccc(NC(=O)C3CC3)nc2c4occc4	6.43		A1AR bioactivity dataset
CHEMBL595174_591723	Cc1csc(n1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.33		A1AR bioactivity dataset
CHEMBL104998_167735	CC(=O)Nc1ccc(cc1)c2cc(O)c3ccc(C)nc3n2	5.84		A1AR bioactivity dataset
CHEMBL1927444_1268401	NCC1CCC(CNc2nc(N)n3nc(nc3n2)c4occc4)CC1	5.87		A1AR bioactivity dataset
CHEMBL611337_591830	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3C	5.92		A1AR bioactivity dataset
CHEMBL456069_496796	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3nccs3	6.45		A1AR bioactivity dataset
CHEMBL573807_570222	Cn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1	6.35		A1AR bioactivity dataset
CHEMBL3314902_1781627	CCOC(=O)c1cnc(NC(c2ccccc2)c3ccccc3)n4nc(nc14)c5occc5	6.03		A1AR bioactivity dataset
CHEMBL595363_591859	COc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ncccc3C	6.14		A1AR bioactivity dataset
CHEMBL2391835_1565411	Cc1sc2nc(nc(N)c2c1C)c3sc(NC(=O)c4occc4)nc3c5ccccc5	4.92		A1AR bioactivity dataset
CHEMBL574490_569718	Cn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n4nc(nc24)c5occc5)n1	6.04		A1AR bioactivity dataset
CHEMBL573594_568999	Cn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	5.73		A1AR bioactivity dataset
CHEMBL203660_339873	C[n+]1cccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)c1	6.48		A1AR bioactivity dataset
CHEMBL574483_569707	Cn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.13		A1AR bioactivity dataset
CHEMBL3314872_1781596	COc1ccc(CNc2ncc(C(=O)O)c3nc(nn23)c4occc4)cc1OC	6.02		A1AR bioactivity dataset
CHEMBL3314883_1781608	CCOC(=O)c1cnc(NC(=O)Nc2ccccc2)n3nc(nc13)c4occc4	6.49		A1AR bioactivity dataset
CHEMBL349240_274832	CCCCn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1	6.39		A1AR bioactivity dataset
CHEMBL608093_591756	Nc1nc(cc(n1)c2ccccc2C#N)C(=O)NCc3ccccn3	5.78		A1AR bioactivity dataset
CHEMBL3314896_1781621	CCOC(=O)c1cnc(NCc2ccc(C)cc2)n3nc(nc13)c4occc4	5.87		A1AR bioactivity dataset
CHEMBL574484_569708	Fc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.14		A1AR bioactivity dataset
CHEMBL3754333_2057902	CNc1nc(NC2CCCCC2)n3nc(nc3n1)c4occc4	6.44		A1AR bioactivity dataset
CHEMBL2151255_1421921	CC[C@@H](Oc1ccccc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.82		A1AR bioactivity dataset
CHEMBL457578_496533	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCCCC3	5.47		A1AR bioactivity dataset
LUF_5425	CC(C)Oc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3	5.76955107862173		A1AR bioactivity dataset
CHEMBL1091268_623050	Cn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5ccccc5)n1	6.25		A1AR bioactivity dataset
CHEMBL575604_569714	Cn1cc2c(nc(NC(=O)Cc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	6.12		A1AR bioactivity dataset
CHEMBL203060_340196	Cn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n4nc(nc24)c5occc5)n1	6.26		A1AR bioactivity dataset
CHEMBL577588_568988	CC(C)CCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.36		A1AR bioactivity dataset
CHEMBL2071039_1361194	CCNC(=O)N1CCC(CC1)NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	5.82		A1AR bioactivity dataset
CHEMBL1935748_1273230	CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc4c2c1)c5occc5	6.13		A1AR bioactivity dataset
CHEMBL3747370_2056783	O=C(Nc1nc(cs1)C2CC2)c3cocc3	5.53		A1AR bioactivity dataset
CHEMBL260667_427701	CCNc1nc(c2occc2)c3sccc3n1	6.43		A1AR bioactivity dataset
CHEMBL407327_427810	CCNc1nc(c2cccs2)c3sccc3n1	6.09		A1AR bioactivity dataset
CHEMBL2151127_1421791	O=C(Nc1nc(n[nH]1)c2ccccc2)C3CCCO3	5.5		A1AR bioactivity dataset
CHEMBL3752868_2057883	CNc1nc(N)n2nc(nc2n1)c3occc3	5.59		A1AR bioactivity dataset
CHEMBL3260727_1745678	CC1(C)CCCN(C1)c2nnc(N)nc2c3ccccc3	5		A1AR bioactivity dataset
CHEMBL461665_495629	CNc1nc(c2occc2)c(s1)C(=O)c3ccccc3	5.45		A1AR bioactivity dataset
LUF_5422	Clc1ccc(cc1Cl)C(=O)Nc2nc(cs2)c3ccccn3	5.79588001734407		A1AR bioactivity dataset
CHEMBL1927446_1268403	NCCCCCNc1nc(N)n2nc(nc2n1)c3occc3	5.53		A1AR bioactivity dataset
LUF_5436	COc1ccc(NC(=O)Nc2nc(cs2)c3ccccn3)cc1	6.04575749056067		A1AR bioactivity dataset
CHEMBL595405_591724	Cc1ccccc1c2cc(nc(N)n2)C(=O)NCc3ccccn3	5.86		A1AR bioactivity dataset
CHEMBL487371_516689	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccnc(c3)N4CCOCC4	6.24		A1AR bioactivity dataset
CHEMBL3314925_1781650	COc1ccc(CNc2ncc(C(=O)O)c3nc(nn23)c4occc4)cc1	5.24		A1AR bioactivity dataset
CHEMBL3314901_1781626	CCOC(=O)c1cnc(NCc2ccc(cc2)c3ccccc3)n4nc(nc14)c5occc5	6.05		A1AR bioactivity dataset
CHEMBL3314891_1781616	CCCCC(CC)CNc1ncc(C(=O)OCC)c2nc(nn12)c3occc3	5.94		A1AR bioactivity dataset
CHEMBL2071040_1361195	CC(C)NC(=O)N1CCC(CC1)NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	5.88		A1AR bioactivity dataset
CHEMBL405479_427805	OCCNc1nc(c2cccs2)c3sccc3n1	6.4		A1AR bioactivity dataset
CHEMBL258900_427654	OCCNc1nc(c2occc2)c3sccc3n1	6.06		A1AR bioactivity dataset
CHEMBL2151250_1421916	C[C@@H](Oc1ccccc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.28		A1AR bioactivity dataset
CHEMBL516871_495694	O=C(c1ccccc1)c2sc(NCc3occc3)nc2c4occc4	5.84		A1AR bioactivity dataset
CHEMBL2151262_1421928	C[C@@H](Sc1ccccc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.48		A1AR bioactivity dataset
CHEMBL1650173_1061680	CCC(=O)Nc1nc(cc(n1)c2ccc3OCOc3c2)c4ccc5OCOc5c4	6.27		A1AR bioactivity dataset
LUF5774	CCCC(=O)Nc1nc(cs1)c2ccccc2	6.39040559077478		A1AR bioactivity dataset
CHEMBL1650174_1061681	CCCC(=O)Nc1nc(cc(n1)c2ccc3OCOc3c2)c4ccc5OCOc5c4	6.17		A1AR bioactivity dataset
CHEMBL1221456_687882	CC(=O)Nc1nc(c2ccccc2)c(s1)c3onc(C)n3	6.43		A1AR bioactivity dataset
CHEMBL1221504_687931	Cc1noc(n1)c2sc(NC(=O)Cc3ccccc3)nc2c4ccccc4	6.47		A1AR bioactivity dataset
CHEMBL1222246_688680	Cc1onc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4	6.11		A1AR bioactivity dataset
LUF5822	O=C(NC1CCCC1)Nc2nc(cc(n2)c3ccccc3)c4ccccc4	6.04431224968649		A1AR bioactivity dataset
CHEMBL1221508_687935	CCn1nnc(n1)c2sc(NC(=O)Cc3ccccc3)nc2c4ccccc4	5.92		A1AR bioactivity dataset
CHEMBL2151126_1421790	CCCC(=O)Nc1nc(n[nH]1)c2ccccc2	6.1		A1AR bioactivity dataset
CHEMBL1222373_688809	O=C(Cc1ccccc1)Nc2nc(c3ccccc3)c(s2)c4nocn4	5.77		A1AR bioactivity dataset
CHEMBL1671933_1068957	Cc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc2nccs2	6.34		A1AR bioactivity dataset
CHEMBL3314917_1781642	CCCCCNc1ncc(C(=O)O)c2nc(nn12)c3occc3	4.98		A1AR bioactivity dataset
CHEMBL3752488_2057896	CC(C)Nc1nc(NC(=O)Cc2ccccc2)n3nc(nc3n1)c4occc4	5.15		A1AR bioactivity dataset
CHEMBL1671936_1068960	CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2nccs2	6.39		A1AR bioactivity dataset
CHEMBL2070893_1361047	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4cccnc4)CC3)n5nc(nc25)c6occc6)n1	5.88		A1AR bioactivity dataset
CHEMBL487766_516454	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccnc3	5.68		A1AR bioactivity dataset
CHEMBL408895_442001	CN1C2C(Nc3cnccc23)C(=O)N(C)C1=O	4.93		A1AR bioactivity dataset
CHEMBL1927428_1268384	CC(C)(C)OC(=O)NCCCNc1nc(N)n2nc(nc2n1)c3occc3	6.46		A1AR bioactivity dataset
CHEMBL1927427_1268383	CC(C)(C)OC(=O)NCC1CCC(CNc2nc(N)n3nc(nc3n2)c4occc4)CC1	5.41		A1AR bioactivity dataset
CHEMBL3754417_2057897	O=C(Cc1ccccc1)Nc2nc(NC3CCCCC3)nc4nc(nn24)c5occc5	6		A1AR bioactivity dataset
CHEMBL258901_427655	CN(C)c1nc(c2cocc2)c3sccc3n1	5.46		A1AR bioactivity dataset
CHEMBL1671924_1068948	Cc1cnc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)s1	5.96		A1AR bioactivity dataset
CHEMBL1080500_613045	O=C(Nc1ccc(c2ccncc2)c(n1)c3occn3)C4CC4	6.15		A1AR bioactivity dataset
CHEMBL1082006_613043	O=C(Nc1ccc(c2ccncc2)c(n1)c3nccs3)C4CC4	6.04		A1AR bioactivity dataset
CHEMBL3314918_1781643	CC(C)Nc1ncc(C(=O)O)c2nc(nn12)c3occc3	5.35		A1AR bioactivity dataset
CHEMBL1927442_1268398	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)Cc5ccc(Cl)cc5	6		A1AR bioactivity dataset
CHEMBL1927434_1268390	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)Cc5ccc(Br)cc5	6		A1AR bioactivity dataset
CHEMBL3753079_2057898	O=C(Cc1ccccc1)Nc2nc(NCc3ccccc3)nc4nc(nn24)c5occc5	6.17		A1AR bioactivity dataset
CHEMBL3355970_1820104	CCOC(=O)N1Cc2nc(nn2c3ccccc13)c4ccccc4	5.34		A1AR bioactivity dataset
CHEMBL2070889_1361043	Cc1ccc(CN2CCC(CC2)NC(=O)Nc3nc4nn(C)cc4c5nc(nn35)c6occc6)cc1	5.83		A1AR bioactivity dataset
CHEMBL272825_441469	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nccc4C)CC1	6.41		A1AR bioactivity dataset
CHEMBL3260725_1745676	COc1ccc(C2CCOCC2)c3oc(NC(=O)c4ccnc(c4)N5CCOCC5)nc13	5.06		A1AR bioactivity dataset
CHEMBL480444_473843	COC[C@H]1CCCN1c2cc(NC(=O)OC)nc(n2)n3nc(C)cc3C	6.02		A1AR bioactivity dataset
CHEMBL455849_496746	COC[C@H]1C[C@H](CN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C)OC	6.21		A1AR bioactivity dataset
CHEMBL455848_496745	COC[C@H]1C[C@@H](CN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C)OC	6.45		A1AR bioactivity dataset
CHEMBL3314920_1781645	OC(=O)c1cnc(NC2CC2)n3nc(nc13)c4occc4	5.96		A1AR bioactivity dataset
CHEMBL2180926_1441746	CCN(CCO)c1nc2nn(C)cc2c3nc(nn13)c4occc4	4.82		A1AR bioactivity dataset
CHEMBL595147_591882	Cc1oc(cc1)c2cc(nc(C)n2)C(=O)NCc3ccccn3	5.38		A1AR bioactivity dataset
CHEMBL146479_244153	Cc1cn2c(NC(=O)c3ccccc3)nc(nc2n1)c4ccccc4	6.46		A1AR bioactivity dataset
CHEMBL595864_591919	CN(C)c1nc(cc(n1)c2oc(C)cc2)C(=O)NCc3ccccn3	5.85		A1AR bioactivity dataset
CHEMBL429428_440059	CN(C)C[C@H]1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.05		A1AR bioactivity dataset
CHEMBL3314874_1781598	COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c4nc(nn24)c5occc5)cc1OC	6.42		A1AR bioactivity dataset
CHEMBL2180933_1441753	Cc1ccc(CNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	6.27		A1AR bioactivity dataset
CHEMBL404744_424867	Cc1oc(cc1)c2nc(NC(=O)COc3ccc(C)cc3)cc(n2)c4nccs4	5.68		A1AR bioactivity dataset
CHEMBL1172276_647415	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc12	6.4		A1AR bioactivity dataset
GIFT369	COc1ccn2c3C(=O)N(CC4CC4)C(=O)Nc3nc2c1	6.09636748391576		A1AR bioactivity dataset
CHEMBL2180916_1441736	CONc1nc2nn(C)cc2c3nc(nn13)c4occc4	5.56		A1AR bioactivity dataset
CHEMBL271202_441815	CN1CCN(CC(=O)Nc2cc(nc(n2)c3nccs3)n4nc(C)cc4C)CC1	5.7		A1AR bioactivity dataset
GIFT_206	O=C(Nc1nc(cc2ccccc12)c3ccccc3)c4ccccc4	5.90657831483776		A1AR bioactivity dataset
CHEMBL1927631_1268589	Nc1nc(O)nc2nc(nn12)c3occc3	5.51		A1AR bioactivity dataset
CHEMBL2180938_1441758	COc1ccc(CNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1OC	5.57		A1AR bioactivity dataset
CHEMBL3087714_1605194	Cc1ccc(NC(=O)Nc2ncnc3c2nc(c4occc4)n3C)cc1	6.12		A1AR bioactivity dataset
CHEMBL3739903_2054310	CCCn1c(nc2c(NCc3ccccc3)ncnc12)c4occc4	6.26		A1AR bioactivity dataset
CHEMBL522628_457922	COc1cccc(c1)N2C(=O)N(c3ccccc3OC)c4cnc(NC5CC5)nc24	5.9		A1AR bioactivity dataset
CHEMBL3355974_1820108	CCCOC(=O)N1Cc2nc(nn2c3cc(C)ccc13)c4ccccc4	6.25		A1AR bioactivity dataset
CHEMBL2180934_1441754	COc1ccc(CNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	6.36		A1AR bioactivity dataset
CHEMBL2180937_1441757	Cn1cc2c(nc(NCc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	5.91		A1AR bioactivity dataset
CHEMBL1650347_1062060	CCC(=O)Nc1nc(cc(n1)c2ccsc2)c3ccsc3	6.44		A1AR bioactivity dataset
CHEMBL1650152_1061659	CCC(=O)Nc1nc(cc(n1)c2ccc(SC)cc2)c3ccc(SC)cc3	6.3		A1AR bioactivity dataset
CHEMBL1650144_1061651	CCCC(=O)Nc1nc(cc(n1)c2ccc(C)cc2)c3ccc(C)cc3	5.43		A1AR bioactivity dataset
LUF5716	CC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	6.31605286924849		A1AR bioactivity dataset
CHEMBL3355968_1820102	CCC(=O)N1Cc2nc(nn2c3ccccc13)c4ccccc4	5.87		A1AR bioactivity dataset
LUF5673	CCCCN(CC)c1nc2c(NC3CCCC3)ncnc2n1C	6.1511952989482		A1AR bioactivity dataset
CHEMBL279898_26237	CCCN1C(=O)NC(=O)c2[nH]cnc12	4.37		A1AR bioactivity dataset
CHEMBL1770169_1142467	CC(=O)NCCn1cc(CCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n5nc(nc45)c6occc6)cc2)nn1	5.77		A1AR bioactivity dataset
CHEMBL217899_365916	CCc1nn(C2CCCC2)c3c1CCn4c(nnc34)c5cccs5	5.585		A1AR bioactivity dataset
CHEMBL2180925_1441745	Cn1cc2c(nc(N(Cc3ccccc3)Cc4ccccc4)n5nc(nc25)c6occc6)n1	6.15		A1AR bioactivity dataset
CHEMBL2180908_1441728	CN1CCN(CC1)c2nc3nn(C)cc3c4nc(nn24)c5occc5	4.82		A1AR bioactivity dataset
CHEMBL1082001_612973	Nc1n[nH]c2nc(c3occc3)c(cc12)c4ccncn4	6.45		A1AR bioactivity dataset
CHEMBL2180924_1441744	CN(Cc1ccccc1)c2nc3nn(C)cc3c4nc(nn24)c5occc5	6.25		A1AR bioactivity dataset
CHEMBL3753976_2059189	O=C(N(C(=O)c1occc1)c2nc(nc3cn(nc23)c4ccccc4)c5cccs5)c6occc6	6.16		A1AR bioactivity dataset
GIFT_85	COc1nc(cc2ccccc12)c3ccccn3	5.48148606012211		A1AR bioactivity dataset
GIFT_90	CSc1nc(cc2ccccc12)c3ccccn3	4.92081875395237		A1AR bioactivity dataset
CHEMBL2181144_1441966	Cn1cc2c(nc(Cl)n3nc(nc23)c4occc4)n1	5.18		A1AR bioactivity dataset
CHEMBL1082002_612974	o1cccc1c2nc3[nH]ncc3cc2c4ccncn4	6.32		A1AR bioactivity dataset
CHEMBL16305_17736	CC(=O)NC1=Nc2ccccc2N3C(=O)N(N=C13)c4ccccc4	5.7		A1AR bioactivity dataset
CHEMBL503_9495	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	4.81		A1AR bioactivity dataset
CHEMBL3314921_1781646	OC(=O)c1cnc(NC2CCCC2)n3nc(nc13)c4occc4	5.42		A1AR bioactivity dataset
CHEMBL3314922_1781647	OC(=O)c1cnc(NCC2CCCCC2)n3nc(nc13)c4occc4	5.425		A1AR bioactivity dataset
CHEMBL1927426_1268382	CC(C)(C)OC(=O)NCCNc1nc(N)n2nc(nc2n1)c3occc3	5.43		A1AR bioactivity dataset
CHEMBL576018_569705	CCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.41		A1AR bioactivity dataset
CHEMBL3314919_1781644	CCCCC(CC)CNc1ncc(C(=O)O)c2nc(nn12)c3occc3	5.75		A1AR bioactivity dataset
CHEMBL1672612_1070014	CC(=O)Nc1cnc(c2ccncc2)c(n1)c3occc3	6.34		A1AR bioactivity dataset
CHEMBL426390_373557	Clc1cccc(c1)C(=O)Nc2nc(cc(n2)c3ccccc3)c4ccccc4	6.43		A1AR bioactivity dataset
LUF5727	CC(C)(C)c1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccc3	5.86646109162978		A1AR bioactivity dataset
CHEMBL1081041_613183	O=C(Nc1ccc(c2ccncc2)c(n1)c3ccncc3)C4CC4	6.47		A1AR bioactivity dataset
CHEMBL3314916_1781641	CCNc1ncc(C(=O)O)c2nc(nn12)c3occc3	4.92		A1AR bioactivity dataset
CHEMBL38437_58594	Cc1ccc2Cc3sc(N)nc3c2c1	5.38		A1AR bioactivity dataset
GIFT_74	S=C(Nc1ccccc1)Nc2nc(cc3ccccc23)c4ccccn4	5.82681373158773		A1AR bioactivity dataset
CHEMBL3754704_2057895	CNc1nc(NC(=O)Cc2ccccc2)n3nc(nc3n1)c4occc4	5.05		A1AR bioactivity dataset
CHEMBL270761_441304	CN1CCN(CC(=O)Nc2cc(nc(n2)n3nc(C)cc3C)c4nccs4)CC1	5.77		A1AR bioactivity dataset
CHEMBL1927429_1268385	CC(C)(C)OC(=O)NCCCCCNc1nc(N)n2nc(nc2n1)c3occc3	6.02		A1AR bioactivity dataset
CHEMBL404740_424863	Cc1oc(cc1)c2nc(NC(=O)COc3ccc(F)cc3)cc(n2)c4nccs4	5.89		A1AR bioactivity dataset
CHEMBL515088_457726	COc1ccccc1CN2C(=O)N(c3cccc(OC(F)(F)F)c3)c4nc(NC5CC5)ncc24	5.29		A1AR bioactivity dataset
CHEMBL405696_442033	CN1C2C(Nc3cccnc23)C(=O)N(C)C1=O	6.42		A1AR bioactivity dataset
CHEMBL53795_82467	C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)C2CCCC[C@H]2C(=O)c3cccs3)n4cnc5c(NC6CCCC6)ncnc45	6.01		A1AR bioactivity dataset
CHEMBL608100_591690	Cc1cccnc1CNC(=O)c2cc(N)nc(c2)c3occc3	6.04		A1AR bioactivity dataset
CHEMBL502005_509935	O=C(NC1=Nc2ccccc2N3C(=O)N(N=C13)c4ccccc4)c5ccncc5	5.62		A1AR bioactivity dataset
CHEMBL115769_186191	COc1cc(N)[nH]c2nc(c3ccc(F)cc3)c(c4ccncc4)c12	6.29		A1AR bioactivity dataset
CHEMBL195140_326593	N#Cc1cccc(c1)c2nc(Nc3ccccn3)sc2n4cncn4	5.75		A1AR bioactivity dataset
CHEMBL2113094_1385345	N#Cc1cccc(c1)c2nc(Nc3cnccn3)sc2n4cncn4	5.68		A1AR bioactivity dataset
CHEMBL3741337_2054313	CCCn1c(nc2c(NCCc3ccccc3)ncnc12)c4occc4	5.61		A1AR bioactivity dataset
CHEMBL2181139_1441961	COc1ccc(CCNc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1OC	5.8		A1AR bioactivity dataset
CHEMBL395472_407649	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6occc6)CC2	6.22		A1AR bioactivity dataset
CHEMBL1316867_740751	O=C(Nc1nc2ccccc2s1)c3cc4ccccc4s3	5.21		A1AR bioactivity dataset
GIFT_91	CS(=O)(=O)c1nc(cc2ccccc12)c3ccccn3	5.74472749489669		A1AR bioactivity dataset
CHEMBL2070888_1361042	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)n5nc(nc25)c6occc6)n1	6.14		A1AR bioactivity dataset
CHEMBL2070887_1361041	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(F)cc4)CC3)n5nc(nc25)c6occc6)n1	5.98		A1AR bioactivity dataset
CHEMBL2180909_1441729	Cn1cc2c(nc(N3CCOCC3)n4nc(nc24)c5occc5)n1	5.62		A1AR bioactivity dataset
CHEMBL9514_5575	COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3cccs3	4.53		A1AR bioactivity dataset
CHEMBL3742158_2054316	CCCn1c(nc2c(NCCCc3ccccc3)ncnc12)c4occc4	6.42		A1AR bioactivity dataset
CHEMBL2391842_1565418	COc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(s2)C(=O)c4nc(N)nc(n4)N(C)C	4.98		A1AR bioactivity dataset
CHEMBL481817_473912	COC[C@H]1CCCN1c2cc(NC(=O)NC(C)C)nc(n2)n3nc(C)cc3C	5.89		A1AR bioactivity dataset
CHEMBL246675_407666	COCCOc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6ccccn6)CC2	5.87		A1AR bioactivity dataset
CHEMBL2070890_1361044	COc1ccc(CN2CCC(CC2)NC(=O)Nc3nc4nn(C)cc4c5nc(nn35)c6occc6)cc1	5.94		A1AR bioactivity dataset
CHEMBL406298_427425	Nc1nc(c2occc2)c3sccc3n1	6.32		A1AR bioactivity dataset
CHEMBL3355973_1820107	CCOC(=O)N1Cc2nc(nn2c3cc(C)ccc13)c4ccccc4	6.26		A1AR bioactivity dataset
CHEMBL3745825_2057014	Cc1sc2N=C(NC(=O)c2c1C)c3cocc3	5.71		A1AR bioactivity dataset
CHEMBL290778_58560	COc1cc2c(Cc3sc(N)nc23)c(OC)c1OC	4.77		A1AR bioactivity dataset
CHEMBL2180919_1441739	CN(C)c1nc2nn(C)cc2c3nc(nn13)c4occc4	5.32		A1AR bioactivity dataset
CHEMBL288169_58584	COc1ccc2c(Cc3sc(N)nc23)c1	4.3		A1AR bioactivity dataset
CHEMBL2180923_1441743	CN(C1CCCCC1)c2nc3nn(C)cc3c4nc(nn24)c5occc5	5.99		A1AR bioactivity dataset
CHEMBL2070892_1361046	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(cc4)[N+](=O)[O-])CC3)n5nc(nc25)c6occc6)n1	6.43		A1AR bioactivity dataset
CHEMBL3752432_2057912	Fc1ccc(CNc2nc(NCc3ccccc3)nc4nc(nn24)c5occc5)cc1	5.83		A1AR bioactivity dataset
CHEMBL3752753_2057910	CNc1nc(NCc2ccc(F)cc2)n3nc(nc3n1)c4occc4	5.51		A1AR bioactivity dataset
CHEMBL2180914_1441734	Cn1cc2c(nc(NCCCCCO)n3nc(nc23)c4occc4)n1	6.28		A1AR bioactivity dataset
CHEMBL2180913_1441733	Cn1cc2c(nc(NCCCCO)n3nc(nc23)c4occc4)n1	5.98		A1AR bioactivity dataset
CHEMBL2180910_1441730	CC(O)CNc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.43		A1AR bioactivity dataset
LUF5683	O=C(Nc1cccc(n1)c2ccccc2)c3ccccc3	5.58335949266172		A1AR bioactivity dataset
CHEMBL409230_440475	CC(C)O[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	5.64		A1AR bioactivity dataset
CHEMBL164281_276027	Cn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1	6.4		A1AR bioactivity dataset
CHEMBL349019_274974	Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n4nc(nc24)c5occc5)n1	6.41		A1AR bioactivity dataset
CHEMBL351211_274830	COc1ccccc1NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	6.35		A1AR bioactivity dataset
CHEMBL2151118_1421782	Cc1ccc(cc1)c2n[nH]c(NC(=O)COc3ccccc3)n2	5.19		A1AR bioactivity dataset
CHEMBL595843_591767	Nc1nc(nc(n1)c2occc2)C(=O)NCc3cccnc3	6.39		A1AR bioactivity dataset
CHEMBL2151261_1421927	Cc1cc(C)cc(OCC(=O)Nc2nc(n[nH]2)c3ccccc3)c1	5.8		A1AR bioactivity dataset
CHEMBL2071046_1361202	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCc4ccc(F)cc4)n5nc(nc25)c6occc6)n1	6.39		A1AR bioactivity dataset
CHEMBL2071047_1361203	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCc4ccc(Cl)cc4)n5nc(nc25)c6occc6)n1	6.21		A1AR bioactivity dataset
CHEMBL271606_440547	CN(C)[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.03		A1AR bioactivity dataset
CHEMBL523815_457997	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NCC5CC5)nc24	5.97		A1AR bioactivity dataset
CHEMBL3745803_2057012	CCc1cc2C(=O)NC(=Nc2s1)c3cocc3	4.25		A1AR bioactivity dataset
CHEMBL1161748_643287	Nc1nc2c(Cc3cc(ccc23)c4cccc(c4)c5cccs5)s1	4.74		A1AR bioactivity dataset
CHEMBL366204_318389	Nc1nc2c(Cc3cc(ccc23)c4ccccc4c5cccs5)s1	4.94		A1AR bioactivity dataset
CHEMBL2151129_1421793	Cc1ccc(cc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.89		A1AR bioactivity dataset
CHEMBL165910_275354	CCn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1	5.95		A1AR bioactivity dataset
CHEMBL593746_591673	COCc1cccc(CNC(=O)c2nc(N)nc(n2)c3occc3)n1	6.23		A1AR bioactivity dataset
CHEMBL475146_457659	COc1cccc(c1)N2C(=O)N(Cc3ccccc3OC)c4cnc(NC5CC5)nc24	6.4		A1AR bioactivity dataset
CHEMBL515877_457662	COc1cc(OC)cc(c1)N2C(=O)N(Cc3ccccc3OC)c4cnc(NC5CC5)nc24	5.33		A1AR bioactivity dataset
CHEMBL3087710_1605190	Cn1c(nc2c(NC(=O)C(c3ccccc3)c4ccccc4)ncnc12)c5occc5	5.52		A1AR bioactivity dataset
CHEMBL2180939_1441759	Cn1cc2c(nc(NCc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	4.76		A1AR bioactivity dataset
CHEMBL3087713_1605193	Cn1c(nc2c(NC(=O)Nc3ccccc3)ncnc12)c4occc4	6.31		A1AR bioactivity dataset
CHEMBL2180932_1441752	C[C@@H](Nc1nc2nn(C)cc2c3nc(nn13)c4occc4)c5ccccc5	6.03		A1AR bioactivity dataset
CHEMBL456455_495696	O=C(c1ccccc1)c2sc(NCCc3ccc4OCOc4c3)nc2c5occc5	5.46		A1AR bioactivity dataset
CHEMBL1080513_613052	O=C1NC(=O)c2cc(c3ccncn3)c(nc2N1)c4occc4	5.76		A1AR bioactivity dataset
CHEMBL2180927_1441747	Cn1cc2c(nc(N3CCCC3)n4nc(nc24)c5occc5)n1	6.48		A1AR bioactivity dataset
CHEMBL2180907_1441727	Cn1cc2c(nc(N3CCCCC3)n4nc(nc24)c5occc5)n1	5.67		A1AR bioactivity dataset
CHEMBL2181163_1441985	Cn1cc2c(nc(NC3CCCCCCC3)n4nc(nc24)c5occc5)n1	6.32		A1AR bioactivity dataset
CHEMBL2151252_1421918	C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.41		A1AR bioactivity dataset
CHEMBL603748_591905	CCn1ccnc1CNC(=O)c2cc(nc(N)n2)c3oc(C)cc3	6.42		A1AR bioactivity dataset
CHEMBL344724_238878	CC(C)(C)n1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	5.99		A1AR bioactivity dataset
CHEMBL595844_591768	Nc1nc(nc(n1)c2occc2)C(=O)NCc3ccncc3	6.23		A1AR bioactivity dataset
GIFT_16	CN1C(=O)Nc2nc([nH]c2C1=O)c3ccccn3	5.77728352885242		A1AR bioactivity dataset
CHEMBL2181147_1441969	CNc1nc2nn(C)cc2c3nc(nn13)c4occc4	5.71		A1AR bioactivity dataset
CHEMBL3314880_1781605	O=C(Nc1ccccc1)Nc2ncc(C(=O)NCCc3ccccc3)c4nc(nn24)c5occc5	6.44		A1AR bioactivity dataset
CHEMBL167753_276054	Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.37		A1AR bioactivity dataset
CHEMBL572765_275377	Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.16		A1AR bioactivity dataset
CHEMBL486131_516535	COc1cncc(c1)c2cc(NC(=O)CN3CCOCC3)nc(n2)n4nc(C)cc4C	6.03		A1AR bioactivity dataset
CHEMBL329791_149831	COc1ccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	5.96		A1AR bioactivity dataset
CHEMBL348925_275312	Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1	6.22		A1AR bioactivity dataset
CHEMBL3260728_1745679	CC1CN(CC(C)O1)c2nnc(N)nc2c3ccccc3	5		A1AR bioactivity dataset
CHEMBL2180918_1441738	Cn1cc2c(nc(NCCOc3ccccc3)n4nc(nc24)c5occc5)n1	6.19		A1AR bioactivity dataset
CHEMBL515218_496667	COCC[C@@H]1CCCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.33		A1AR bioactivity dataset
CHEMBL1927447_1268404	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)C(c5ccccc5)c6ccccc6	5.13		A1AR bioactivity dataset
CHEMBL409711_441817	CN1CCN(CC(=O)Nc2cc(nc(n2)c3ccccn3)n4nc(C)cc4C)CC1	5.36		A1AR bioactivity dataset
CHEMBL564224_565193	COc1ccccc1CC(=O)Nc2nc(N)nc(c3occc3)c2[N+](=O)[O-]	6.05		A1AR bioactivity dataset
CHEMBL2071049_1361205	COc1ccc(CNC(=O)N2CCC(CC2)NC(=O)Nc3nc4nn(C)cc4c5nc(nn35)c6occc6)cc1	6.2		A1AR bioactivity dataset
CHEMBL167915_275848	CCCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1	6.23		A1AR bioactivity dataset
CHEMBL164381_276127	CCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n4nc(nc24)c5occc5)n1	6.4		A1AR bioactivity dataset
CHEMBL490723_457793	COc1cccc(c1)N2C(=O)N(Cc3ccccc3)c4cnc(NC5CC5)nc24	6.25		A1AR bioactivity dataset
LUF_5455	Nc1nc(NCc2ccc(Cl)cc2)nc3nc(nn13)c4occc4	6.21467016498923		A1AR bioactivity dataset
CHEMBL475147_457661	COc1ccccc1CN2C(=O)N(c3ccccc3)c4nc(NC5CC5)ncc24	6.35		A1AR bioactivity dataset
CHEMBL2180915_1441735	Cn1cc2c(nc(NCCCCCCO)n3nc(nc23)c4occc4)n1	6.32		A1AR bioactivity dataset
CHEMBL35094_53865	CCCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(cc3)C(=O)O	5.93		A1AR bioactivity dataset
CHEMBL2151249_1421915	C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc2nc(n[nH]2)c3ccccc3	5.96		A1AR bioactivity dataset
CHEMBL2071051_1361207	CN1CCN(CC1)C(=O)N2CCC(CC2)NC(=O)Nc3nc4nn(C)cc4c5nc(nn35)c6occc6	5.95		A1AR bioactivity dataset
CHEMBL259111_427657	Nc1nc(c2nccs2)c3sccc3n1	6.17		A1AR bioactivity dataset
CHEMBL97624_156008	Cc1ccc2c(NC3CCCCC3)cc(nc2n1)c4ccccc4	6.35		A1AR bioactivity dataset
CHEMBL264433_428333	O=C(c1cccs1)c2nc(NCc3ccccc3)nc4ccsc24	5.76		A1AR bioactivity dataset
CHEMBL406807_433066	COc1nc2ccccc2n3nc(nc13)c4occc4	6.48		A1AR bioactivity dataset
CHEMBL595146_591881	Cc1oc(cc1)c2cc(ncn2)C(=O)NCc3ccccn3	5.59		A1AR bioactivity dataset
CHEMBL3087709_1605189	Cn1c(nc2c(NC(=O)c3ccc(cc3)c4ccccc4)ncnc12)c5occc5	6.19		A1AR bioactivity dataset
CHEMBL270467_440098	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	6.07		A1AR bioactivity dataset
CHEMBL458232_496668	COC[C@@H]1CCC(C)N1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	5.79		A1AR bioactivity dataset
CHEMBL3088176_1605661	Cc1csc(n1)C(C)(O)c2nnc(NC(=O)Cc3c(F)cccc3F)s2	4.68		A1AR bioactivity dataset
CHEMBL354161_276224	Cn1cc2c(nc(NC(=O)Nc3ccc(cc3)[N+](=O)[O-])n4nc(nc24)c5occc5)n1	5.95		A1AR bioactivity dataset
CHEMBL271786_439973	COC1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	5.92		A1AR bioactivity dataset
CHEMBL406921_439975	Cc1oc(cc1)c2nc(NC(=O)CN3CCCOCC3)cc(n2)n4nc(C)cc4C	6.2		A1AR bioactivity dataset
CHEMBL164992_276092	COc1cccc(NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)c1	6.3		A1AR bioactivity dataset
CHEMBL557624_563405	Nc1nc(NC(=O)c2ccccc2)c(c(n1)c3occc3)[N+](=O)[O-]	5.69		A1AR bioactivity dataset
CHEMBL2180930_1441750	Cn1cc2c(nc(NCc3ccccc3)n4nc(nc24)c5occc5)n1	6.19		A1AR bioactivity dataset
CHEMBL429761_440433	CN(C)C[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.26		A1AR bioactivity dataset
CHEMBL1927632_1268590	Nc1nc(N)n2nc(nc2n1)c3occc3	5.85		A1AR bioactivity dataset
CHEMBL271377_441912	CN1CCN(CC(=O)Nc2cc(nc(n2)c3nccs3)n4cccn4)CC1	6.07		A1AR bioactivity dataset
CHEMBL3087712_1605192	Cc1ccc(COc2ccc(CC(=O)Nc3ncnc4c3nc(c5occc5)n4C)cc2)cc1	6.04		A1AR bioactivity dataset
CHEMBL2180921_1441741	CCN(CC)c1nc2nn(C)cc2c3nc(nn13)c4occc4	5.84		A1AR bioactivity dataset
CHEMBL272669_441395	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)c4nccs4)CC1	6.14		A1AR bioactivity dataset
CHEMBL452203_495692	Fc1ccccc1CN2CCC(CC2)Nc3nc(c4occc4)c(s3)C(=O)c5ccccc5	5.43		A1AR bioactivity dataset
CHEMBL258960_427466	Nc1nc(c2cncs2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.08		A1AR bioactivity dataset
CHEMBL2070883_1361037	Cn1cc2c(nc(NC(=O)NC3CCN(CC=C)CC3)n4nc(nc24)c5occc5)n1	5.47		A1AR bioactivity dataset
CHEMBL2070884_1361038	Cn1cc2c(nc(NC(=O)NC3CCN(CC#C)CC3)n4nc(nc24)c5occc5)n1	6.1		A1AR bioactivity dataset
CHEMBL1935766_1273248	COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)nc3c5nc(nn25)c6occc6)cc1	6.12		A1AR bioactivity dataset
CHEMBL2070894_1361048	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccncc4)CC3)n5nc(nc25)c6occc6)n1	5.93		A1AR bioactivity dataset
CHEMBL472951_457725	COc1ccccc1CN2C(=O)N(c3cccc(C)c3)c4nc(NC5CC5)ncc24	5.73		A1AR bioactivity dataset
CHEMBL409112_441473	CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4cccn4)CC1	6.07		A1AR bioactivity dataset
CHEMBL261176_440012	Cc1oc(cc1)c2nc(NC(=O)CN3CCOCC3)cc(n2)n4nc(C)cc4C	6.3		A1AR bioactivity dataset
CHEMBL2180931_1441751	C[C@H](Nc1nc2nn(C)cc2c3nc(nn13)c4occc4)c5ccccc5	6.47		A1AR bioactivity dataset
CHEMBL344501_238512	Cn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	6.46		A1AR bioactivity dataset
CHEMBL165224_274949	Cn1cc2c(nc(NC(=O)Nc3ccc4OCOc4c3)n5nc(nc25)c6occc6)n1	5.99		A1AR bioactivity dataset
CHEMBL2070885_1361039	Cn1cc2c(nc(NC(=O)NC3CCN(CC4CCCCC4)CC3)n5nc(nc25)c6occc6)n1	5.81		A1AR bioactivity dataset
CHEMBL145734_239157	COc1ccc(NC(=O)Nc2nc3nn(CCc4cccc5ccccc45)cc3c6nc(nn26)c7occc7)cc1	5.61		A1AR bioactivity dataset
CHEMBL409229_440472	CCN[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.43		A1AR bioactivity dataset
CHEMBL251854_422451	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4noc(n4)c5ccccc5)c3	5.46		A1AR bioactivity dataset
LUF5688	O=C(Nc1cc(cc(n1)c2ccccc2)c3ccccc3)c4ccccc4	6.18243463044022		A1AR bioactivity dataset
CHEMBL593749_591888	CC(C)c1nc(cc(n1)c2oc(C)cc2)C(=O)NCc3ccccn3	5.96		A1AR bioactivity dataset
CHEMBL409879_427640	Nc1nc(c2occc2)c3ncn(C(=O)Nc4ccccc4)c3n1	5.31		A1AR bioactivity dataset
CHEMBL259430_433030	C(Oc1nc2ccccc2n3nc(nc13)c4occc4)c5cocc5	6.27		A1AR bioactivity dataset
CHEMBL2347374_1529202	CCOc1cccc2C=C(C(=O)NCc3ccccn3)C(=N)Oc12	6.4		A1AR bioactivity dataset
CHEMBL2181146_1441968	CCOc1nc2nn(C)cc2c3nc(nn13)c4occc4	5.11		A1AR bioactivity dataset
CHEMBL3222049_1728465	Nc1nc(nc2sc(CNC3CC3)cc12)c4occc4	5.72		A1AR bioactivity dataset
CHEMBL3222050_1728466	Nc1nc(nc2sc(CNC3CCCCC3)cc12)c4occc4	5.61		A1AR bioactivity dataset
CHEMBL540156_554673	Nc1nc(NC(=O)c2ccncc2)c(c(n1)c3occc3)[N+](=O)[O-]	5.7		A1AR bioactivity dataset
CHEMBL2164818_1428249	CC(=O)Nc1ccc2nc3C(=O)N(CC=C)C(=O)Nc3nc2c1	5.5		A1AR bioactivity dataset
CHEMBL551177_565192	Nc1nc(NC(=O)c2cccnc2)c(c(n1)c3occc3)[N+](=O)[O-]	5.45		A1AR bioactivity dataset
CHEMBL255649_424860	Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3)cc(n2)c4nccs4	5.96		A1AR bioactivity dataset
CHEMBL2151256_1421922	Cc1cccc(OCC(=O)Nc2nc(n[nH]2)c3ccccc3)c1	5.64		A1AR bioactivity dataset
CHEMBL409459_440013	CN(C)CC1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	6.42		A1AR bioactivity dataset
CHEMBL3087711_1605191	Cn1c(nc2c(NC(=O)Cc3ccc(OCc4ccccc4)cc3)ncnc12)c5occc5	6.36		A1AR bioactivity dataset
CHEMBL3314873_1781597	CNC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n3nc(nc13)c4occc4	6.37		A1AR bioactivity dataset
CHEMBL272679_439974	CN1CCC(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1	5.99		A1AR bioactivity dataset
CHEMBL1834624_1178670	Cn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5ccc(cc5)C(F)(F)F)n1	4.89		A1AR bioactivity dataset
CHEMBL270314_440405	CN(C)[C@H]1CCN(CCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.2		A1AR bioactivity dataset
CHEMBL1927436_1268392	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)Cc5ccccc5	5.46		A1AR bioactivity dataset
CHEMBL1760901_1138178	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)N3CCC(CC3)S(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	6.16		A1AR bioactivity dataset
CHEMBL1935758_1273240	COc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c5nc(nn25)c6occc6)cc1	6.28		A1AR bioactivity dataset
CHEMBL427887_422456	CCCN1C(=O)Nc2nc([nH]c2C1=O)c3cnn(Cc4noc(n4)c5ccc(cc5)C(F)(F)F)c3	5.85		A1AR bioactivity dataset
CHEMBL2071038_1361193	CCOC(=O)CN1CCC(CC1)NC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	6.46		A1AR bioactivity dataset
CHEMBL3314905_1781630	CCCC(=C)C1=CC=C(CC2CCCCCCC2)C3C=C(C=C13)C4=CC=CC4	6.75		A1AR bioactivity dataset
LUF5980	CC(C)c1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	9.21467016498923		A1AR bioactivity dataset
CHEMBL200636_331823	c1ccc2nc(cnc2c1)c3nc4ccccc4[nH]3	7.3		A1AR bioactivity dataset
CHEMBL204780_346423	CC(C)c1nc2[nH]c(nc(c3ccccc3)c2n1)c4ccccc4	9.09		A1AR bioactivity dataset
CHEMBL406049_427488	CC(C)(C)c1nc(c2nccs2)c3sccc3n1	6.62		A1AR bioactivity dataset
CHEMBL407307_427541	CC(C)c1nc(c2nccs2)c3sccc3n1	6.68		A1AR bioactivity dataset
LUF5816	C1CCC(C1)c2nc3c(cc(nc3[nH]2)c4ccccc4)c5ccccc5	9.20760831050175		A1AR bioactivity dataset
LUF5981	C1CCC(CC1)c2nc3c(cc(nc3[nH]2)c4ccccc4)c5ccccc5	9.04095860767891		A1AR bioactivity dataset
LUF5982	Cc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	7.8569851997459		A1AR bioactivity dataset
CHEMBL198461_331844	CCc1nc2c3[nH]c(CC)nc3c4[nH]c(CC)nc4c2[nH]1	7.34		A1AR bioactivity dataset
LUF5974	CCc1nc2c(C)cc(C)nc2[nH]1	6.99567862621736		A1AR bioactivity dataset
LUF5979	CCc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	8.61798295742513		A1AR bioactivity dataset
LUF5972	CCCc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	8.61083391563547		A1AR bioactivity dataset
LUF5978	CC(C)Cc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	9.25963731050576		A1AR bioactivity dataset
LUF5956	CC(C)c1nc2c(nc(nc2[nH]1)c3ccccc3)c4ccccc4	9.08618614761628		A1AR bioactivity dataset
LUF5983	CCC(CC)c1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	9.06048074738138		A1AR bioactivity dataset
LUF5964	CCCc1nc2c(nc(nc2[nH]1)c3ccccc3)c4ccccc4	8.3585258894959		A1AR bioactivity dataset
LUF5984	CC(C)(C)c1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	8.26121944151563		A1AR bioactivity dataset
CHEMBL1090575_623028	S=C1Sc2c(ncn3nc(nc23)c4occc4)N1c5ccccc5	7.32		A1AR bioactivity dataset
LUF5963	c1ccc(cc1)c2nc(c3ccccc3)c4nc([nH]c4n2)c5ccccc5	7.67985371388895		A1AR bioactivity dataset
CHEMBL1672620_1070022	O=C(Nc1cnc(c2ccncc2)c(n1)c3ccccn3)C4CC4	6.51		A1AR bioactivity dataset
CHEMBL3754656_2059095	Nc1nc(nc2cn(nc12)c3ccccc3)c4cccs4	7.28		A1AR bioactivity dataset
CHEMBL3797284_2083673	Nc1nc(nc2cn(nc12)c3ccccc3)c4occc4	6.69		A1AR bioactivity dataset
LUF6084	Cc1oc(cc1)c2cc(nc(N)c2C#N)c3occc3	6.98296666070122		A1AR bioactivity dataset
CHEMBL597580_603672	CN1C(=O)N(CC2CCCCC2)c3nc([nH]c3C1=O)c4cccs4	6.66		A1AR bioactivity dataset
CHEMBL3087715_1605195	CCn1c(nc2c(N)ncnc12)c3occc3	7.62		A1AR bioactivity dataset
CHEMBL592435_597839	OC1CCC(CC1)Nc2nc(nc3[nH]ccc23)c4ccccc4	9		A1AR bioactivity dataset
LUF6150	c1ccc(cc1)c2cc(c3ccccc3)c4cn[nH]c4n2	6.73754891026957		A1AR bioactivity dataset
CHEMBL7608_2342	Oc1c(nnc2nc3ccccc3n12)c4occc4	7.6		A1AR bioactivity dataset
CHEMBL510134_472367	CNc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1	7.4		A1AR bioactivity dataset
LUF6052	Nc1nc(cc(c2ccccc2)c1C#N)c3occc3	7.54821356447571		A1AR bioactivity dataset
CHEMBL476308_489244	Nc1nc(cc(c2ccccc2)c1C#N)c3cccs3	7.92		A1AR bioactivity dataset
LUF5959	Clc1ccc(cc1)c2nc(nc3[nH]c(nc23)C4CCCCC4)c5ccccc5	7.60380065290426		A1AR bioactivity dataset
CHEMBL3314890_1781615	CCOC(=O)c1cnc(NC(C)C)n2nc(nc12)c3occc3	7.4		A1AR bioactivity dataset
LUF5968	Clc1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2	7.5654310959658		A1AR bioactivity dataset
CHEMBL378959_346693	c1ccc(cc1)c2nc(c3ccccc3)c4[nH]c(nc4n2)c5ccccc5	7.68		A1AR bioactivity dataset
CHEMBL513320_489029	Nc1nc(cc(c2ccc3OCOc3c2)c1C#N)c4occc4	7.96		A1AR bioactivity dataset
CHEMBL373827_368931	CSc1nc(N)nc(n1)c2cccc(c2)c3ccc4[nH]ccc4c3	6.66		A1AR bioactivity dataset
LUF6128	FC(F)(F)c1cccc(c1)c2nc(nc3[nH]c(nc23)C4CCCC4)c5ccccc5	8.35163998901907		A1AR bioactivity dataset
CHEMBL399529_418970	Nc1cc(nc(n1)c2occc2)n3cccn3	7.25		A1AR bioactivity dataset
CHEMBL512812_472438	Nc1nc(c2occc2)c3nnn(Cc4ccc5[nH]ncc5c4)c3n1	6.72		A1AR bioactivity dataset
CHEMBL207529_346317	C1CCC(CC1)c2nc3[nH]c(nc(c4ccccc4)c3n2)c5ccccc5	9.14		A1AR bioactivity dataset
CHEMBL207824_346460	C1CCC(C1)c2nc3[nH]c(nc(c4ccccc4)c3n2)c5ccccc5	9.54		A1AR bioactivity dataset
LUF6835	N#Cc1c(SCc2ncc[nH]2)nc(cc1c3ccccc3)c4ccccc4	7.08618614761628		A1AR bioactivity dataset
CHEMBL2312725_1511774	Nc1nc2ccccc2c3cc(nn13)c4occc4	7.46		A1AR bioactivity dataset
GIFT_46	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3cccs3	7.30980391997149		A1AR bioactivity dataset
CHEMBL1080512_613051	o1cccc1c2nc3[nH]ccc3cc2c4ccncn4	6.6		A1AR bioactivity dataset
CHEMBL1080497_612976	O=C1NNc2nc(c3occc3)c(cc12)c4ccncn4	7.09		A1AR bioactivity dataset
CHEMBL225972_378539	N(c1cncnc1)c2ncc(c3ccncn3)c(n2)c4occc4	7.35		A1AR bioactivity dataset
CHEMBL1076563_612971	O=C1Nc2cc(c3ccncn3)c(nc2N1)c4occc4	6.5		A1AR bioactivity dataset
LUF5977	c1ccc(cc1)c2nc(c3cccs3)c4nc[nH]c4n2	8.57839607313017		A1AR bioactivity dataset
LUF6158	o1cccc1c2cc(c3ccccc3)c4cn[nH]c4n2	6.87942606879415		A1AR bioactivity dataset
LUF5970	o1cccc1c2nc(c3ccccc3)c4nc[nH]c4n2	7.70774392864352		A1AR bioactivity dataset
LUF5665	o1cccc1c2nc3c(nc(nc3[nH]2)c4ccccc4)c5ccccc5	8.28567024025477		A1AR bioactivity dataset
CHEMBL468256_472437	Nc1nc(c2occc2)c3nnn(Cc4ccc5[nH]ccc5c4)c3n1	7.57		A1AR bioactivity dataset
CHEMBL1093271_622935	CCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4	10.02		A1AR bioactivity dataset
CHEMBL1650384_1062101	CC(=O)Nc1cc(nc(n1)c2occc2)c3occc3	7.39		A1AR bioactivity dataset
CHEMBL506250_489248	Nc1nc(cc(c2occc2)c1C#N)c3occc3	7.92		A1AR bioactivity dataset
CHEMBL476311_489243	Nc1nc(cc(c2cccs2)c1C#N)c3occc3	7.55		A1AR bioactivity dataset
CHEMBL455264_489242	Nc1nc(cc(c2cccs2)c1C#N)c3cccs3	7.37		A1AR bioactivity dataset
LUF6054	Nc1nc(cc(c2occc2)c1C#N)c3cccs3	7.53610701101409		A1AR bioactivity dataset
CHEMBL1092271_623027	C=CCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4	7.72		A1AR bioactivity dataset
CHEMBL1093270_622934	CCCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4	6.64		A1AR bioactivity dataset
LUF6097	Nc1nc(cc(c2ccc(O)cc2)c1C#N)c3occc3	7.26921772433361		A1AR bioactivity dataset
CHEMBL1935743_1273225	Cn1cc2nc(N)n3nc(nc3c2c1)c4occc4	7		A1AR bioactivity dataset
GIFT_114	O=C(Cc1nc(cc2ccccc12)c3ccccn3)c4ccccc4	6.61978875828839		A1AR bioactivity dataset
CHEMBL3087716_1605196	Cn1c(nc2c(N)ncnc12)c3occc3	7.21		A1AR bioactivity dataset
CHEMBL1092270_623026	CCCCN1C(=S)Sc2c1ncn3nc(nc23)c4occc4	6.83		A1AR bioactivity dataset
LUF5973	Oc1nc2c(cc(nc2[nH]1)c3ccccc3)c4ccccc4	8.06449273417529		A1AR bioactivity dataset
CHEMBL276738_18353	Nc1nc2n[nH]cc2c3nc(nn13)c4occc4	6.85		A1AR bioactivity dataset
CHEMBL1672614_1070016	CC(C)C(=O)Nc1cnc(c2ccncc2)c(n1)c3occc3	7.75		A1AR bioactivity dataset
CHEMBL1672615_1070017	O=C(Nc1cnc(c2ccncc2)c(n1)c3occc3)C4CCC4	7.77		A1AR bioactivity dataset
CHEMBL1672611_1070013	O=C(Nc1cnc(c2ccncc2)c(n1)c3occc3)C4CC4	7.26		A1AR bioactivity dataset
CHEMBL1672616_1070018	O=C(Nc1cnc(c2ccncc2)c(n1)c3occc3)C4CCCC4	7.57		A1AR bioactivity dataset
LUF5957	C1CCC(CC1)c2nc3c(nc(nc3[nH]2)c4ccccc4)c5ccccc5	9.13667713987954		A1AR bioactivity dataset
CHEMBL1171165_647672	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12	8.05		A1AR bioactivity dataset
CHEMBL1760895_1138172	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](CC3)NC(=O)c4cccc(c4)C(F)(F)F)sc12	8.16		A1AR bioactivity dataset
CHEMBL3763434_2068973	Nc1nc(C(=O)NCc2cccc3NCCOc23)c4cccc(F)c4n1	6.87		A1AR bioactivity dataset
CHEMBL3764697_2068965	Cc1ccccc1CNC(=O)c2nc(N)nc3c(F)cccc23	6.94		A1AR bioactivity dataset
CHEMBL461432_470917	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3cccc(Cl)c3	8.24		A1AR bioactivity dataset
CHEMBL7909_2384	CN1C2=NN=C(C(=O)N2c3ccccc13)c4ccccc4	7.21		A1AR bioactivity dataset
CHEMBL112756_182056	O=C1N2C(=NN=C1c3ccccc3)N(c4ccccc4)c5ccccc25	7.08		A1AR bioactivity dataset
CHEMBL3763215_2068725	Cc1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)c1	6.95		A1AR bioactivity dataset
CHEMBL1172269_647563	COc1ccc(N(CC(F)(F)F)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7.38		A1AR bioactivity dataset
CHEMBL211183_351350	Nc1cccc2N3C(=O)N(N=C3C(=Nc12)NC(=O)c4ccccc4)c5ccccc5	7.01		A1AR bioactivity dataset
LUF_5414	Clc1ccc(cc1)C(=O)Nc2nc(ns2)c3ccccc3	7.51427857351842		A1AR bioactivity dataset
CHEMBL235512_402814	Cc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4N=C3NC(=O)c5cccc(Cl)c5	6.59		A1AR bioactivity dataset
LUF_5415	Ic1ccc(cc1)C(=O)Nc2nc(ns2)c3ccccc3	7.39147396642281		A1AR bioactivity dataset
CHEMBL1171526_647518	COCCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12	6.96		A1AR bioactivity dataset
CHEMBL1170130_647464	CCN(C(=O)C)c1ccc(Cl)c2nc(NC(=O)c3ccc(F)cc3)sc12	7.52		A1AR bioactivity dataset
CHEMBL326752_182793	O=C1N2C(=NN=C1c3ccccc3)N(Cc4ccccc4)c5ccccc25	6.52		A1AR bioactivity dataset
CHEMBL1171718_647609	COc1ccc(N(CC(C)C)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7.43		A1AR bioactivity dataset
CHEMBL1171897_647610	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12	7.18		A1AR bioactivity dataset
CHEMBL1171898_647611	COc1ccc(N(C)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7.18		A1AR bioactivity dataset
CHEMBL1171525_647517	COC(=O)CN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12	7.64		A1AR bioactivity dataset
CHEMBL236958_402797	NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccccc4	7.36		A1AR bioactivity dataset
CHEMBL1760898_1138175	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](CC3)NC(=O)c4cccc(c4)C(F)(F)F)sc12	7.7		A1AR bioactivity dataset
CHEMBL3765449_2068970	Nc1nc(C(=O)NCc2cccc3ccccc23)c4cccc(F)c4n1	7.05		A1AR bioactivity dataset
LUF7314	Nc1nc(SCCOc2cccc(Cl)c2)nc(n1)c3ccccc3	7.31695296176115		A1AR bioactivity dataset
CHEMBL609603_591689	Nc1nc(nc(n1)c2occc2)C(=O)NCc3ccccc3Cl	7.39		A1AR bioactivity dataset
LUF6445	Cc1cc2NC3=NC(=CC(=O)N3c2cc1C)c4ccccc4	9.22914798835785		A1AR bioactivity dataset
LUF7313	Nc1nc(SCCOc2ccc(Cl)cc2)nc(n1)c3ccccc3	7.30364361126667		A1AR bioactivity dataset
CHEMBL2419149_1577927	Brc1ccc(\C=N\C2=C(SC(=S)N2c3ccccc3)C#N)cc1	6.73		A1AR bioactivity dataset
CHEMBL3763969_2068988	Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)N4CCCc5ccccc45)c6cccc(F)c6n1	6.8		A1AR bioactivity dataset
LUF7372	Nc1nc(SCCC(=O)c2ccc(Cl)cc2)nc(n1)c3ccccc3	7.27572413039921		A1AR bioactivity dataset
LUF7417	Nc1nc(SCCC(=O)c2ccc(F)cc2)nc(n1)c3ccccc3	7.24795155218056		A1AR bioactivity dataset
LUF7418	Nc1nc(SCCC(=O)c2cccc(Br)c2)nc(n1)c3ccccc3	7.10568393731556		A1AR bioactivity dataset
LUF7375	Nc1nc(SCCC(=O)c2cccc(Cl)c2)nc(n1)c3ccccc3	7.67778070526608		A1AR bioactivity dataset
CHEMBL3765164_2068977	Nc1nc(C(=O)NCc2cccc3CNC(=O)c23)c4cccc(F)c4n1	8.27		A1AR bioactivity dataset
CHEMBL521742_457794	COc1cccc(c1)N2C(=O)N(Cc3ccccc3F)c4cnc(NC5CC5)nc24	6.7		A1AR bioactivity dataset
CHEMBL489126_457857	COc1cccc(c1)N2C(=O)N(Cc3c(F)cccc3F)c4cnc(NC5CC5)nc24	6.63		A1AR bioactivity dataset
CHEMBL209927_351263	O=C(NC1=Nc2ccccc2N3C(=O)N(N=C13)c4ccccc4)C(c5ccccc5)c6ccccc6	7.73		A1AR bioactivity dataset
LUF6032	Clc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(C#N)c(n2)c4ccccc4	7.03479829897409		A1AR bioactivity dataset
CHEMBL508203_509160	O=C(NCc1ccccc1)NC2=Nc3ccccc3N4C(=O)N(N=C24)c5ccccc5	7.91		A1AR bioactivity dataset
CHEMBL1760889_1138166	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](C3)NC(=O)c4cccc(c4)C(F)(F)F)sc12	7.51		A1AR bioactivity dataset
CHEMBL1760888_1138165	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](C3)NC(=O)c4cccc(c4)C(F)(F)F)sc12	7.22		A1AR bioactivity dataset
LUF6028	NC1=NC(NC(=C1C#N)c2ccccc2)c3ccccc3	7.17069622716897		A1AR bioactivity dataset
CHEMBL116827_197244	COc1ccc(cc1)N2N=C3N(C2=O)c4cccc(N)c4N=C3N	6.73		A1AR bioactivity dataset
LUF6393	CC1=CC(=O)N2C(=N1)Nc3ccccc23	8.20971483596676		A1AR bioactivity dataset
CHEMBL2419143_1577921	CCN1C(=S)SC(=C1\N=C\c2ccc(Cl)cc2)C#N	7.7		A1AR bioactivity dataset
LUF6447	CCCC1=CC(=O)N2C(=N1)Nc3ccccc23	8.89279003035213		A1AR bioactivity dataset
LUF6443	CC(C)C1=CC(=O)N2C(=N1)Nc3cc(C)c(C)cc23	8.80134291304558		A1AR bioactivity dataset
CHEMBL2419150_1577928	Brc1ccc(\C=N\C2=C(SC(=S)N2CCc3ccccc3)C#N)cc1	9.6		A1AR bioactivity dataset
LUF6008	Nc1nc(cc(c2cccc(F)c2)c1C#N)c3ccc4OCOc4c3	7.17392519729917		A1AR bioactivity dataset
CHEMBL3317566_1782203	Nc1nc(Cc2ccccc2Cl)nc3cn(nc13)c4ccccc4	6.81		A1AR bioactivity dataset
CHEMBL3317565_1782202	Nc1nc(Cc2ccccc2F)nc3cn(nc13)c4ccccc4	7.46		A1AR bioactivity dataset
CHEMBL2435536_1584676	O=C(C(=O)c1cn(Cc2ccccc2)c3ccccc13)c4ccccc4	6.79		A1AR bioactivity dataset
CHEMBL121793_197726	CC(=O)Oc1ccc(cc1)N2N=C3N(C2=O)c4ccccc4NC3=O	6.5		A1AR bioactivity dataset
CHEMBL16416_17528	COc1ccc(cc1)N2N=C3N(C2=O)c4ccccc4N=C3N	7.16		A1AR bioactivity dataset
CHEMBL594000_591710	Cc1cccc(CNC(=O)c2nc(N)nc(n2)c3occc3)c1	6.99		A1AR bioactivity dataset
CHEMBL1544_433015	N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O	6.62		A1AR bioactivity dataset
CHEMBL3765062_2068976	Nc1nc(C(=O)NCc2cccc3cc[nH]c23)c4cccc(F)c4n1	7.27		A1AR bioactivity dataset
LUF7396	Cc1ccc2C(CCc2c1)Sc3nc(N)nc(n3)c4ccc(Cl)cc4	7.14874165128092		A1AR bioactivity dataset
LUF6446	O=C1C=C(N=C2Nc3ccccc3N12)c4ccccc4	9.88605664769316		A1AR bioactivity dataset
CHEMBL1671934_1068958	CC(C)(C)CC(=O)Nc1ccc(cc1Cl)C(=O)Nc2nccs2	6.68		A1AR bioactivity dataset
CHEMBL3764397_2068974	Nc1nc(C(=O)NCc2cccc3[nH]cnc23)c4cccc(F)c4n1	6.55		A1AR bioactivity dataset
CHEMBL1172268_647562	COc1ccc(N(C(F)F)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7.52		A1AR bioactivity dataset
CHEMBL16488_17773	O=C(NC1=Nc2ccccc2N3C(=O)N(N=C13)c4ccccc4)c5ccccc5	7.06		A1AR bioactivity dataset
CHEMBL398787_402818	O=C(N(C(=O)c1ccccc1)C2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5)c6ccccc6	6.93		A1AR bioactivity dataset
CHEMBL3764687_2068975	CCn1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12	7.62		A1AR bioactivity dataset
CHEMBL371834_320840	Clc1ccc(cc1)C2=NN3N(C2=O)c4cc(Cl)ccc4NC3=O	6.96		A1AR bioactivity dataset
CHEMBL235718_402819	O=C(NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccccc4)Nc5ccccc5	7.04		A1AR bioactivity dataset
CHEMBL235075_402803	COc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4N=C3N	7.05		A1AR bioactivity dataset
CHEMBL394063_402802	Cc1ccc(cc1)C2=NN3N(C2=O)c4ccccc4N=C3N	7.34		A1AR bioactivity dataset
CHEMBL235076_402807	NC1=Nc2ccc(Cl)cc2N3N1N=C(C3=O)c4ccc(Cl)cc4	6.97		A1AR bioactivity dataset
CHEMBL235295_402810	COc1ccc(cc1)C(=O)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccccc5	7		A1AR bioactivity dataset
CHEMBL394064_402805	NC1=Nc2ccc(Cl)cc2N3N1N=C(C3=O)c4ccccc4	7.1		A1AR bioactivity dataset
CHEMBL397821_402799	NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccc(Cl)cc4	6.98		A1AR bioactivity dataset
CHEMBL235071_402798	NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccc(F)cc4	7.19		A1AR bioactivity dataset
CHEMBL392136_402808	Cc1ccc(cc1)C2=NN3N(C2=O)c4cc(Cl)ccc4N=C3N	7.72		A1AR bioactivity dataset
CHEMBL400812_402813	COc1ccc(cc1)C(=O)NC2=Nc3ccccc3N4N2N=C(C4=O)c5ccc(C)cc5	7.09		A1AR bioactivity dataset
CHEMBL235294_402809	O=C(NC1=Nc2ccccc2N3N1N=C(C3=O)c4ccccc4)c5ccccc5	6.69		A1AR bioactivity dataset
LUF7299	Nc1nc(SCCOc2ccccc2Cl)nc(n1)c3ccccc3	7.19997064075586		A1AR bioactivity dataset
CHEMBL487554_516844	COC1CN(C1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C	7.47		A1AR bioactivity dataset
CHEMBL480443_473840	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3nccs3	6.82		A1AR bioactivity dataset
CHEMBL520036_516776	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCCOCC4	6.55		A1AR bioactivity dataset
CHEMBL486140_516613	CCC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(OC)c3	7.16		A1AR bioactivity dataset
CHEMBL510696_496794	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3cccs3	6.69		A1AR bioactivity dataset
CHEMBL487765_516453	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3ccccc3	6.54		A1AR bioactivity dataset
CHEMBL520229_516690	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCOCC4	6.89		A1AR bioactivity dataset
CHEMBL446738_473841	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3ccccn3	6.9		A1AR bioactivity dataset
CHEMBL521082_473842	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3ccccn3	7.16		A1AR bioactivity dataset
CHEMBL486162_516777	CN1CCN(CC1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C	6.92		A1AR bioactivity dataset
CHEMBL487569_516531	COc1cc(OC)cc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	7.66		A1AR bioactivity dataset
CHEMBL519383_516534	COCCOc1cncc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.96		A1AR bioactivity dataset
CHEMBL486950_516456	COc1cccc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	7.19		A1AR bioactivity dataset
CHEMBL521029_516617	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(c3)N4CCOCC4	6.66		A1AR bioactivity dataset
CHEMBL486745_516457	COc1cccc(c1F)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.96		A1AR bioactivity dataset
CHEMBL486130_516533	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cncc(O)c3	6.71		A1AR bioactivity dataset
CHEMBL458242_496797	COc1cncc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.72		A1AR bioactivity dataset
CHEMBL242202_387820	Cc1ccc(cc1)n2cc3c4ccccc4NC(=O)c3n2	7.54		A1AR bioactivity dataset
LUF5674	CCN(CC)c1nc2c(NC3CCCC3)ncnc2n1C	7.1249387366083		A1AR bioactivity dataset
GIFT_9	CCN(CC)c1nc(NC(=O)Nc2ccccc2)c3ccccc3n1	7.18842499412941		A1AR bioactivity dataset
LUF5667	CN(C)c1nc2c(NC3CCCC3)ncnc2n1C	6.77211329538633		A1AR bioactivity dataset
CHEMBL469488_473911	CCC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@@H]3COC	7.19		A1AR bioactivity dataset
CHEMBL458224_496613	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.79		A1AR bioactivity dataset
CHEMBL516168_496612	COCC1CCCN1c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.5		A1AR bioactivity dataset
CHEMBL482011_473913	COC[C@H]1CCCN1c2cc(NC(=O)CC(C)C)nc(n2)n3nc(C)cc3C	7.04		A1AR bioactivity dataset
CHEMBL457573_496743	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)N3CCC[C@@H]3COc4ccccn4	7.19		A1AR bioactivity dataset
CHEMBL456051_496609	CCCC1CCN(C1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	6.65		A1AR bioactivity dataset
CHEMBL521356_516775	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCCCC4	7.51		A1AR bioactivity dataset
CHEMBL485765_516693	CC(=O)Nc1cc(nc(n1)n2nc(C)cc2C)c3cccc(n3)N4CCCC4	8.14		A1AR bioactivity dataset
CHEMBL487553_516845	COC1CCN(CC1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C	7.09		A1AR bioactivity dataset
CHEMBL521081_473839	COC[C@@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3oc(C)cc3	6.67		A1AR bioactivity dataset
CHEMBL508786_496747	COC[C@H]1CCCN1c2cc(NC(=O)C)nc(n2)c3oc(C)cc3	7.98		A1AR bioactivity dataset
CHEMBL487572_516692	CN(C)c1cccc(n1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	7.09		A1AR bioactivity dataset
CHEMBL485972_516778	COCCN(C)c1cccc(n1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C	7.26		A1AR bioactivity dataset
CHEMBL485862_500067	CC(=O)NCCNc1nc(nc2[nH]c(cc12)C(=O)N3CCN(CCCc4ccccc4)CC3)c5ccccc5	7.07		A1AR bioactivity dataset
CHEMBL252345_419353	O=C(CN1CCOCC1)Nc2cc(nc(n2)c3occc3)n4cccn4	7.2		A1AR bioactivity dataset
CHEMBL1076587_613122	Fc1cccc(c1)c2nc(NC(=O)C3CC3)ccc2c4ccncc4	7.85		A1AR bioactivity dataset
CHEMBL1079803_612963	Clc1cnccc1c2ccc(NC(=O)C3CC3)nc2c4occc4	6.6		A1AR bioactivity dataset
LUF6067	CCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3	8.1249387366083		A1AR bioactivity dataset
LUF5768	CC1CC1C(=O)Nc2cc(nc(n2)c3ccccc3)c4ccccc4	7.88941028970075		A1AR bioactivity dataset
CHEMBL1672618_1070020	O=C(CC1CCCC1)Nc2cnc(c3ccncc3)c(n2)c4occc4	7.01		A1AR bioactivity dataset
CHEMBL1650381_1062097	CCCC(=O)Nc1cc(nc(n1)c2ccc3OCOc3c2)c4ccc5OCOc5c4	8.01		A1AR bioactivity dataset
CHEMBL336217_224930	CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.85		A1AR bioactivity dataset
CHEMBL575386_569713	CCCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n5nc(nc25)c6occc6)n1	6.77		A1AR bioactivity dataset
CHEMBL1672619_1070021	Cc1oc(cc1)c2nc(NC(=O)C3CC3)cnc2c4ccncc4	7.96		A1AR bioactivity dataset
CHEMBL1081038_613180	Fc1ccc(cc1)c2nc(NC(=O)C3CC3)ccc2c4ccncc4	7.46		A1AR bioactivity dataset
CHEMBL1650386_1062103	CCCC(=O)Nc1cc(nc(n1)c2occc2)c3occc3	8.11		A1AR bioactivity dataset
CHEMBL1650164_1061671	CCC(=O)Nc1nc(cc(n1)c2ccccc2F)c3ccccc3F	7.32		A1AR bioactivity dataset
CHEMBL1650389_1062106	CCCC(=O)Nc1cc(nc(n1)c2cccs2)c3cccs3	7.48		A1AR bioactivity dataset
CHEMBL1650366_1062082	CCCC(=O)Nc1cc(nc(n1)c2ccc(F)cc2)c3ccc(F)cc3	7.09		A1AR bioactivity dataset
CHEMBL401321_418971	CC(=O)Nc1cc(nc(n1)c2occc2)n3cccn3	8.0275		A1AR bioactivity dataset
CHEMBL1650372_1062088	CCCC(=O)Nc1cc(nc(n1)c2ccccc2F)c3ccccc3F	7.73		A1AR bioactivity dataset
LUF5707	CC(C)(C)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.55752023093555		A1AR bioactivity dataset
CHEMBL289903_47249	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C	7.19		A1AR bioactivity dataset
CHEMBL251975_418969	CN1CCN(CC(=O)Nc2cc(nc(n2)c3occc3)n4cccn4)CC1	6.57333333333333		A1AR bioactivity dataset
CHEMBL403846_424894	CN(C)CCc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	7.11		A1AR bioactivity dataset
LUF6026	O=C(Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3)C4CC4	7.5543957967264		A1AR bioactivity dataset
LUF_5608	CC(C)N(C)c1nc2c(NC3CCCC3)ncnc2n1C	8.11350927482752		A1AR bioactivity dataset
LUF6025	O=C(Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3)C4CCCC4	8.27901425584626		A1AR bioactivity dataset
CHEMBL1671923_1068947	CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc2ncc(Cl)s2	6.66		A1AR bioactivity dataset
CHEMBL3235280_1733802	CCN(CC)CCN1CCN(CC1)C(=O)CCc2cccc(CSc3nc(N)c(C#N)c(n3)c4ccc(NC(=O)C)cc4)n2	9		A1AR bioactivity dataset
LUF5668	CCN(C)c1nc2c(NC3CCCC3)ncnc2n1C	7.05060999335509		A1AR bioactivity dataset
CHEMBL1278102_714085	CC1=NN(Cc2ccccc2)C(=O)c3ncn4nc(cc4c13)c5ccsc5	7.07		A1AR bioactivity dataset
LUF5669	CCCN(C)c1nc2c(NC3CCCC3)ncnc2n1C	6.79588001734407		A1AR bioactivity dataset
LUF6064	Brc1c(NC(=O)C2CCCC2)nc(nc1c3ccc4OCOc4c3)c5ccccc5	6.74714696902011		A1AR bioactivity dataset
CHEMBL1290102_716515	Cc1cc(on1)C2=C(CCc3ccccc3)c4cc(OCC(=O)NC(C)(C)c5ccccc5)ccc4NC2=O	7.92		A1AR bioactivity dataset
CHEMBL575204_569005	Cn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1	6.72		A1AR bioactivity dataset
CHEMBL1672631_1070033	Fc1ccccc1c2nc(NC(=O)C3CC3)cnc2c4ccncc4F	6.89		A1AR bioactivity dataset
LUF5880	CCC(C)C(=O)N(C(=O)C(C)CC)c1nc(cc(n1)c2ccccc2)c3ccccc3	6.53910215724345		A1AR bioactivity dataset
CHEMBL1672623_1070025	Fc1ccccc1c2nc(NC(=O)C3CC3)cnc2c4ccncc4	7.6		A1AR bioactivity dataset
CHEMBL2165804_1429245	CC(C)N1C=C(C=CC1=O)c2ncc(N)nc2c3ccc(F)cc3	8.05		A1AR bioactivity dataset
LUF5871	CCCC(=O)N(C)c1nc(cc(n1)c2ccccc2)c3ccccc3	6.72124639904717		A1AR bioactivity dataset
LUF5740	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CCCC4	8.66958622665081		A1AR bioactivity dataset
LUF5743	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CC4	8.12033079436794		A1AR bioactivity dataset
LUF5742	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CCC4	8.18775530319963		A1AR bioactivity dataset
LUF5739	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccccc3)C4CCCCC4	7.80966830182971		A1AR bioactivity dataset
LUF5732	CC(C)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.95467702121334		A1AR bioactivity dataset
LUF6027	CCCC(=O)Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3	7.89962945488244		A1AR bioactivity dataset
LUF6068	CCC(CC)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3	7.51004152057516		A1AR bioactivity dataset
CHEMBL253317_424903	COc1cc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)ccc1CN(C)C	6.82		A1AR bioactivity dataset
CHEMBL429850_424898	COc1ccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c(CN(C)C)c1	6.7		A1AR bioactivity dataset
CHEMBL81616_127630	CC(=O)NCCNc1[nH]c(nc2nc(C)c(C)c12)c3ccccc3	7.92		A1AR bioactivity dataset
CHEMBL429125_424902	COc1cc(CN(C)C)ccc1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C	7		A1AR bioactivity dataset
CHEMBL1650375_1062091	CCCC(=O)Nc1cc(nc(n1)c2ccccc2OC)c3ccccc3OC	7.38		A1AR bioactivity dataset
CHEMBL1672613_1070015	CCC(=O)Nc1cnc(c2ccncc2)c(n1)c3occc3	7.38		A1AR bioactivity dataset
LUF5764	CC(C)(C)CC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	8.05799194697769		A1AR bioactivity dataset
CHEMBL256124_424888	CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	7.17		A1AR bioactivity dataset
CHEMBL1082005_613042	Cc1oc(cc1)c2nc(NC(=O)C3CC3)ccc2c4ccncc4	7.6		A1AR bioactivity dataset
CHEMBL1650395_1062112	CCCC(=O)Nc1cc(nc(n1)c2ccsc2)c3ccsc3	7.19		A1AR bioactivity dataset
CHEMBL1650392_1062109	CCCC(=O)Nc1cc(nc(n1)c2cocc2)c3cocc3	7.19		A1AR bioactivity dataset
LUF5745	CCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	8.02227639471115		A1AR bioactivity dataset
CHEMBL1650350_1062066	CCC(=O)Nc1cc(nc(n1)c2ccc(C)cc2)c3ccc(C)cc3	7.43		A1AR bioactivity dataset
CHEMBL1650374_1062090	CCC(=O)Nc1cc(nc(n1)c2ccccc2OC)c3ccccc3OC	6.95		A1AR bioactivity dataset
CHEMBL1650391_1062108	CCC(=O)Nc1cc(nc(n1)c2cocc2)c3cocc3	6.88		A1AR bioactivity dataset
CHEMBL1650394_1062111	CCC(=O)Nc1cc(nc(n1)c2ccsc2)c3ccsc3	7.41		A1AR bioactivity dataset
CHEMBL409460_440015	CN(C)C[C@@H]1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	7.15		A1AR bioactivity dataset
CHEMBL272637_440434	CN(C)C[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.66		A1AR bioactivity dataset
CHEMBL259038_440471	CCN[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.57		A1AR bioactivity dataset
CHEMBL270355_440545	CN(C)[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1	6.58		A1AR bioactivity dataset
CHEMBL410234_440430	CN(C)CCC(=O)Nc1cc(nc(n1)c2oc(C)cc2)n3nc(C)cc3C	6.68		A1AR bioactivity dataset
CHEMBL404864_424905	Cc1oc(cc1)c2nc(NC(=O)COc3nc(C)cc(C)n3)cc(n2)n4nc(C)cc4C	7.02		A1AR bioactivity dataset
CHEMBL1650348_1062061	CCCC(=O)Nc1nc(cc(n1)c2ccsc2)c3ccsc3	7.07		A1AR bioactivity dataset
LUF5704	CC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.42596873227228		A1AR bioactivity dataset
LUF5759	CCCc1cc(NC(=O)C(C)(C)C)nc(n1)c2ccccc2	7.21609642072726		A1AR bioactivity dataset
LUF5744	CC(C)CC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.82973828460504		A1AR bioactivity dataset
CHEMBL1081812_612895	O=C(Nc1ccc(c2ccncc2)c(n1)c3occc3)C4CC4	7.09		A1AR bioactivity dataset
LUF5733	CCC(CC)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	8.19722627470802		A1AR bioactivity dataset
CHEMBL1650380_1062096	CCC(=O)Nc1cc(nc(n1)c2ccc3OCOc3c2)c4ccc5OCOc5c4	8.28		A1AR bioactivity dataset
CHEMBL1082028_613121	Fc1ccccc1c2nc(NC(=O)C3CC3)ccc2c4ccncc4	6.91		A1AR bioactivity dataset
CHEMBL399577_419352	CN(C)CC(=O)Nc1cc(nc(n1)c2occc2)n3cccn3	7.55		A1AR bioactivity dataset
CHEMBL384139_361716	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@@H](CO)CC3	7.39		A1AR bioactivity dataset
LUF5767	CCC(C)C(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	8.65364702554936		A1AR bioactivity dataset
CHEMBL1082208_613179	CC(=O)Nc1ccc(c2ccncc2)c(n1)c3cccc(F)c3	7.24		A1AR bioactivity dataset
CHEMBL403845_424890	Cc1oc(cc1)c2nc(NC(=O)COc3cccc(CN)c3)cc(n2)n4nc(C)cc4C	7.14		A1AR bioactivity dataset
LUF5758	CC(C)c1cc(NC(=O)C(C)(C)C)nc(n1)c2ccccc2	6.98213228103649		A1AR bioactivity dataset
CHEMBL256123_424883	CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	7.17		A1AR bioactivity dataset
LUF5869	CCCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.84163750790475		A1AR bioactivity dataset
LUF5730	CCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.75448733218585		A1AR bioactivity dataset
CHEMBL1650371_1062087	CCC(=O)Nc1cc(nc(n1)c2ccccc2F)c3ccccc3F	7.5		A1AR bioactivity dataset
LUF5731	CCCCCC(=O)Nc1cc(nc(n1)c2ccccc2)c3ccccc3	6.96177736163128		A1AR bioactivity dataset
CHEMBL1650388_1062105	CCC(=O)Nc1cc(nc(n1)c2cccs2)c3cccs3	7.48		A1AR bioactivity dataset
CHEMBL1650385_1062102	CCC(=O)Nc1cc(nc(n1)c2occc2)c3occc3	7.81		A1AR bioactivity dataset
CHEMBL1082171_613044	O=C(Nc1ccc(c2ccncc2)c(n1)c3cncs3)C4CC4	6.5		A1AR bioactivity dataset
CHEMBL1650365_1062081	CCC(=O)Nc1cc(nc(n1)c2ccc(F)cc2)c3ccc(F)cc3	7.08		A1AR bioactivity dataset
CHEMBL216750_361791	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@H]3CC4C[C@@H]3[C@H]5O[C@@H]45	7.92		A1AR bioactivity dataset
CHEMBL326757_185508	CCCN1C(=O)N(Cc2ccc(OC)cc2)c3nc4ccccn4c3C1=O	7.08		A1AR bioactivity dataset
CHEMBL298474_75895	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C3CC4CC3C5OC45	9.18		A1AR bioactivity dataset
CHEMBL259524_430055	CN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5ccccc5)c4	6.81		A1AR bioactivity dataset
CHEMBL274199_361774	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@H](CC3)NC(=O)OCc4ccccc4	6.96		A1AR bioactivity dataset
CHEMBL387440_361742	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@H](CC3)C(=O)NCCN(C)C	7.92		A1AR bioactivity dataset
CHEMBL1955918_1281434	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3onc(OCc4nc5cc(OC)ccc5[nH]4)c3	6.52		A1AR bioactivity dataset
CHEMBL217085_361734	CCCCNC(=O)[C@@H]1CC[C@H](CC1)c2nc3C(=O)N(CCC)C(=O)N(CCC)c3[nH]2	7.34		A1AR bioactivity dataset
CHEMBL3121722_1621046	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCC4CCNCC4)cc3	8.88		A1AR bioactivity dataset
CHEMBL384257_361708	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCCC(=O)OC	7.66		A1AR bioactivity dataset
CHEMBL259342_430165	CCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.56		A1AR bioactivity dataset
CHEMBL1955899_1281415	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(Cl)ccc5[nH]4)nn3C	6.82		A1AR bioactivity dataset
CHEMBL3121720_1621044	CN(C)CCOc1ccc(cc1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	8.74		A1AR bioactivity dataset
CHEMBL384705_361699	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)N(C)CC(=O)OC	6.95		A1AR bioactivity dataset
CHEMBL411452_429978	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5cccc(c5)C(F)(F)F)c4	6.66		A1AR bioactivity dataset
CHEMBL1955915_1281431	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3onc(OCc4nc5cc(Cl)ccc5[nH]4)c3	7.18		A1AR bioactivity dataset
CHEMBL1955916_1281432	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3onc(OCc4nc5cc(Br)ccc5[nH]4)c3	7.05		A1AR bioactivity dataset
CHEMBL200780_335252	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(CC(=O)Nc4ccccc4Cl)c3	6.99		A1AR bioactivity dataset
CHEMBL260331_431277	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCC(=O)Nc4ccc5OCOc5c4)nn3C	6.685		A1AR bioactivity dataset
CHEMBL3121728_1621052	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCCN4CCN(Cc5ccccc5Cl)CC4)cc3	8.73		A1AR bioactivity dataset
CHEMBL424908_361681	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCC(=O)OC	8.1		A1AR bioactivity dataset
CHEMBL258987_431535	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccn(CC(=O)Nc4ccc(Cl)cc4)n3	6.85		A1AR bioactivity dataset
CHEMBL408266_430196	CCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.59		A1AR bioactivity dataset
CHEMBL1955909_1281425	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)nn3C	6.68		A1AR bioactivity dataset
CHEMBL416417_53161	CCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(OCC(=O)NCCO)cc3	7.17		A1AR bioactivity dataset
CHEMBL1955919_1281435	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3onc(OCc4nc5cc(Cl)c(F)cc5[nH]4)c3	7.19		A1AR bioactivity dataset
CHEMBL217541_361669	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCCN(C)C	8.22		A1AR bioactivity dataset
CHEMBL408936_430008	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5ccccc5)c4	6.5		A1AR bioactivity dataset
CHEMBL214228_361725	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CC[C@@H](COCc4ccccc4)CC3	6.77		A1AR bioactivity dataset
GIFT_340	CCCN1C(=O)N(Cc2ccccc2)c3nc4cc(OC)ccn4c3C1=O	6.74787544749435		A1AR bioactivity dataset
CHEMBL3350613_1799220	CC(C)(C)OC(=O)C1CCCN1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OCc3ccccc3	7.22		A1AR bioactivity dataset
CHEMBL2419137_1577915	CCCCN1C(=S)SC(=C1\N=C\c2ccc(Br)cc2)C#N	10		A1AR bioactivity dataset
CHEMBL2419146_1577924	CCCCN1C(=S)SC(=C1\N=C\c2ccc(F)cc2)C#N	7.78		A1AR bioactivity dataset
LUF6837	Fc1ccc(cc1)C(=O)CCSc2nc(cc(c3ccccc3)c2C#N)c4ccccc4	6.99567862621736		A1AR bioactivity dataset
CHEMBL383130_346419	Clc1ccc(cc1Cl)c2[nH]c(nc3nc(nc23)C4CCCCC4)c5ccccc5	7.43		A1AR bioactivity dataset
CHEMBL114832_185480	C=CCN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O	7.38		A1AR bioactivity dataset
CHEMBL206969_346318	Clc1ccc(cc1)c2[nH]c(nc3nc(nc23)C4CCCCC4)c5ccccc5	7.6		A1AR bioactivity dataset
CHEMBL2419142_1577920	CCCN1C(=S)SC(=C1\N=C\c2ccc(Cl)cc2)C#N	8.64		A1AR bioactivity dataset
CHEMBL2419147_1577925	CCCN1C(=S)SC(=C1\N=C\c2ccc(F)cc2)C#N	6.99		A1AR bioactivity dataset
CHEMBL332969_197758	Oc1ccc(cc1)N2N=C3N(C2=O)c4ccccc4NC3=O	6.78		A1AR bioactivity dataset
CHEMBL3317578_1782215	Nc1nc(CCCc2ccccc2O)nc3cn(nc13)c4ccccc4	9.27		A1AR bioactivity dataset
CHEMBL326319_185479	O=C1N(CC#C)C(=O)c2c(nc3ccccn23)N1Cc4ccccc4	6.91		A1AR bioactivity dataset
CHEMBL323717_185961	CC(C)CN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O	7.55		A1AR bioactivity dataset
CHEMBL253252_422438	Fc1cccc(Cn2cc(cn2)c3nc4NC(=O)N(CC5CC5)C(=O)c4[nH]3)c1	6.68		A1AR bioactivity dataset
CHEMBL2382435_1561854	COc1cccc(CCCC(=O)NC2=Nc3ccccc3C(=O)S2)c1	6.67		A1AR bioactivity dataset
CHEMBL210585_352455	CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)NCCc4ccccc4	6.73		A1AR bioactivity dataset
CHEMBL38304_52857	CCCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3	6.91		A1AR bioactivity dataset
CHEMBL1955901_1281417	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(Br)ccc5[nH]4)nn3C	6.55		A1AR bioactivity dataset
CHEMBL424869_346718	CCCc1nc2[nH]c(nc(c3ccccc3)c2n1)c4ccccc4	8.36		A1AR bioactivity dataset
CHEMBL211521_352715	CCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)NCCc4ccccc4	6.74		A1AR bioactivity dataset
GIFT_18	CN1C(=O)Nc2nc([nH]c2C1=O)c3ccc(F)cc3	7.38721614328026		A1AR bioactivity dataset
GIFT_17	COc1ccc(cc1)c2nc3NC(=O)N(C)C(=O)c3[nH]2	7.55284196865778		A1AR bioactivity dataset
CHEMBL209230_352681	CCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)NCc4ccccc4	7.26		A1AR bioactivity dataset
CHEMBL450826_500015	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OC(C)(C)C(=O)N4CCN(CC4)c5nc6cc(Cl)ccc6s5)cc3	7.1		A1AR bioactivity dataset
CHEMBL3121727_1621051	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCCn4ccnc4)cc3	9.05		A1AR bioactivity dataset
CHEMBL412747_430032	CN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5cccc(c5)C(F)(F)F)c4	6.78		A1AR bioactivity dataset
CHEMBL259300_430051	CN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cnn(Cc5cccc(F)c5)c4	6.73		A1AR bioactivity dataset
CHEMBL430050_430010	CCN1C(=O)N(CC2CC2)C(=O)c3[nH]c(nc13)c4cn[nH]c4	7.12		A1AR bioactivity dataset
CHEMBL1955894_1281410	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5cc(ccc5[nH]4)[N+](=O)[O-])nn3C	6.81		A1AR bioactivity dataset
CHEMBL322250_186120	CCCN1C(=O)N(Cc2ccccc2)c3nc4ccccn4c3C1=O	7.3		A1AR bioactivity dataset
CHEMBL210938_349699	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(Cl)c4)c3	7.51		A1AR bioactivity dataset
CHEMBL210212_349726	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(F)c(F)c4)c3	6.77		A1AR bioactivity dataset
CHEMBL378652_349698	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4Cl)c3	7.23		A1AR bioactivity dataset
CHEMBL380219_349102	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4OC)c3	7.23		A1AR bioactivity dataset
CHEMBL210747_349243	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4C)c3	7.66		A1AR bioactivity dataset
CHEMBL207524_349068	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(C)cc4)c3	7.42		A1AR bioactivity dataset
CHEMBL414157_361763	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CCC(CCC(=O)O)(CC3)CC4	8.145		A1AR bioactivity dataset
CHEMBL386974_361768	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CCC(=O)O)(CC3)CC4	8.13		A1AR bioactivity dataset
CHEMBL264070_361783	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CCCC(=O)O)(CC3)CC4	7.54		A1AR bioactivity dataset
CHEMBL379474_349287	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(F)cc4)c3	7.64		A1AR bioactivity dataset
CHEMBL380284_349327	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(Cl)cc4)c3	8.16		A1AR bioactivity dataset
CHEMBL210150_349103	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(OC)c4)c3	7.47		A1AR bioactivity dataset
CHEMBL405901_430033	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cn[nH]c3	6.75		A1AR bioactivity dataset
CHEMBL216269_361728	CCCN1C(=O)N2C[C@H](N=C2c3[nH]c(nc13)C45CCC(O)(CC4)CC5)C(C)C	7.46		A1AR bioactivity dataset
CHEMBL1171379_648226	COc1cc(OCc2onc(n2)c3ccc(Br)cc3)ccc1c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4	6.74		A1AR bioactivity dataset
CHEMBL207434_349136	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(cc4)C(F)(F)F)c3	7.39		A1AR bioactivity dataset
CHEMBL208110_349288	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4C(F)(F)F)c3	7.36		A1AR bioactivity dataset
CHEMBL210683_349382	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccc(OC)cc4)c3	7.16		A1AR bioactivity dataset
CHEMBL210457_351617	COc1ccc(CNS(=O)(=O)c2ccc(cc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3)nc1	7		A1AR bioactivity dataset
CHEMBL368442_302671	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5cccc(Cl)c5)cc3	8.19		A1AR bioactivity dataset
CHEMBL216200_361785	CCCN1C(=O)N2C[C@H](N=C2c3[nH]c(nc13)C45CCC(CCC(=O)O)(CC4)CC5)C(C)C	7.35		A1AR bioactivity dataset
CHEMBL211813_351421	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(Cl)s5)CC4	6.99		A1AR bioactivity dataset
CHEMBL260976_430133	CCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.54		A1AR bioactivity dataset
CHEMBL52333_76666	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CC5CC(CC3C5)C4	9.335		A1AR bioactivity dataset
CHEMBL217179_361668	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)O	7.48		A1AR bioactivity dataset
CHEMBL216517_361752	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C=O	7.82		A1AR bioactivity dataset
CHEMBL1170166_648171	CCCN1C(=O)Nc2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3	7.12		A1AR bioactivity dataset
CHEMBL1170167_648172	CCCN1C(=O)Nc2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3	8.76		A1AR bioactivity dataset
CHEMBL597169_603586	CCSCCN1C(=O)N(CC)C(=O)c2[nH]c(nc12)c3ccccc3	6.83		A1AR bioactivity dataset
CHEMBL384279_361499	CCCN1C(=O)N2C[C@@H](C)N=C2c3[nH]c(nc13)C45CCC(O)(CC4)CC5	7.22		A1AR bioactivity dataset
CHEMBL438827_361743	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CO)(CC3)CC4	7.8		A1AR bioactivity dataset
GIFT_15	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(F)cc3	6.99139982823808		A1AR bioactivity dataset
CHEMBL3093327_1607707	CN1C(=O)N(C)c2nc([nH]c2C1=O)[C@]34C[C@@H]5C[C@H](C[C@@H]3C5)C4	9.16		A1AR bioactivity dataset
CHEMBL1955897_1281413	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cc(OCc4nc5ccccc5[nH]4)nn3C	6.65		A1AR bioactivity dataset
CHEMBL3121724_1621048	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCN4CCCC4)cc3	8.92		A1AR bioactivity dataset
CHEMBL3121721_1621045	CCN(CC)CCOc1ccc(cc1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	8.8		A1AR bioactivity dataset
CHEMBL385856_361717	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)N5CCC(CC5)C(=O)O	7.02		A1AR bioactivity dataset
CHEMBL3121723_1621047	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(OCCN4CCOCC4)cc3	8.59		A1AR bioactivity dataset
CHEMBL380176_349622	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cn[nH]c3	7.7		A1AR bioactivity dataset
GIFT_14	COc1ccc(cc1)c2nc3N(C)C(=O)N(C)C(=O)c3[nH]2	7.3767507096021		A1AR bioactivity dataset
CHEMBL1955917_1281433	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3onc(OCc4nc5cc(ccc5[nH]4)C(F)(F)F)c3	6.76		A1AR bioactivity dataset
CHEMBL427911_430104	CCCCN1C(=O)N(C)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.52		A1AR bioactivity dataset
CHEMBL180236_302622	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccc(C)cc5)cc3	6.95		A1AR bioactivity dataset
CHEMBL1955914_1281430	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3onc(OCc4nc5ccccc5[nH]4)c3	6.56		A1AR bioactivity dataset
CHEMBL210319_349212	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(CCCc4ccccc4)c3	7.11		A1AR bioactivity dataset
CHEMBL209217_349906	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(CCc4ccccc4)c3	7.77		A1AR bioactivity dataset
CHEMBL438823_361735	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)OC	8.05		A1AR bioactivity dataset
CHEMBL450341_361643	CCCN1C(=O)N2C[C@@H](CC)N=C2c3[nH]c(nc13)C45CCC(O)(CC4)CC5	7.66		A1AR bioactivity dataset
CHEMBL385372_361670	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CC5CC(C3)C(C5)C4	8.1		A1AR bioactivity dataset
CHEMBL261554_430316	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4cc(on4)c5ccc(Cl)cc5)c3	6.7		A1AR bioactivity dataset
CHEMBL209174_349410	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cc(Cl)ccc4Cl)c3	6.72		A1AR bioactivity dataset
CHEMBL378570_349510	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4cccc(C)c4)c3	7.32		A1AR bioactivity dataset
CHEMBL386777_361690	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)C(=O)NCC(=O)O	7.31		A1AR bioactivity dataset
CHEMBL217268_361777	CCCN1C(=O)N2C[C@@H](CC)N=C2c3[nH]c(nc13)C45CCC(CCC(=O)O)(CC4)CC5	7.46		A1AR bioactivity dataset
CHEMBL217076_361761	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CC3)(CC4)\C=C\C(=O)O	8.02		A1AR bioactivity dataset
CHEMBL218458_361770	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CCC(O)(CC3)CC4	8.7		A1AR bioactivity dataset
CHEMBL178172_302648	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4onc(n4)c5ccc(F)cc5)cc3	6.92		A1AR bioactivity dataset
CHEMBL361826_302651	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccccc5OC)cc3	6.995		A1AR bioactivity dataset
CHEMBL181925_302794	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCc4noc(n4)c5ccc(cc5)C#N)cc3	6.54		A1AR bioactivity dataset
CHEMBL210649_349358	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3cnn(Cc4ccccc4F)c3	7.72		A1AR bioactivity dataset
CHEMBL598819_603502	CCCN1C(=O)N(CCSCC)c2nc([nH]c2C1=O)c3ccccc3	7.03		A1AR bioactivity dataset
CHEMBL512290_479342	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccccc4)cc3	8.66		A1AR bioactivity dataset
CHEMBL589288_597664	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccccc3OCC(=O)N	7.64		A1AR bioactivity dataset
CHEMBL1955924_1281440	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3cc(OCc4nc5ccccc5[nH]4)nn3C	7.47		A1AR bioactivity dataset
CHEMBL378527_351296	CCN1C(=O)N(CC)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NCCc4ccccn4	6.85		A1AR bioactivity dataset
CHEMBL212464_351329	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NCCc4ccccn4	6.91		A1AR bioactivity dataset
GIFT_53	CCCN1C(=O)N(CCC)c2nc(Cc3ccccc3)[nH]c2C1=O	6.72124639904717		A1AR bioactivity dataset
CHEMBL597973_604015	CCCN1C(=O)N(CCS(=O)(=O)CC)c2nc([nH]c2C1=O)c3ccccc3	7.03		A1AR bioactivity dataset
CHEMBL211071_351696	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc6OCOc6c5)CC4	6.99		A1AR bioactivity dataset
CHEMBL35415_52617	CCCN1C(=O)Nc2cc([nH]c2C1=O)c3ccccc3	7.35		A1AR bioactivity dataset
CHEMBL550313_564045	CCCN1C(=O)N(CCC)c2c([nH]c3cccnc23)C1=O	6.88		A1AR bioactivity dataset
CHEMBL457441_513432	CCCN1C(=O)N(CCC)c2cc(c3ccccc3)n(O)c2C1=O	7.6		A1AR bioactivity dataset
CHEMBL201721_336776	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3	6.62		A1AR bioactivity dataset
CHEMBL599817_603919	CCCN1C(=O)N(CCS(=O)CC)c2nc([nH]c2C1=O)c3ccccc3	6.71		A1AR bioactivity dataset
CHEMBL199611_336786	CC(Oc1ccc(cc1)c2cc3N(C)C(=O)N(C)C(=O)c3[nH]2)C(=O)Nc4ccccc4	8.11		A1AR bioactivity dataset
CHEMBL1955923_1281439	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)C3=CC(=O)NN3C	6.85		A1AR bioactivity dataset
CHEMBL412112_431129	CCCN1C(=O)N(C)C(=O)c2[nH]c(cc12)c3ccc(OCC(=O)N4CCN(CC4)c5ccc(cc5)C(F)(F)F)cc3	7.05		A1AR bioactivity dataset
CHEMBL512276_479555	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccc(F)cc4)cc3	9.4		A1AR bioactivity dataset
CHEMBL372148_337015	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)c5ccccc5)cc3	7.96		A1AR bioactivity dataset
CHEMBL209944_351297	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NC4CCN(Cc5ccccc5)CC4	7.23		A1AR bioactivity dataset
CHEMBL201145_336772	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3	7.68		A1AR bioactivity dataset
CHEMBL490262_500016	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)NCCO)cc3	7.17		A1AR bioactivity dataset
CHEMBL409514_430913	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3	7.37		A1AR bioactivity dataset
CHEMBL466021_479497	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccccc4)cc3	7.69		A1AR bioactivity dataset
CHEMBL456125_512447	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3	7.1		A1AR bioactivity dataset
CHEMBL506179_512448	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3	6.65		A1AR bioactivity dataset
CHEMBL457015_513654	CCCN1C(=O)N(C)c2c(O)c([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)C	6.62		A1AR bioactivity dataset
CHEMBL289413_56065	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3ccccc3	7.47		A1AR bioactivity dataset
CHEMBL507754_513653	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)C	7.2		A1AR bioactivity dataset
CHEMBL516154_513433	CCCN1C(=O)N(CCC)c2c(O)c([nH]c2C1=O)c3ccccc3	7.08		A1AR bioactivity dataset
CHEMBL199446_336698	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3	7.83		A1AR bioactivity dataset
CHEMBL17003_18977	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3	7.13		A1AR bioactivity dataset
CHEMBL278039_18967	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3	6.53		A1AR bioactivity dataset
CHEMBL16929_18646	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3	7.74		A1AR bioactivity dataset
CHEMBL275427_18639	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3	7.3		A1AR bioactivity dataset
CHEMBL211762_351420	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NCCc4ccccn4	6.82		A1AR bioactivity dataset
CHEMBL410066_431249	COc1cc(OCC(=O)N2CCc3ccccc3C2)ccc1c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4	6.57		A1AR bioactivity dataset
CHEMBL201750_336717	COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3	7.49		A1AR bioactivity dataset
CHEMBL210456_351616	COc1ccc(NS(=O)(=O)c2ccc(cc2)c3cc4N(C)C(=O)N(C)C(=O)c4[nH]3)cn1	7.27		A1AR bioactivity dataset
CHEMBL17002_18562	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C(=O)C)cc3	6.8		A1AR bioactivity dataset
CHEMBL469119_479343	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccc(F)cc4)cc3	7.75		A1AR bioactivity dataset
CHEMBL513681_479429	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(COC(=O)Nc4ccsc4)cc3	8		A1AR bioactivity dataset
GIFT_4	CCCN1C(=O)N(CCCOC(=O)c2ccc(cc2)S(=O)(=O)F)c3nc([nH]c3C1=O)C4CCCC4	8.24412514432751		A1AR bioactivity dataset
CHEMBL265212_430029	CCCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	6.56		A1AR bioactivity dataset
CHEMBL210088_351388	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(F)cc5F)CC4	6.9		A1AR bioactivity dataset
CHEMBL251870_422417	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3	6.785		A1AR bioactivity dataset
CHEMBL251869_422416	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4cccc(F)c4)c3	6.77		A1AR bioactivity dataset
CHEMBL212528_351657	CCCN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NCc4ccc(OC)cn4	7.92		A1AR bioactivity dataset
CHEMBL210969_351269	CCN1C(=O)N(CC)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4	6.69		A1AR bioactivity dataset
aan46	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3	7.95860731484177		A1AR bioactivity dataset
CHEMBL1955925_1281441	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C	7.35		A1AR bioactivity dataset
CHEMBL275605_18809	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)NCc4ccccc4)cc3	7.2		A1AR bioactivity dataset
CHEMBL210383_351359	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4	6.82		A1AR bioactivity dataset
CHEMBL183_365442	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)C3CCCC3	8.58064516129032		A1AR bioactivity dataset
CHEMBL370378_336697	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3	7.74		A1AR bioactivity dataset
CHEMBL597167_603583	CCCN1C(=O)N(CC2CCCO2)c3nc([nH]c3C1=O)c4ccccc4	6.65		A1AR bioactivity dataset
CHEMBL254725_422410	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3cnn(Cc4ccccc4)c3	7.12		A1AR bioactivity dataset
CHEMBL437309_351389	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccc(Br)cc5)CC4	6.74		A1AR bioactivity dataset
CHEMBL382135_336724	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3	8.37		A1AR bioactivity dataset
CHEMBL16677_18821	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(OCC(=O)Nc4ccccc4)cc3	7.39		A1AR bioactivity dataset
CHEMBL208705_351588	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)Nc4ccccn4	7.17		A1AR bioactivity dataset
CHEMBL1955926_1281442	CCCN1C(=O)N(CCC)c2cc([nH]c2C1=O)c3cc(OCC(=O)Nc4ccc5OCOc5c4)nn3C	7.26		A1AR bioactivity dataset
LUF6009	Nc1nc(cc(c2ccc3OCOc3c2)c1C#N)c4ccccc4	8.16877030613294		A1AR bioactivity dataset
LUF6005	Nc1nc(cc(c2ccccc2)c1C#N)c3ccc4OCOc4c3	7.7594507517174		A1AR bioactivity dataset
CHEMBL3797927_2083672	Nc1nc(Cc2ccccc2)nc3cn(nc13)c4ccccc4O	7.28		A1AR bioactivity dataset
CHEMBL3799771_2083670	Nc1nc(CCCc2ccccc2)nc3cn(nc13)c4ccccc4O	7.77		A1AR bioactivity dataset
CHEMBL205586_346742	Clc1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2	7.57		A1AR bioactivity dataset
LUF6817	N#Cc1c(SCc2ccccc2)nc(cc1c3ccccc3)c4ccccc4	7.07058107428571		A1AR bioactivity dataset
CHEMBL517417_471451	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)C#N)c3n1	6.88		A1AR bioactivity dataset
CHEMBL447664_471459	Cc1cc(Cn2nnc3c(nc(N)nc23)c4occc4)ccc1N	7.17		A1AR bioactivity dataset
CHEMBL459322_472365	CC(C)c1cc(Cn2nnc3c(nc(N)nc23)c4occc4)ccc1N	7.3		A1AR bioactivity dataset
CHEMBL3317556_1782192	CCc1nc(N)c2nn(cc2n1)c3ccccc3	7.05		A1AR bioactivity dataset
CHEMBL506511_472290	Nc1nc(c2occc2)c3nnn(Cc4cccc(O)c4)c3n1	6.5		A1AR bioactivity dataset
GIFT_216	CO[C@@H]1CC[C@@H](CC1)C(=O)Nc2nc(ns2)c3ccccc3	6.96818772866963		A1AR bioactivity dataset
LUF7103	COc1ccc(cc1Cl)c2cnc(N)nc2c3ccccc3	7.02227639471115		A1AR bioactivity dataset
LUF6891	C1CCC(C1)c2cc3nc(cc(c4ccccc4)n3n2)c5ccccc5	7.19382002601611		A1AR bioactivity dataset
CHEMBL516770_472366	Nc1nc(c2occc2)c3nnn(Cc4ccc(N)c(O)c4)c3n1	6.6		A1AR bioactivity dataset
CHEMBL517429_472289	COC(=O)c1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	6.98		A1AR bioactivity dataset
LUF7031	Nc1nc(nc(n1)c2cc(O)cc(O)c2)c3cc(O)cc(O)c3	8.24260397120698		A1AR bioactivity dataset
CHEMBL518364_472364	CCc1cc(Cn2nnc3c(nc(N)nc23)c4occc4)ccc1N	7.59		A1AR bioactivity dataset
CHEMBL2113095_1385346	N#Cc1cccc(c1)c2nc(Nc3cnccn3)sc2n4ccnc4	7.34		A1AR bioactivity dataset
CHEMBL2322918_1517071	Nc1nc(Cc2ccccc2)nc3cn(nc13)c4ccccc4	6.82		A1AR bioactivity dataset
LUF7274	Nc1nc(SCCCc2ccccc2)nc(n1)c3ccccc3	7.46470587995723		A1AR bioactivity dataset
LUF6020	Nc1nc(SCc2ncc[nH]2)nc(c3ccccc3)c1C#N	7.08830984124614		A1AR bioactivity dataset
CHEMBL2113096_1385347	Cc1nccn1c2sc(Nc3cnccn3)nc2c4cccc(c4)C#N	6.71		A1AR bioactivity dataset
CHEMBL197103_326531	Cc1cccc(Nc2nc(c3cccc(c3)C#N)c(s2)n4ccnc4C)n1	6.65		A1AR bioactivity dataset
LUF7127	Nc1nc(nc(n1)c2cc(F)ccc2F)c3cc(F)ccc3F	7.96657624451305		A1AR bioactivity dataset
CHEMBL442670_472439	Nc1nc(c2occc2)c3nnn(Cc4ccc5[nH]nnc5c4)c3n1	6.54		A1AR bioactivity dataset
CHEMBL387592_387819	Cc1cccc(c1)n2cc3c4ccccc4NC(=O)c3n2	7.92		A1AR bioactivity dataset
CHEMBL241987_387818	O=C1Nc2ccccc2c3cn(nc13)c4ccccc4	6.69		A1AR bioactivity dataset
LUF7376	Cc1ccc(cc1)c2nc(N)nc3ccccc23	7.45593195564972		A1AR bioactivity dataset
LUF6059	CCCC(=O)Nc1nc(cc(n1)c2ccc3OCOc3c2)c4ccccc4	7.36653154442041		A1AR bioactivity dataset
LUF6039	Nc1nc(cc(c2occc2)c1C#N)c3ccccc3	8.23507701535011		A1AR bioactivity dataset
LUF5775	CCC(CC)C(=O)Nc1nc(ns1)c2ccccc2	6.94309514866353		A1AR bioactivity dataset
CHEMBL220684_368939	Nc1nc(cc(c2ccccc2Cl)c1C#N)c3ccccc3	6.62		A1AR bioactivity dataset
CHEMBL1650165_1061672	CCCC(=O)Nc1nc(cc(n1)c2ccccc2F)c3ccccc3F	7.63		A1AR bioactivity dataset
LUF6029	Cc1cccc(c1)c2cc(nc(N)c2C#N)c3ccccc3	7.79317412396815		A1AR bioactivity dataset
LUF6007	Nc1nc(cc(c2cccc(F)c2)c1C#N)c3ccccc3	7.79048498545737		A1AR bioactivity dataset
LUF6081	Nc1nc(cc(c2cccs2)c1C#N)c3ccccc3	7.61083391563547		A1AR bioactivity dataset
CHEMBL2165800_1429241	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5ccncc5F)cc4c3n1	8.6		A1AR bioactivity dataset
CHEMBL1095488_628703	Nc1nc(c2ccccc2)c3C(=O)c4ccc(OCCN5CCOCC5)cc4c3n1	7.32		A1AR bioactivity dataset
LUF5952	c1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2	8.38615817812393		A1AR bioactivity dataset
LUF7394	Nc1nc(Sc2ccccc2)nc(n1)c3ccccc3	7.50863830616573		A1AR bioactivity dataset
CHEMBL516611_471377	Cc1ccccc1Cn2nnc3c(nc(N)nc23)c4occc4	6.74		A1AR bioactivity dataset
CHEMBL3800218_2083680	Nc1nc(nc2cn(nc12)c3ccccc3O)c4cccs4	6.8		A1AR bioactivity dataset
LUF6047	CCC(CC)C(=O)Nc1nc(cc(n1)c2ccc3OCOc3c2)c4ccccc4	7.75448733218585		A1AR bioactivity dataset
LUF6127	Nc1nc(cc(c2ccc(O)cc2)c1C#N)c3ccccc3	7.21467016498923		A1AR bioactivity dataset
CHEMBL517886_471458	Nc1nc(c2occc2)c3nnn(Cc4ccc(N)c(F)c4)c3n1	6.92		A1AR bioactivity dataset
LUF7402	Cc1ccc(cc1)c2nc(N)nc3ccc(cc23)[N+](=O)[O-]	8.10237290870956		A1AR bioactivity dataset
CHEMBL220445_368929	CCSc1nc(N)nc(n1)c2ccccc2	7.17		A1AR bioactivity dataset
CHEMBL461651_471378	Cc1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	7.35		A1AR bioactivity dataset
CHEMBL516483_471385	Nc1ccccc1Cn2nnc3c(nc(N)nc23)c4occc4	7.2		A1AR bioactivity dataset
CHEMBL460975_471455	Nc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)cc1	6.72		A1AR bioactivity dataset
CHEMBL461649_471379	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)C(F)(F)F)c3n1	7		A1AR bioactivity dataset
CHEMBL1095172_628846	Nc1nc(c2ccccc2)c3C(=O)c4ccc(NCCN5CCOCC5)cc4c3n1	7.49		A1AR bioactivity dataset
LUF6006	Nc1nc(cc(c2ccccc2)c1C#N)c3cccc(O)c3	7.69680394257951		A1AR bioactivity dataset
GIFT_238	O[C@@H]1CC[C@@H](CC1)C(=O)Nc2nc(ns2)c3ccccc3	7.3777859770337		A1AR bioactivity dataset
GIFT_237	O[C@@H]1CC[C@H](CC1)C(=O)Nc2nc(ns2)c3ccccc3	7.70774392864352		A1AR bioactivity dataset
CHEMBL461008_471454	Nc1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	6.88		A1AR bioactivity dataset
LUF6939	C1CCC(C1)c2nc3nc(cc(c4ccccc4)n3n2)c5ccccc5	7.07572071393812		A1AR bioactivity dataset
CHEMBL2322916_1517069	Cc1nc(N)c2nn(cc2n1)c3ccccc3	7.16		A1AR bioactivity dataset
LUF7276	OCCNc1ncc(c2cccc(Cl)c2)c(n1)c3ccccc3	6.74472749489669		A1AR bioactivity dataset
CHEMBL2391834_1565410	O=C(Nc1nc(c2ccccc2)c(s1)c3ccncc3)c4occc4	9.24		A1AR bioactivity dataset
LUF7378	Nc1nc(c2ccc(Cl)cc2)c3ccccc3n1	7.39794000867204		A1AR bioactivity dataset
LUF5776	O=C(Nc1nc(cs1)c2ccccc2)C3CCCC3	6.95467702121334		A1AR bioactivity dataset
LUF5694	Nc1cc(nc(n1)c2ccccc2)c3ccccc3	7.59859945921846		A1AR bioactivity dataset
CHEMBL1222372_688808	O=C(Nc1nc(c2ccccc2)c(s1)c3nocn3)c4ccccc4	6.52		A1AR bioactivity dataset
CHEMBL1221459_687885	Cc1noc(n1)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4	6.75		A1AR bioactivity dataset
CHEMBL1221457_687883	Cc1noc(n1)c2sc(NC(=O)C3CC3)nc2c4ccccc4	7.39		A1AR bioactivity dataset
CHEMBL1222303_688738	Cc1onc(n1)c2sc(NC(=O)C3CC3)nc2c4ccccc4	6.82		A1AR bioactivity dataset
CHEMBL1222370_688806	O=C(Nc1nc(c2ccccc2)c(s1)c3nocn3)C4CC4	6.51		A1AR bioactivity dataset
LUF5751	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CCCC4	7.94309514866353		A1AR bioactivity dataset
LUF5747	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CC4	7.60380065290426		A1AR bioactivity dataset
LUF5750	CC(C)(C)C(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	6.64975198166584		A1AR bioactivity dataset
LUF5717	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CCCCC4	6.92445303860747		A1AR bioactivity dataset
LUF5737	CC(C)C(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	8.05207638016827		A1AR bioactivity dataset
LUF5734	CCC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.33348201944512		A1AR bioactivity dataset
CHEMBL2377087_1558931	Nc1nc(nc2sc(cc12)c3ccccc3)c4ccccc4	6.63		A1AR bioactivity dataset
LUF5735	CCCC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	8.431798275933		A1AR bioactivity dataset
LUF5746	O=C(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)C4CCC4	6.96818772866963		A1AR bioactivity dataset
LUF5736	CCCCC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.55909091793478		A1AR bioactivity dataset
LUF5777	CCC(CC)C(=O)Nc1nc(cs1)c2ccccc2	6.65560772631489		A1AR bioactivity dataset
LUF5809	COc1ccc(cc1)c2cc(nc(NC(=O)C)n2)c3ccccc3	6.50307035192678		A1AR bioactivity dataset
LUF7377	Nc1nc(c2ccc(cc2)C(F)(F)F)c3ccccc3n1	7.36653154442041		A1AR bioactivity dataset
CHEMBL1222306_688741	Cc1onc(n1)c2sc(NC(=O)Cc3ccccc3)nc2c4ccccc4	6.59		A1AR bioactivity dataset
LUF5763	CC(C)(C)CC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.60906489289662		A1AR bioactivity dataset
LUF5725	Brc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccc3	7.48148606012211		A1AR bioactivity dataset
CHEMBL2391833_1565409	O=C(Nc1nc(c2ccccc2)c(s1)c3ccccn3)c4occc4	6.56		A1AR bioactivity dataset
LUF5729	Clc1ccc(cc1Cl)C(=O)Nc2nc(cs2)c3ccccc3	7.22914798835786		A1AR bioactivity dataset
LUF5726	Clc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccc3	7.74472749489669		A1AR bioactivity dataset
CHEMBL2165802_1429243	Nc1nc(c2ccccc2)c3C(=O)c4ccc(cc4c3n1)C(=O)c5cccnc5	8.75		A1AR bioactivity dataset
LUF7111	Nc1ncc(c2ccc(O)cc2)c(n1)c3ccccc3	8.85387196432176		A1AR bioactivity dataset
GIFT_223	CO[C@@H]1CC[C@H](CC1)C(=O)Nc2nc(ns2)c3ccccc3	7.49894073778225		A1AR bioactivity dataset
CHEMBL1370747_794631	Nc1nnc(c2ccccc2)c(n1)c3ccccc3	6.565		A1AR bioactivity dataset
CHEMBL2024115_1339501	Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccccc3	7.07		A1AR bioactivity dataset
CHEMBL2024113_1339498	Cc1cc(C)cc(c1)c2nnc(N)nc2c3ccccc3	6.71		A1AR bioactivity dataset
CHEMBL2024112_1339497	Nc1nnc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3	7.36		A1AR bioactivity dataset
CHEMBL2024111_1339496	Nc1nnc(c2cccc(Cl)c2)c(n1)c3ccccc3	7.25		A1AR bioactivity dataset
CHEMBL2024114_1339499	Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3	9.79		A1AR bioactivity dataset
CHEMBL2021950_1339500	Cc1cc(cc(C)c1O)c2nnc(N)nc2c3ccccc3	7.78		A1AR bioactivity dataset
CHEMBL2024118_1339504	Cc1cc(cc(C)n1)c2nnc(N)nc2c3cccc(F)c3	6.96		A1AR bioactivity dataset
LUF5838	Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.75202673363819		A1AR bioactivity dataset
CHEMBL2024117_1339503	Cc1cc(cc(C)n1)c2nnc(N)nc2c3cc(F)cc(F)c3	6.77		A1AR bioactivity dataset
CHEMBL2024120_1339506	Cc1cc(cc(n1)C(F)(F)F)c2nnc(N)nc2c3ccc(F)cc3	6.93		A1AR bioactivity dataset
LUF6034	Nc1nc(c(Br)c(n1)c2ccccc2)c3ccccc3	8.10902040301031		A1AR bioactivity dataset
LUF7270	Nc1ncc(c2ccncc2)c(n1)c3ccccc3	7.78251605578609		A1AR bioactivity dataset
LUF7578	Nc1ncc(c2ccc3ccccc3c2)c(n1)c4ccccc4	7.74472749489669		A1AR bioactivity dataset
LUF7005	Nc1ncc(c2ccc(F)cc2)c(n1)c3ccccc3	6.79588001734407		A1AR bioactivity dataset
LUF7119	Nc1ncc(c2cccc(O)c2)c(n1)c3ccccc3	6.84163750790475		A1AR bioactivity dataset
LUF7008	Cc1cccc(c1)c2cnc(N)nc2c3ccccc3	6.94309514866353		A1AR bioactivity dataset
LUF7009	Nc1ncc(c2cccc(Cl)c2)c(n1)c3ccccc3	7.25963731050576		A1AR bioactivity dataset
LUF7014	Nc1ncc(c2ccc(Cl)c(Cl)c2)c(n1)c3ccccc3	7.42021640338319		A1AR bioactivity dataset
LUF7112	Nc1ncc(c2ccc(O)c(O)c2)c(n1)c3ccccc3	7.93930215964639		A1AR bioactivity dataset
LUF6031	Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3	8.48280410205003		A1AR bioactivity dataset
LUF7044	Nc1ncc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3	9.34008379993015		A1AR bioactivity dataset
LUF7130	Nc1ncc(c2cccc(c2)C(F)(F)F)c(n1)c3ccccc3	7.86327943284359		A1AR bioactivity dataset
LUF5817	O=CNc1nc(cc(n1)c2ccccc2)c3ccccc3	7.70774392864352		A1AR bioactivity dataset
LUF7010	COc1ccc(cc1OC)c2cnc(N)nc2c3ccccc3	7.42021640338319		A1AR bioactivity dataset
LUF7102	COc1cccc(c1)c2cnc(N)nc2c3ccccc3	7.26520017041115		A1AR bioactivity dataset
LUF6042	Nc1nc(cc(n1)c2ccc3OCOc3c2)c4ccccc4	7.45842075605342		A1AR bioactivity dataset
LUF6842	Nc1nc(nc(n1)c2ccccc2)c3ccccc3	8.72124639904717		A1AR bioactivity dataset
CHEMBL2165803_1429244	Nc1nc(c2ccccc2)c3C(=O)c4ccc(cc4c3n1)C(F)(F)c5cccnc5	7.53		A1AR bioactivity dataset
CHEMBL1095999_628932	Nc1nc(c2occc2)c3C(=O)c4ccccc4c3n1	9.4		A1AR bioactivity dataset
LUF6024	Nc1nc(nc(c2ccccc2)c1C#N)c3ccccc3	7.96657624451305		A1AR bioactivity dataset
LUF7032	Nc1nc(nc(n1)c2cccc(O)c2)c3cccc(O)c3	8.53910215724345		A1AR bioactivity dataset
LUF7128	Cc1cccc(c1)c2nc(N)nc(n2)c3cccc(C)c3	7.60730304674033		A1AR bioactivity dataset
LUF7196	Nc1nc(nc(n1)c2cccc(Cl)c2)c3ccccc3	8.01772876696043		A1AR bioactivity dataset
LUF7152	Nc1nc(nc(n1)c2cccc(F)c2)c3cccc(F)c3	8.07058107428571		A1AR bioactivity dataset
LUF7153	Nc1nc(nc(n1)c2cccc(Cl)c2)c3cccc(Cl)c3	7.84163750790475		A1AR bioactivity dataset
CHEMBL1487093_910977	Nc1nc(nc(n1)c2ccccc2O)c3ccccc3	8.14		A1AR bioactivity dataset
CHEMBL1087185_629659	CN1CCN(CC1)C(=O)c2ccc3C(=O)c4c(nc(N)nc4c3c2)c5ccccc5	7.23		A1AR bioactivity dataset
CHEMBL2165805_1429246	C[C@@H]1CCC(C)N1Cc2ccc3C(=O)c4c(nc(N)nc4c3c2)c5ccccc5	7.43		A1AR bioactivity dataset
CHEMBL259164_427469	Nc1nc(c2ccccc2)c3ncn(C(=O)NCc4ccccc4)c3n1	7.22		A1AR bioactivity dataset
LUF6045	CCC(CC)C(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3	8.19314197048118		A1AR bioactivity dataset
LUF5778	CCCC(=O)Nc1nc(ns1)c2ccccc2	6.52724355068279		A1AR bioactivity dataset
LUF5773	O=C(Nc1nc(ns1)c2ccccc2)C3CCCC3	7.18375870000822		A1AR bioactivity dataset
LUF7286	Nc1nc(SCc2ccccc2)nc(n1)c3ccccc3	7.48148606012211		A1AR bioactivity dataset
CHEMBL2322917_1517070	Nc1nc(nc2cn(nc12)c3ccccc3)c4ccccc4	7.13		A1AR bioactivity dataset
CHEMBL2165801_1429242	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cnccc5Cl)cc4c3n1	9.3		A1AR bioactivity dataset
CHEMBL506101_471384	Nc1nc(c2occc2)c3nnn(Cc4ccsc4)c3n1	7.11		A1AR bioactivity dataset
LUF6048	O=C(Nc1nc(cc(n1)c2ccc3OCOc3c2)c4ccccc4)C5CCCC5	8.09366495819491		A1AR bioactivity dataset
LUF5900	CC(C)(C)C(=O)Nc1nc2c(CCc3ccccc23)s1	6.83863199776502		A1AR bioactivity dataset
CHEMBL223828_368947	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3ccccc3	6.72		A1AR bioactivity dataset
CHEMBL376920_368945	Cc1ccc(cc1)c2cc(nc(N)c2C#N)c3ccccc3	6.56		A1AR bioactivity dataset
CHEMBL412622_368938	Nc1nc(cc(c2ccc(F)cc2)c1C#N)c3ccccc3	7.23		A1AR bioactivity dataset
LUF5954	c1ccc(cc1)c2cc(c3ccccc3)c4nc[nH]c4n2	8.92081875395237		A1AR bioactivity dataset
CHEMBL3317555_1782191	Nc1ncnc2cn(nc12)c3ccccc3	7.1		A1AR bioactivity dataset
CHEMBL381729_346744	c1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2	8.39		A1AR bioactivity dataset
CHEMBL2165799_1429240	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cncc(F)c5)cc4c3n1	8.22		A1AR bioactivity dataset
CHEMBL2165808_1429249	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cncc(c5)C#N)cc4c3n1	8.28		A1AR bioactivity dataset
CHEMBL213425_356255	CC1=NN(Cc2ccccc2)C(=O)c3ncn4nc(cc4c13)c5ccccc5	6.98		A1AR bioactivity dataset
LUF6041	Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccc4OCOc4c3	8.73992861201492		A1AR bioactivity dataset
CHEMBL1221455_687881	Cc1noc(n1)c2sc(NC(=O)c3occc3)nc2c4ccccc4	6.57		A1AR bioactivity dataset
CHEMBL1221458_687884	CC(C)CC(=O)Nc1nc(c2ccccc2)c(s1)c3onc(C)n3	7.57		A1AR bioactivity dataset
CHEMBL1222371_688807	CC(C)CC(=O)Nc1nc(c2ccccc2)c(s1)c3nocn3	7.11		A1AR bioactivity dataset
CHEMBL1222304_688739	CC(C)CC(=O)Nc1nc(c2ccccc2)c(s1)c3noc(C)n3	7.09		A1AR bioactivity dataset
CHEMBL1222369_688805	O=C(Nc1nc(c2ccccc2)c(s1)c3nocn3)c4occc4	6.64		A1AR bioactivity dataset
LUF5738	CCC(CC)C(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.56703070912559		A1AR bioactivity dataset
LUF5823	CCCNC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	6.93930215964639		A1AR bioactivity dataset
LUF5752	CC(C)CC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.60032627851896		A1AR bioactivity dataset
LUF5881	CCC(C)C(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	7.82681373158773		A1AR bioactivity dataset
LUF5824	CC(C)NC(=O)Nc1nc(cc(n1)c2ccccc2)c3ccccc3	6.70774392864352		A1AR bioactivity dataset
LUF5728	Clc1cccc(c1)C(=O)Nc2nc(cs2)c3ccccc3	7.06550154875643		A1AR bioactivity dataset
LUF7136	Clc1cccc(c1)c2cnc(NC3CCCC3)nc2c4ccccc4	7.02733440773389		A1AR bioactivity dataset
LUF6035	Brc1c(nc(NC(=O)C2CCCC2)nc1c3ccccc3)c4ccccc4	8.62342304294349		A1AR bioactivity dataset
LUF6076	Cc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(C#N)c(n2)c4ccccc4	6.92811799269387		A1AR bioactivity dataset
LUF6040	O=C(Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3)C4CCCC4	8.93554201077308		A1AR bioactivity dataset
CHEMBL1221506_687933	CCn1nnc(n1)c2sc(NC(=O)C3CC3)nc2c4ccccc4	6.68		A1AR bioactivity dataset
LUF6044	CCCC(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3	8.53313237964589		A1AR bioactivity dataset
CHEMBL2165807_1429248	Nc1nc(c2ccccc2)c3C(=O)c4ccc(Cc5cccnc5)cc4c3n1	8.62		A1AR bioactivity dataset
LUF7260	O[C@@H]1CC[C@H](CC1)Nc2ncc(c3cccc(Cl)c3)c(n2)c4ccccc4	7.51712641639125		A1AR bioactivity dataset
LUF5976	Nc1nc(cc(c2ccccc2)c1C#N)c3ccccc3	7.86012091359876		A1AR bioactivity dataset
LUF7134	Nc1nc(nc(n1)c2ccccc2F)c3ccccc3F	7.54211810326601		A1AR bioactivity dataset
CHEMBL261085_432263	O=C(Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3)C4CC4	8.03		A1AR bioactivity dataset
CHEMBL592679_597391	Cc1ccc(cc1)C(=O)c2sc(NC(=O)c3ccccc3)nc2c4ccccc4	7.24		A1AR bioactivity dataset
LUF6046	CC(C)C(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccccc3	8.54211810326601		A1AR bioactivity dataset
LUF7558	O[C@@H]1CC[C@H](CC1)Nc2ncc(c3ccc(O)c(Cl)c3)c(n2)c4ccccc4	8.86012091359876		A1AR bioactivity dataset
LUF5724	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccc3	7.65757731917779		A1AR bioactivity dataset
LUF7035	Nc1nc(nc(n1)c2ccccc2O)c3ccccc3O	8.03479829897409		A1AR bioactivity dataset
LUF7253	CCCC(=O)Nc1ncc(c2cccc(Cl)c2)c(n1)c3ccccc3	6.97469413473523		A1AR bioactivity dataset
CHEMBL2165806_1429247	Nc1nc(c2ccccc2)c3C(=O)c4ccc(CN5C6CCC5CC6)cc4c3n1	6.65		A1AR bioactivity dataset
CHEMBL1795496_1158536	Nc1nc2c(Br)cccc2c3cn(nc13)c4ccccc4	6.52		A1AR bioactivity dataset
CHEMBL194728_329537	Cn1c(nc2c(N)ncnc12)n3nccn3	9.4		A1AR bioactivity dataset
CHEMBL1795497_1158537	Nc1nc2c(O)cccc2c3cn(nc13)c4ccccc4	7		A1AR bioactivity dataset
CHEMBL2024119_1339505	Cc1cc(cc(n1)C(F)(F)F)c2nnc(N)nc2c3ccccc3	7.505		A1AR bioactivity dataset
CHEMBL16687_18409	Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4	8.355		A1AR bioactivity dataset
CHEMBL256548_424897	CN(C)Cc1cc(C)ccc1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C	6.57		A1AR bioactivity dataset
CHEMBL1935754_1273236	Nc1nc2cnn(CCc3ccccc3)c2c4nc(nn14)c5occc5	7.48		A1AR bioactivity dataset
CHEMBL258006_427139	Nc1nc(c2cccs2)c3cnn(Cc4ccccc4F)c3n1	6.71		A1AR bioactivity dataset
CHEMBL257757_427285	Nc1nc(c2occc2)c3cnn(Cc4cccc(Cl)c4)c3n1	6.69		A1AR bioactivity dataset
CHEMBL403252_427187	Nc1nc(c2occc2)c3cnn(Cc4ccccc4F)c3n1	6.58		A1AR bioactivity dataset
CHEMBL342059_238513	Cn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	7		A1AR bioactivity dataset
CHEMBL423934_239176	CCCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	6.61		A1AR bioactivity dataset
CHEMBL359044_239616	CC(C)CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	7		A1AR bioactivity dataset
CHEMBL572601_569717	CCCCn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1	7.59		A1AR bioactivity dataset
CHEMBL1935746_1273228	Nc1nc2cn(CCCc3ccccc3)cc2c4nc(nn14)c5occc5	7.75		A1AR bioactivity dataset
CHEMBL1935752_1273234	Cn1ncc2nc(N)n3nc(nc3c12)c4occc4	8		A1AR bioactivity dataset
CHEMBL467035_472282	Nc1nc(c2occc2)c3nnn(CC4CCCCC4)c3n1	6.86		A1AR bioactivity dataset
CHEMBL141154_230749	CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	6.6		A1AR bioactivity dataset
CHEMBL572386_569725	Clc1cccc(CC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)c1	7.88		A1AR bioactivity dataset
CHEMBL165620_275392	CCCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	6.5		A1AR bioactivity dataset
CHEMBL138332_230757	CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	7.52		A1AR bioactivity dataset
CHEMBL350830_275395	CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n4nc(nc24)c5occc5)n1	6.52		A1AR bioactivity dataset
CHEMBL424161_275114	CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	6.52		A1AR bioactivity dataset
CHEMBL1087189_629001	Nc1nc(c2ccccc2)c3C(=O)c4ccc(CN5CCCC5)cc4c3n1	7.77		A1AR bioactivity dataset
CHEMBL402409_427145	Nc1nc(c2occc2)c3cnn(Cc4c(F)cccc4F)c3n1	6.89		A1AR bioactivity dataset
CHEMBL407049_427337	Nc1nc(c2occc2)c3cnn(CCCc4ccccc4)c3n1	7.77		A1AR bioactivity dataset
CHEMBL414620_239174	CC(C)(C)n1cc2c(nc(N)n3nc(nc23)c4occc4)n1	6.76		A1AR bioactivity dataset
CHEMBL423542_230755	Nc1nc2nn(CCCc3ccccc3)cc2c4nc(nn14)c5occc5	8.52		A1AR bioactivity dataset
LUF_5456	Nc1nc(NCc2cccc(Cl)c2)nc3nc(nn13)c4occc4	7.50031291738159		A1AR bioactivity dataset
CHEMBL573779_568993	CCn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1	6.83		A1AR bioactivity dataset
CHEMBL401895_424882	CN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	7.31		A1AR bioactivity dataset
CHEMBL576185_568641	CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n4nc(nc24)c5occc5)n1	7.86		A1AR bioactivity dataset
CHEMBL2181160_1441982	Cn1cc2c(nc(NC3CCCC3)n4nc(nc24)c5occc5)n1	7.1		A1AR bioactivity dataset
CHEMBL2181161_1441983	Cn1cc2c(nc(NC3CCCCC3)n4nc(nc24)c5occc5)n1	6.78		A1AR bioactivity dataset
CHEMBL2181162_1441984	Cn1cc2c(nc(NC3CCCCCC3)n4nc(nc24)c5occc5)n1	6.65		A1AR bioactivity dataset
CHEMBL2180906_1441726	Cn1cc2c(nc(NC(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.77		A1AR bioactivity dataset
CHEMBL462488_471376	Nc1nc(c2occc2)c3nnn(Cc4cccc(Cl)c4)c3n1	7.12		A1AR bioactivity dataset
CHEMBL467245_472285	Nc1nc(c2occc2)c3nnn(Cc4cc(F)ccc4F)c3n1	7.01		A1AR bioactivity dataset
CHEMBL1935755_1273237	Nc1nc2cnn(CCCc3ccccc3)c2c4nc(nn14)c5occc5	7.07		A1AR bioactivity dataset
CHEMBL1935745_1273227	Nc1nc2cn(CCc3ccccc3)cc2c4nc(nn14)c5occc5	8.37		A1AR bioactivity dataset
CHEMBL137950_230877	Clc1cccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)c1	6.6		A1AR bioactivity dataset
CHEMBL574775_568990	CCCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	7.1		A1AR bioactivity dataset
CHEMBL572419_569000	O=C(Cc1ccsc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6	7.64		A1AR bioactivity dataset
CHEMBL578008_568985	CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1	6.73		A1AR bioactivity dataset
CHEMBL467246_472286	Nc1nc(c2occc2)c3nnn(Cc4c(F)cccc4F)c3n1	7.38		A1AR bioactivity dataset
CHEMBL1089887_622883	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccc(Cl)cc5	6.69		A1AR bioactivity dataset
CHEMBL1093432_622823	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccc(F)cc5	7.41		A1AR bioactivity dataset
CHEMBL134566_224681	O=C(Cc1ccccc1)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6	7.13		A1AR bioactivity dataset
CHEMBL1935760_1273242	Cn1cc2nc(N)n3nc(nc3c2n1)c4occc4	7.52		A1AR bioactivity dataset
CHEMBL574263_569706	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(cc3)C(F)(F)F)n4nc(nc24)c5occc5)n1	7.32		A1AR bioactivity dataset
CHEMBL138593_225083	O=C(COc1ccccc1)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6	7.3		A1AR bioactivity dataset
LUF6370	Nc1nc(cc(c2ccc(OCCCCCCN3CCc4c(C3)sc(N)c4C(=O)c5ccc(Cl)c(Cl)c5)cc2)c1C#N)c6ccccc6	8.01502287358451		A1AR bioactivity dataset
CHEMBL435022_224970	CC(C)CCn1cc2c(nc(NC(=O)COc3ccccc3)n4nc(nc24)c5occc5)n1	7.26		A1AR bioactivity dataset
CHEMBL3798754_2083690	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4)cc3n2	6.87		A1AR bioactivity dataset
CHEMBL1935761_1273243	CCCn1cc2nc(N)n3nc(nc3c2n1)c4occc4	7.66		A1AR bioactivity dataset
CHEMBL1935753_1273235	CCCn1ncc2nc(N)n3nc(nc3c12)c4occc4	7.85		A1AR bioactivity dataset
CHEMBL16867_18414	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5occc5	9		A1AR bioactivity dataset
CHEMBL467244_472283	Nc1nc(c2occc2)c3nnn(Cc4cccc(F)c4F)c3n1	6.96		A1AR bioactivity dataset
CHEMBL461857_471446	Cc1oc(cc1)c2nc(N)nc3c2nnn3Cc4ccccc4F	7.72		A1AR bioactivity dataset
CHEMBL574489_569716	CCCCn1cc2c(nc(NC(=O)Cc3cccs3)n4nc(nc24)c5occc5)n1	7.15		A1AR bioactivity dataset
CHEMBL2377233_1559078	Cc1csc(n1)c2nc(N)c3cc(Cc4ccccc4F)sc3n2	7.54		A1AR bioactivity dataset
CHEMBL2377229_1559074	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ocnc4	6.98		A1AR bioactivity dataset
CHEMBL2377088_1558932	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4ccccc4	6.82		A1AR bioactivity dataset
CHEMBL2377109_1558953	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4oc(C)cc4	6.91		A1AR bioactivity dataset
CHEMBL2377103_1558947	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cnccn4	7.04		A1AR bioactivity dataset
CHEMBL186322_312146	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccc(Cl)cc5)CC4	6.66		A1AR bioactivity dataset
CHEMBL1927432_1268388	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(Cc5ccc(Br)cc5)CC4	7.06		A1AR bioactivity dataset
CHEMBL2377092_1558936	Nc1nc(nc2sc(Cc3ccccc3Cl)cc12)c4cccc(c4)C#N	7.61		A1AR bioactivity dataset
CHEMBL2377097_1558941	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccc(F)c4	6.91		A1AR bioactivity dataset
CHEMBL2377114_1558958	CC(C)c1oc(cc1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.55		A1AR bioactivity dataset
CHEMBL2377113_1558957	CCc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.65		A1AR bioactivity dataset
CHEMBL256332_424892	Cc1oc(cc1)c2nc(NC(=O)COc3cc(F)cc(CN4CCCC4)c3)cc(n2)n5nc(C)cc5C	6.92		A1AR bioactivity dataset
CHEMBL2377239_1559084	Cc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.53		A1AR bioactivity dataset
CHEMBL3222095_1728512	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4nc(C)cs4	6.52		A1AR bioactivity dataset
CHEMBL2377110_1558954	Cc1oc(cc1)c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2	7.58		A1AR bioactivity dataset
CHEMBL3217866_1724240	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4cccc(c4)C#N	6.68		A1AR bioactivity dataset
CHEMBL3222072_1728488	CC(C)c1oc(cc1)c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2	6.85		A1AR bioactivity dataset
CHEMBL3222062_1728478	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4occc4	7		A1AR bioactivity dataset
CHEMBL3222070_1728486	CCc1oc(cc1)c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2	6.72		A1AR bioactivity dataset
CHEMBL3217867_1724241	Nc1nc(nc2sc(CN3CCCC3)cc12)c4cccc(c4)C#N	6.89		A1AR bioactivity dataset
CHEMBL3222066_1728482	Nc1nc(nc2sc(CN3CC=CC3)cc12)c4occc4	6.54		A1AR bioactivity dataset
CHEMBL3222058_1728474	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4occc4	6.82		A1AR bioactivity dataset
CHEMBL3222089_1728506	C[C@H]1CCC[C@@H](C)N1Cc2cc3c(N)nc(nc3s2)c4oc(Br)cc4	7.4		A1AR bioactivity dataset
CHEMBL3222084_1728501	Nc1nc(nc2sc(CN3CCC=CC3)cc12)c4oc(Cl)cc4	6.72		A1AR bioactivity dataset
CHEMBL3222086_1728503	Nc1nc(nc2sc(CN3CCC(F)(F)C3)cc12)c4oc(Cl)cc4	6.61		A1AR bioactivity dataset
CHEMBL3217800_1728500	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4oc(Cl)cc4	6.73		A1AR bioactivity dataset
LUF6836	N#Cc1c(SCCN2CCCCC2)nc(cc1c3ccccc3)c4ccccc4	7.03151705144606		A1AR bioactivity dataset
CHEMBL3222061_1728477	Nc1nc(nc2sc(CN3CCCC(F)(F)C3)cc12)c4occc4	6.54		A1AR bioactivity dataset
CHEMBL2070891_1361045	Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(cc4)C#N)CC3)n5nc(nc25)c6occc6)n1	6.78		A1AR bioactivity dataset
CHEMBL573327_569721	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n4nc(nc24)c5occc5)n1	7.65		A1AR bioactivity dataset
CHEMBL578005_570230	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n4nc(nc24)c5occc5)n1	7.29		A1AR bioactivity dataset
CHEMBL256547_424896	CN(C)Cc1ccccc1OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C	6.57		A1AR bioactivity dataset
CHEMBL573089_569712	CC(C)CCn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n4nc(nc24)c5occc5)n1	6.92		A1AR bioactivity dataset
LUF_5457	Nc1nc(NCc2ccc(Cl)c(Cl)c2)nc3nc(nn13)c4occc4	8.22914798835786		A1AR bioactivity dataset
CHEMBL575198_568992	CCn1cc2c(nc(NC(=O)Cc3ccsc3)n4nc(nc24)c5occc5)n1	6.81		A1AR bioactivity dataset
CHEMBL576153_569720	Clc1ccc(OCC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	7.15		A1AR bioactivity dataset
CHEMBL349716_275115	CCCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1	6.55		A1AR bioactivity dataset
CHEMBL573088_569710	Clc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.59		A1AR bioactivity dataset
CHEMBL404863_424901	CN(C)Cc1ccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc1	6.92		A1AR bioactivity dataset
CHEMBL144972_238844	Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c4nc(nn14)c5occc5	6.61		A1AR bioactivity dataset
CHEMBL16894_18402	CCCCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	7.85		A1AR bioactivity dataset
CHEMBL145623_239583	CC(=CCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1)C	8.27		A1AR bioactivity dataset
CHEMBL315150_137534	CC(C)CCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	8.7		A1AR bioactivity dataset
CHEMBL350042_274548	CCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n4nc(nc24)c5occc5)n1	6.52		A1AR bioactivity dataset
CHEMBL256331_424891	CN(C)Cc1cc(F)cc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1	6.85		A1AR bioactivity dataset
CHEMBL278605_29170	Nc1nc2c(cnn2CCCc3ccc(cc3)S(=O)(=O)O)c4nc(nn14)c5occc5	6.86		A1AR bioactivity dataset
CHEMBL1093430_622821	CCn1ncc2c1nc(N)n3nc(nc23)c4ccc(Cl)cc4	6.92		A1AR bioactivity dataset
CHEMBL344706_230878	CCCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	8		A1AR bioactivity dataset
CHEMBL3799848_2083695	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4Cl)cc3n2	7.22		A1AR bioactivity dataset
CHEMBL3797666_2083693	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4F)cc3n2	6.51		A1AR bioactivity dataset
CHEMBL2377228_1559073	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4occn4	6.51		A1AR bioactivity dataset
CHEMBL3798214_2083694	Cc1oc(cc1)c2nc(N)c3nn(Cc4cccc(F)c4)cc3n2	6.6		A1AR bioactivity dataset
CHEMBL137879_231245	CCn1cc2c(nc(N)n3nc(nc23)c4occc4)n1	8.3		A1AR bioactivity dataset
CHEMBL2377090_1558934	Nc1nc(nc2sc(Cc3ccccc3)cc12)c4cccc(c4)C#N	6.65		A1AR bioactivity dataset
CHEMBL2377084_1558928	Cc1nc(cs1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.58		A1AR bioactivity dataset
CHEMBL2377232_1559077	Cc1csc(n1)c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2	7.31		A1AR bioactivity dataset
LUF_5475	Nc1nc(NNc2ccccc2)nc3nc(nn13)c4occc4	7.07675598136972		A1AR bioactivity dataset
CHEMBL141550_238684	Clc1cccc(NC(=O)Nc2nc3ccc(Cl)cc3c4nc(nn24)c5occc5)c1	8.09		A1AR bioactivity dataset
CHEMBL3753690_2057905	C(Nc1nc(NC2CCCCC2)n3nc(nc3n1)c4occc4)c5ccccc5	7.19		A1AR bioactivity dataset
CHEMBL2413248_1574471	Nc1ccc2C(=C3C=CC(=N)C(=C3Oc2c1S(=O)(=O)O)S(=O)(=O)O)c4ccc(cc4C(=O)O)C(=O)NCCCCCCn5cc(CCCC(=O)Nc6nc7ccc(Cl)cc7c8nc(nn68)c9occc9)nn5	7.06		A1AR bioactivity dataset
CHEMBL165560_274550	CCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n4nc(nc24)c5occc5)n1	6.6		A1AR bioactivity dataset
CHEMBL513519_488955	Nc1nc(cc(c2ccc(Cl)c(Cl)c2)c1C#N)c3occc3	7.17		A1AR bioactivity dataset
CHEMBL3087706_1605186	CCCn1c(nc2c(N)ncnc12)c3occc3	7.72		A1AR bioactivity dataset
LUF_5453	Nc1nc(Nc2ccccc2)nc3nc(nn13)c4occc4	8.1505805862031		A1AR bioactivity dataset
CHEMBL3797433_2083676	Cc1oc(cc1)c2nc(N)c3nn(cc3n2)c4ccccc4	7.38		A1AR bioactivity dataset
CHEMBL461650_471382	Nc1nc(c2occc2)c3nnn(Cc4occc4)c3n1	7.11		A1AR bioactivity dataset
CHEMBL460799_471383	Nc1nc(c2occc2)c3nnn(Cc4cccs4)c3n1	6.93		A1AR bioactivity dataset
CHEMBL3798383_2083689	Nc1nc(nc2cn(Cc3ccccc3O)nc12)c4occc4	6.62		A1AR bioactivity dataset
CHEMBL3234955_1733473	Nc1nc(SCc2csc(n2)c3ccc(I)cc3)nc(c4ccc5OCOc5c4)c1C#N	8		A1AR bioactivity dataset
LUF6934	Nc1nc(SCc2csc(n2)c3ccc(Cl)cc3)nc(c4ccc5OCOc5c4)c1C#N	8.4089353929735		A1AR bioactivity dataset
CHEMBL3234949_1733467	Nc1nc(SCc2csc(n2)c3ccc(F)cc3)nc(c4ccc5OCOc5c4)c1C#N	8.17		A1AR bioactivity dataset
CHEMBL3234947_1733465	Nc1nc(SCc2coc(n2)c3ccc(F)cc3)nc(c4ccc5OCOc5c4)c1C#N	7.7		A1AR bioactivity dataset
CHEMBL359379_238233	COc1ccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c5nc(nn25)c6occc6)cc1	6.59		A1AR bioactivity dataset
CHEMBL3234954_1733472	Nc1nc(SCc2csc(n2)c3ccc(Br)cc3)nc(c4ccc5OCOc5c4)c1C#N	8.28		A1AR bioactivity dataset
CHEMBL562421_559906	Nc1nc(NC(=O)c2ccccc2F)c(c(n1)c3occc3)[N+](=O)[O-]	6.51		A1AR bioactivity dataset
CHEMBL118923_197514	Cn1cc2c(nc(NC(=O)Nc3ccncc3)n4nc(nc24)c5occc5)n1	6.51714285714286		A1AR bioactivity dataset
LUF7416	Nc1nc(SCCC(=O)c2ccc(cc2)[N+](=O)[O-])nc(n1)c3ccccc3	7.0268721464003		A1AR bioactivity dataset
CHEMBL578224_568986	Cn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.86		A1AR bioactivity dataset
CHEMBL3314876_1781601	CCOC(=O)c1cnc(N)n2nc(nc12)c3occc3	6.73		A1AR bioactivity dataset
CHEMBL2181152_1441974	CC[C@@H](C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.78		A1AR bioactivity dataset
CHEMBL2069325_1361200	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCCc4ccccc4)n5nc(nc25)c6occc6)n1	6.74		A1AR bioactivity dataset
CHEMBL2071045_1361201	Cn1cc2c(nc(NC(=O)NC3CCN(CC3)C(=O)NCCCc4ccccc4)n5nc(nc25)c6occc6)n1	6.95		A1AR bioactivity dataset
LUF6945	Nc1nc(SCc2csc(n2)c3cccc(Cl)c3)nc(c4ccc5OCOc5c4)c1C#N	7.33724216831843		A1AR bioactivity dataset
CHEMBL3234948_1733466	Nc1nc(SCc2coc(n2)c3cccc(F)c3)nc(c4ccc5OCOc5c4)c1C#N	7.82		A1AR bioactivity dataset
CHEMBL3234958_1733476	Nc1nc(SCc2csc(n2)c3ccccc3Cl)nc(c4ccc5OCOc5c4)c1C#N	7.13		A1AR bioactivity dataset
CHEMBL3234950_1733468	Nc1nc(SCc2csc(n2)c3cccc(F)c3)nc(c4ccc5OCOc5c4)c1C#N	7.85		A1AR bioactivity dataset
CHEMBL3234959_1733477	Nc1nc(SCc2csc(n2)c3ccccc3F)nc(c4ccc5OCOc5c4)c1C#N	7.92		A1AR bioactivity dataset
CHEMBL3087717_1605197	Nc1ncnc2c1nc(c3occc3)n2CCO	7.16		A1AR bioactivity dataset
CHEMBL402172_427283	Cc1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1	6.6		A1AR bioactivity dataset
CHEMBL403470_427190	Nc1ccccc1Cn2ncc3c(nc(N)nc23)c4occc4	6.5		A1AR bioactivity dataset
CHEMBL349611_275346	CCCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n4nc(nc24)c5occc5)n1	6.7		A1AR bioactivity dataset
CHEMBL258181_427191	Nc1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1	6.91		A1AR bioactivity dataset
CHEMBL351075_274614	CCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n4nc(nc24)c5occc5)n1	6.52		A1AR bioactivity dataset
CHEMBL3800254_2083697	Cc1oc(cc1)c2nc(N)c3nn(Cc4cccc(O)c4)cc3n2	7.19		A1AR bioactivity dataset
LUF_5459	Cc1ccc(CNc2nc(N)n3nc(nc3n2)c4occc4)cc1	7.10402526764094		A1AR bioactivity dataset
CHEMBL1090576_623029	Fc1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	8.49		A1AR bioactivity dataset
CHEMBL576351_568995	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(cc3)c4ccccc4)n5nc(nc25)c6occc6)n1	7.07		A1AR bioactivity dataset
CHEMBL1090577_623030	Clc1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	10.52		A1AR bioactivity dataset
CHEMBL513661_472284	Nc1nc(c2occc2)c3nnn(Cc4ccc(F)cc4F)c3n1	6.93		A1AR bioactivity dataset
CHEMBL1093203_623097	Ic1ccc(cc1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	8.21		A1AR bioactivity dataset
CHEMBL2181154_1441976	CCCCCC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.61		A1AR bioactivity dataset
CHEMBL576567_569004	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1	6.85		A1AR bioactivity dataset
CHEMBL2181155_1441977	CCCCCCC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.58		A1AR bioactivity dataset
CHEMBL541455_224752	O=C(Cc1ccccc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6	6.905		A1AR bioactivity dataset
CHEMBL256344_427142	Nc1nc(c2occc2)c3cnn(Cc4ccc(cc4)C(F)(F)F)c3n1	7.33		A1AR bioactivity dataset
CHEMBL3799921_2083696	Cc1oc(cc1)c2nc(N)c3nn(Cc4ccccc4O)cc3n2	6.96		A1AR bioactivity dataset
CHEMBL341777_224967	O=C(COc1ccccc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6	7.7		A1AR bioactivity dataset
CHEMBL348975_275493	CCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n4nc(nc24)c5occc5)n1	6.58		A1AR bioactivity dataset
CHEMBL577135_569711	CCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n5nc(nc25)c6occc6)n1	6.8		A1AR bioactivity dataset
CHEMBL168018_276123	CCCn1cc2c(nc(NC(=O)Nc3ccccc3)n4nc(nc24)c5occc5)n1	6.75		A1AR bioactivity dataset
LUF7373	Nc1nc(SCCC(=O)c2cccc(c2)C(F)(F)F)nc(n1)c3ccccc3	7.16115090926274		A1AR bioactivity dataset
LUF6852	Nc1nc(SCc2coc(n2)c3ccc(Cl)cc3)nc(c4ccc5OCOc5c4)c1C#N	7.39794000867204		A1AR bioactivity dataset
CHEMBL3234942_1733460	Nc1nc(SCc2csc(n2)c3ccc(Cl)cc3)nc(c4ccc(OC(F)(F)F)cc4)c1C#N	6.73		A1AR bioactivity dataset
CHEMBL3234938_1733456	Nc1nc(SCc2csc(n2)c3ccc(Cl)cc3)nc(c4ccccc4)c1C#N	8.05		A1AR bioactivity dataset
LUF7425	Nc1nc(SC2CCc3cc(Cl)ccc23)nc(n1)c4ccccc4	7.10292299679058		A1AR bioactivity dataset
CHEMBL573771_568997	O=C(Cc1ccc(cc1)c2ccccc2)Nc3nc4nn(CCc5ccccc5)cc4c6nc(nn36)c7occc7	7.07		A1AR bioactivity dataset
CHEMBL135719_224479	O=C(Cc1cccc2ccccc12)Nc3nc4nn(CCc5ccccc5)cc4c6nc(nn36)c7occc7	7.05		A1AR bioactivity dataset
CHEMBL1090578_623031	Clc1cccc(c1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	9.72		A1AR bioactivity dataset
CHEMBL1093479_623098	Ic1cccc(c1)N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	8.58		A1AR bioactivity dataset
CHEMBL166684_275973	CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n4nc(nc24)c5occc5)n1	6.55		A1AR bioactivity dataset
CHEMBL164647_276167	CCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n4nc(nc24)c5occc5)n1	6.52		A1AR bioactivity dataset
LUF7374	Nc1nc(SCCC(=O)c2ccccc2Cl)nc(n1)c3ccccc3	7.13194363817696		A1AR bioactivity dataset
LUF7297	Nc1nc(SCCCc2ccccc2Cl)nc(n1)c3ccccc3	7.28149831113273		A1AR bioactivity dataset
LUF7414	Nc1nc(SC2CCc3c(Br)cccc23)nc(n1)c4ccccc4	7.32148162095988		A1AR bioactivity dataset
CHEMBL575205_569006	O=C(Cc1ccc2ccccc2c1)Nc3nc4nn(CCc5ccccc5)cc4c6nc(nn36)c7occc7	7.24		A1AR bioactivity dataset
CHEMBL573780_568996	O=C(Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5occc5)C(c6ccccc6)c7ccccc7	6.94		A1AR bioactivity dataset
LUF6098	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3occc3	7.31515463835559		A1AR bioactivity dataset
LUF_5443	CSc1nc(N)n2nc(nc2n1)c3occc3	7.24872089601666		A1AR bioactivity dataset
CHEMBL2180911_1441731	CCC(CO)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.66		A1AR bioactivity dataset
CHEMBL1093018_623096	Ic1ccccc1N2C(=S)Sc3c2ncn4nc(nc34)c5occc5	9.4		A1AR bioactivity dataset
CHEMBL198441_331866	Cc1cc(Cl)cc2[nH]c(nc12)c3cnc4ccccc4n3	8.44		A1AR bioactivity dataset
LUF6149	Cc1sc(N)c(C(=O)c2ccc(cc2)C3(N=N3)C(F)(F)F)c1C	7.06550154875643		A1AR bioactivity dataset
LUF_5564	CCCn1c(Br)nc2c(NC3CCCC3)ncnc12	7.48280410205003		A1AR bioactivity dataset
LUF_5566	Brc1nc2c(NC3CCCC3)ncnc2n1CC=C	7.45222529461218		A1AR bioactivity dataset
LUF_5561	Cn1c(Br)nc2c(NC3CCCC3)ncnc12	7.58120578088224		A1AR bioactivity dataset
CHEMBL2181151_1441973	CC[C@H](C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.89		A1AR bioactivity dataset
CHEMBL2181150_1441972	CCC(C)Nc1nc2nn(C)cc2c3nc(nn13)c4occc4	6.88		A1AR bioactivity dataset
CHEMBL449469_472212	Cc1cnc(s1)c2nc(N)nc3c2nnn3Cc4ccccc4F	7.07		A1AR bioactivity dataset
CHEMBL505787_472211	Cc1csc(n1)c2nc(N)nc3c2nnn3Cc4ccccc4F	6.69		A1AR bioactivity dataset
CHEMBL2181140_1441962	CC(CCc1ccccc1)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5	6.88		A1AR bioactivity dataset
CHEMBL575197_568991	O=C(Cc1cccs1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6	7.73		A1AR bioactivity dataset
CHEMBL572906_568643	CCCCn1cc2c(nc(NC(=O)C(c3ccccc3)c4ccccc4)n5nc(nc25)c6occc6)n1	6.89		A1AR bioactivity dataset
CHEMBL575605_569715	O=C(Cc1ccc2ccccc2c1)Nc3nc4nn(CCCc5ccccc5)cc4c6nc(nn36)c7occc7	6.62		A1AR bioactivity dataset
CHEMBL575855_569709	O=C(Nc1nc2nn(CCCc3ccccc3)cc2c4nc(nn14)c5occc5)C(c6ccccc6)c7ccccc7	6.51		A1AR bioactivity dataset
CHEMBL88147_142294	Clc1ccc2nc(NC(=O)Cc3ccccc3)n4nc(nc4c2c1)c5occc5	6.64		A1AR bioactivity dataset
CHEMBL132806_224751	CC(C)CCn1cc2c(nc(NC(=O)Cc3ccccc3)n4nc(nc24)c5occc5)n1	6.7		A1AR bioactivity dataset
CHEMBL517278_471445	Nc1nc(c2occc2)c3nnn(Cc4ccccc4F)c3n1	6.98		A1AR bioactivity dataset
CHEMBL1935768_1273250	Cn1ncc2nc(NC3CCCCC3)n4nc(nc4c12)c5occc5	7.92		A1AR bioactivity dataset
CHEMBL511405_472214	Nc1nc(c2cccs2)c3nnn(Cc4ccccc4F)c3n1	6.81		A1AR bioactivity dataset
CHEMBL1935763_1273245	Nc1nc2cn(CCCc3ccccc3)nc2c4nc(nn14)c5occc5	8.15		A1AR bioactivity dataset
CHEMBL2181159_1441981	Cn1cc2c(nc(NC3CCC3)n4nc(nc24)c5occc5)n1	6.77		A1AR bioactivity dataset
CHEMBL516800_471457	Nc1ccc(Cn2nnc3c(nc(N)nc23)c4occc4)c(F)c1	6.72		A1AR bioactivity dataset
CHEMBL142562_238160	Clc1cccc(NC(=O)Nc2nc3n[nH]cc3c4nc(nn24)c5occc5)c1	6.62		A1AR bioactivity dataset
CHEMBL1076562_612960	Brc1ccc(NC(=O)C2CC2)nc1c3occc3	6.55		A1AR bioactivity dataset
CHEMBL3314892_1781617	CCOC(=O)c1cnc(NC2CC2)n3nc(nc13)c4occc4	7.22		A1AR bioactivity dataset
CHEMBL3314904_1781629	CCOC(=O)c1cnc(NC2CCCCCC2)n3nc(nc13)c4occc4	6.64		A1AR bioactivity dataset
CHEMBL3314893_1781618	CCOC(=O)c1cnc(NC2CCCC2)n3nc(nc13)c4occc4	7.46		A1AR bioactivity dataset
CHEMBL534936_549360	Cn1cc2c(nc(NC(=O)Nc3ccccn3)n4nc(nc24)c5occc5)n1	6.63		A1AR bioactivity dataset
CHEMBL3314911_1781636	CCOC(=O)c1cnc(NC2CCCCC2)n3nc(nc13)c4occc4	6.85		A1AR bioactivity dataset
CHEMBL468633_476369	CCn1c(Br)nc2c(N)ncnc12	6.55		A1AR bioactivity dataset
LUF6720	CC(C)n1cnc2c(NCc3cccc(c3)C(F)(F)F)ncnc12	7.4089353929735		A1AR bioactivity dataset
CHEMBL3234937_1733455	CC(=O)Nc1ccc(cc1)c2nc(SCc3csc(n3)c4ccc(Cl)cc4)nc(N)c2C#N	7.85		A1AR bioactivity dataset
CHEMBL3234961_1733479	Nc1nc(SCc2csc(n2)c3ccc(cc3)[N+](=O)[O-])nc(c4ccc5OCOc5c4)c1C#N	7.96		A1AR bioactivity dataset
CHEMBL534489_549353	Cn1cc2c(nc(NC(=O)Nc3cccnc3)n4nc(nc24)c5occc5)n1	6.625		A1AR bioactivity dataset
CHEMBL2181158_1441980	Cn1cc2c(nc(NC3CC3)n4nc(nc24)c5occc5)n1	6.68		A1AR bioactivity dataset
CHEMBL3314903_1781628	CCOC(=O)c1cnc(NC2CCC2)n3nc(nc13)c4occc4	7.12		A1AR bioactivity dataset
CHEMBL508451_472287	Nc1nc(c2occc2)c3nnn(Cc4cccc(c4)[N+](=O)[O-])c3n1	6.64		A1AR bioactivity dataset
LUF_5560	CC[C@H](Cc1sccc1Cl)Nc2ncnc3c2ncn3CC=C	6.68193666503724		A1AR bioactivity dataset
CHEMBL198054_331782	CSc1cccc2[nH]c(nc12)c3cnc4ccccc4n3	8.68		A1AR bioactivity dataset
LUF7017	Clc1cccc(c1)c2nc(NC(=O)C3CCCC3)nc(n2)c4cccc(Cl)c4	8.03621217265444		A1AR bioactivity dataset
LUF7188	CCNc1nc(SCc2csc(n2)c3ccc(Cl)cc3)nc(c4ccc5OCOc5c4)c1C#N	7.82390874094432		A1AR bioactivity dataset
CHEMBL1170134_647357	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCOCC4)sc12	6.8		A1AR bioactivity dataset
CHEMBL1760900_1138177	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)N3CCC(CC3)c4cccc(c4)C(F)(F)F)sc12	8.3		A1AR bioactivity dataset
LUF7195	Clc1ccc(cc1)c2nc(CSc3nc(NCC#C)c(C#N)c(n3)c4ccc5OCOc5c4)cs2	7.2839966563652		A1AR bioactivity dataset
CHEMBL594455_591907	CC(C)n1ccnc1CNC(=O)c2cc(nc(N)n2)c3oc(C)cc3	6.57		A1AR bioactivity dataset
CHEMBL561163_558124	Nc1nc(NC(=O)c2ccccc2OC(F)(F)F)c(c(n1)c3occc3)[N+](=O)[O-]	6.53		A1AR bioactivity dataset
CHEMBL255911_424879	O=C(COc1cccc(c1)C#N)Nc2cc(nc(n2)c3ccccn3)c4nccs4	7.06		A1AR bioactivity dataset
CHEMBL610738_591811	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3nc(C)ccc3C	7.11		A1AR bioactivity dataset
LUF_5565	CCCn1c(OC)nc2c(NC3CCCC3)ncnc12	6.56863623584101		A1AR bioactivity dataset
LUF_5602	CCOc1nc2c(NC3CCCC3)ncnc2n1C	6.97469413473523		A1AR bioactivity dataset
LUF_5606	CCSc1nc2c(NC3CCCC3)ncnc2n1C	6.64975198166584		A1AR bioactivity dataset
LUF7168	Clc1ccc(cc1)c2nc(CSc3nc(NC4CC4)c(C#N)c(n3)c5ccc6OCOc6c5)cs2	7.52143350440616		A1AR bioactivity dataset
CHEMBL1290001_716413	O=C(COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)NC5(CC5)c6ccccc6	7.89		A1AR bioactivity dataset
CHEMBL260719_427487	C1CC1c2nc(c3nccs3)c4sccc4n2	6.59		A1AR bioactivity dataset
CHEMBL260146_427338	Nc1nc(c2occc2)c3cnn(C(=O)NCc4ccccc4)c3n1	7.89		A1AR bioactivity dataset
CHEMBL3752621_2057890	O=C(Nc1ccccc1)Nc2nc(NCc3ccccc3)nc4nc(nn24)c5occc5	6.51		A1AR bioactivity dataset
CHEMBL611020_591832	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccc(C)c(C)n3	7.05		A1AR bioactivity dataset
CHEMBL609308_591812	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cc(C)cc(C)n3	7.24		A1AR bioactivity dataset
LUF7189	Nc1nc(nc(n1)c2cccc(OCc3csc(n3)c4ccc(Cl)cc4)c2)c5ccccc5	7.34872198600186		A1AR bioactivity dataset
CHEMBL1079801_612961	O=C(Nc1ccc(C#N)c(n1)c2occc2)C3CC3	6.54		A1AR bioactivity dataset
CHEMBL595365_591920	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cc(C)on3	6.52		A1AR bioactivity dataset
LUF_5604	CCCOc1nc2c(NC3CCCC3)ncnc2n1C	6.62893213772826		A1AR bioactivity dataset
LUF_5461	C[C@H](Nc1nc(N)n2nc(nc2n1)c3occc3)c4ccccc4	7.39469495385889		A1AR bioactivity dataset
CHEMBL3764081_2068979	Nc1nc(C(=O)NCc2cncc3ccccc23)c4cccc(F)c4n1	7.11		A1AR bioactivity dataset
CHEMBL3764552_2068981	Nc1nc(C(=O)NCc2ccc3ccccc3n2)c4cccc(F)c4n1	7.11		A1AR bioactivity dataset
CHEMBL1172442_648187	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N(C)CCOC)sc12	6.75		A1AR bioactivity dataset
CHEMBL259442_427602	CN(C)c1nc(c2nc(C)c(C)s2)c3sccc3n1	6.6		A1AR bioactivity dataset
CHEMBL1760899_1138176	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)N3CCC(O)(CC3)c4cccc(c4)C(F)(F)F)sc12	7.72		A1AR bioactivity dataset
CHEMBL3753384_2057904	C1CCC(CC1)Nc2nc(NC3CCCCC3)n4nc(nc4n2)c5occc5	6.51		A1AR bioactivity dataset
CHEMBL611048_591921	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cscn3	7.14		A1AR bioactivity dataset
CHEMBL411034_427522	Nc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4Cl)c3n1	7.59		A1AR bioactivity dataset
CHEMBL260337_427334	OCCNc1nc(c2occc2)c3cnn(CCc4ccccc4)c3n1	6.76		A1AR bioactivity dataset
CHEMBL1760887_1138164	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@H]3CCN(C3)C(=O)c4cccc(c4)C(F)(F)F)sc12	6.92		A1AR bioactivity dataset
CHEMBL1760886_1138163	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(C3)C(=O)c4cccc(c4)C(F)(F)F)sc12	7		A1AR bioactivity dataset
LUF_5479	Nc1nc(NC(c2ccccc2)c3ccccc3)nc4nc(nn14)c5occc5	7.44369749923271		A1AR bioactivity dataset
CHEMBL611335_591863	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccc(C)n3C	6.78		A1AR bioactivity dataset
CHEMBL591235_597874	CCCN1C(=O)N(CCc2ccc(N)cc2)c3ncn(CCN(CC)CCO)c3C1=O	9.24		A1AR bioactivity dataset
CHEMBL255699_424875	Fc1cccc(OCC(=O)Nc2cc(nc(n2)c3ccccn3)c4nccs4)c1	6.75		A1AR bioactivity dataset
LUF_5476	CC(C)(C)C(=O)Nc1nc(NCc2ccccc2)nc3nc(nn13)c4occc4	7.39794000867204		A1AR bioactivity dataset
CHEMBL1171164_647671	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12	8.22		A1AR bioactivity dataset
LUF6828	Clc1ccc(cc1)c2cc(nc(SCc3ccncc3)c2C#N)c4ccccc4	6.97469413473523		A1AR bioactivity dataset
CHEMBL596308_591855	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccc[nH]3	6.57		A1AR bioactivity dataset
CHEMBL7098_2196	CN1C2=NN=C(C(=O)N2c3ccccc13)c4occc4	6.68		A1AR bioactivity dataset
CHEMBL406315_427600	CN(C)c1nc(c2nc(C)cs2)c3sccc3n1	6.52		A1AR bioactivity dataset
LUF_5441	Nc1nc(NCCc2ccc(O)cc2)nc3cc(nn13)c4occc4	7		A1AR bioactivity dataset
CHEMBL440115_77702	OCC[C@H]1CCCCN1C(=O)\C=C\c2c(nn3ccccc23)c4ccccc4	9.31		A1AR bioactivity dataset
CHEMBL609578_591810	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cccc(C)n3	6.88		A1AR bioactivity dataset
CHEMBL1290322_716737	O=C(NCc1ccccc1)NCc2ccc3NC(=O)C(=C(CCc4ccccc4)c3c2)c5nccs5	7.17		A1AR bioactivity dataset
LUF6834	CCCCSc1nc(cc(c2ccccc2)c1C#N)c3ccccc3	7.05551732784983		A1AR bioactivity dataset
CHEMBL1289569_715976	CC[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5	8.07		A1AR bioactivity dataset
CHEMBL1760892_1138169	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)C3CCN(CC3)C(=O)c4cccc(c4)C(F)(F)F)sc12	8.7		A1AR bioactivity dataset
CHEMBL1290101_716514	CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5	7.72		A1AR bioactivity dataset
CHEMBL363129_316137	CC(C)N(C)c1nc2c(NC3CC4CC3CC4O)ncnc2n1C	8.77		A1AR bioactivity dataset
LUF6829	Clc1ccc(cc1)c2cc(nc(SCc3ccccn3)c2C#N)c4ccccc4	7.14874165128092		A1AR bioactivity dataset
LUF_5567	COc1nc2c(NC3CCCC3)ncnc2n1CC=C	6.68193666503724		A1AR bioactivity dataset
CHEMBL1290325_716740	CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(COc3ccccc3)c2c1)c4nccs4)c5ccccc5	6.74		A1AR bioactivity dataset
CHEMBL197743_331867	Clc1cc(Cl)c2[nH]c(nc2c1)c3cnc4ccccc4n3	8.03		A1AR bioactivity dataset
CHEMBL597560_603918	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4c(F)cccc4F)n(C)c3C1=O	6.92		A1AR bioactivity dataset
CHEMBL2398486_1569008	CC(=O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3	6.71		A1AR bioactivity dataset
CHEMBL1290323_716738	CC(C)(NC(=O)NCc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5	7.17		A1AR bioactivity dataset
CHEMBL2398484_1569006	C[C@@H](O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.47		A1AR bioactivity dataset
CHEMBL2398483_1569005	C[C@H](O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.28		A1AR bioactivity dataset
CHEMBL2398482_1569004	CC(O)CCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.545		A1AR bioactivity dataset
CHEMBL196258_329545	CCCCCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.58		A1AR bioactivity dataset
CHEMBL197669_329541	CCCCc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.095		A1AR bioactivity dataset
LUF6448	CC(C)C1=CC(=O)N2C(=N1)Nc3ccccc23	9.55284196865778		A1AR bioactivity dataset
CHEMBL2398480_1569002	CCCC(O)c1nc(N)c2nc(n(C)c2n1)n3nccn3	6.8		A1AR bioactivity dataset
LUF_5434	O=C(Nc1ccccc1)Nc2ccccc2n3cccc3	7.11918640771921		A1AR bioactivity dataset
CHEMBL198942_329553	CCCc1nc(N)c2nc(n(C)c2n1)n3nccn3	6.58		A1AR bioactivity dataset
LUF5666	CNc1nc2c(NC3CCCC3)ncnc2n1C	6.68613277963085		A1AR bioactivity dataset
CHEMBL593999_591709	Cc1ccccc1CNC(=O)c2nc(N)nc(n2)c3occc3	6.98		A1AR bioactivity dataset
CHEMBL198008_331789	CCSc1cccc2[nH]c(nc12)c3cnc4ccccc4n3	9.3		A1AR bioactivity dataset
CHEMBL475791_476408	COc1ccc(cc1)N2N=C3N(C2=O)c4cccnc4NC3=O	6.94		A1AR bioactivity dataset
CHEMBL409682_427637	C[C@H](NC(=O)n1cnc2c(nc(N)nc12)c3occc3)c4ccccc4	6.64		A1AR bioactivity dataset
LUF6392	O=C1Nc2ncccc2c3ccccc13	8.33348201944512		A1AR bioactivity dataset
LUF7226	CNc1nc(SCc2csc(n2)c3ccc(Cl)cc3)nc(c4ccc5OCOc5c4)c1C#N	7.79317412396815		A1AR bioactivity dataset
CHEMBL1290210_716624	C[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5	7.82		A1AR bioactivity dataset
CHEMBL1290209_716623	C[C@@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5	6.77		A1AR bioactivity dataset
CHEMBL1289676_716084	OC[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccccc5	8.22		A1AR bioactivity dataset
CHEMBL603878_603916	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4cccs4)n(C)c3C1=O	7.02		A1AR bioactivity dataset
CHEMBL597559_603917	CCN1C(=O)N(Cc2cccs2)c3nc(Cc4occc4)n(C)c3C1=O	7		A1AR bioactivity dataset
CHEMBL3314888_1781613	CCNc1ncc(C(=O)OCC)c2nc(nn12)c3occc3	6.79		A1AR bioactivity dataset
LUF6056	O=C(Nc1nc(nc(c2ccc3OCOc3c2)c1C#N)c4ccccc4)C5CCCC5	8.24412514432751		A1AR bioactivity dataset
CHEMBL3314913_1781638	CCOC(=O)c1cnc(NCC(C)C)n2nc(nc12)c3occc3	7.34		A1AR bioactivity dataset
LUF7030	CC(C)C(=O)Nc1nc(nc(n1)c2ccccc2)c3ccccc3	8.79860287567955		A1AR bioactivity dataset
LUF6818	N#Cc1c(SCc2ccccn2)nc(cc1c3ccccc3)c4ccccc4	7.49485002168009		A1AR bioactivity dataset
LUF_5562	COc1nc2c(NC3CCCC3)ncnc2n1C	7.07869538019472		A1AR bioactivity dataset
LUF6057	CCCC(=O)Nc1nc(nc(c2ccc3OCOc3c2)c1C#N)c4ccccc4	7.87289520163519		A1AR bioactivity dataset
CHEMBL1276938_712910	Fc1ccc(cc1)C2=NN(Cc3ccccc3)C(=O)c4ncn5nc(cc5c24)c6ccsc6	6.91		A1AR bioactivity dataset
CHEMBL1290436_716852	O=C(COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)NCc5ccccc5	7		A1AR bioactivity dataset
LUF6062	CCC(CC)C(=O)Nc1nc(nc(c2ccc3OCOc3c2)c1C#N)c4ccccc4	7.73518217699046		A1AR bioactivity dataset
CHEMBL1277024_712996	Fc1cccc(c1)C2=NN(Cc3ccccc3)C(=O)c4ncn5nc(cc5c24)c6ccsc6	6.73		A1AR bioactivity dataset
CHEMBL411329_427978	O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F	6.6		A1AR bioactivity dataset
LUF_5648	Cn1c(nc2c(NC3CCCC3)ncnc12)N4CCCCC4	7.16481693015096		A1AR bioactivity dataset
LUF_5603	CC(C)Oc1nc2c(NC3CCCC3)ncnc2n1C	7.39685562737982		A1AR bioactivity dataset
LUF7280	OCCCNc1ncc(c2cccc(Cl)c2)c(n1)c3ccccc3	7.22841251911874		A1AR bioactivity dataset
CHEMBL2181143_1441965	Cn1cc2c(nc(NCCCO)n3nc(nc23)c4occc4)n1	6.67		A1AR bioactivity dataset
LUF7081	Cc1ccc(N2CCN(CCNc3nc(N)n4nc(nc4n3)c5occc5)CC2)c(C)c1	7.25963731050576		A1AR bioactivity dataset
LUF7557	OCCCCNc1ncc(c2cccc(Cl)c2)c(n1)c3ccccc3	7.60380065290426		A1AR bioactivity dataset
CHEMBL1222145_688578	CCOC(=O)c1sc(NC(=O)c2occc2)nc1c3ccccc3	7.02		A1AR bioactivity dataset
CHEMBL549885_563438	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccn3	6.91		A1AR bioactivity dataset
LUF_5420	COc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3	6.69897000433602		A1AR bioactivity dataset
CHEMBL595845_591769	Nc1nc(cc(n1)c2ccccc2)C(=O)NCc3ccccn3	7.18		A1AR bioactivity dataset
CHEMBL561645_554696	COc1ccc(CNC(=O)c2cc(nc(N)n2)c3occc3)cc1	6.8		A1AR bioactivity dataset
CHEMBL3764260_2068722	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cc(F)c(F)cc4n1	7.4		A1AR bioactivity dataset
CHEMBL3763871_2068986	CN(CCCc1ccccn1)C(=O)c2cnc3c(CNC(=O)c4nc(N)nc5c(F)cccc45)cccc3c2	6.68		A1AR bioactivity dataset
CHEMBL1170582_648185	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)NC)sc12	6.73		A1AR bioactivity dataset
CHEMBL608383_591712	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.65		A1AR bioactivity dataset
CHEMBL3765268_2068980	Nc1nc(C(=O)NCc2nccc3ccccc23)c4cccc(F)c4n1	7.08		A1AR bioactivity dataset
CHEMBL1170367_648112	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12	7		A1AR bioactivity dataset
CHEMBL3765379_2068718	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(OC(F)(F)F)c4n1	7.7		A1AR bioactivity dataset
LUF_5418	O=C(Nc1nc(cs1)c2ccccn2)c3ccccc3	7.48945498979339		A1AR bioactivity dataset
CHEMBL1172275_647414	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)n4ccnc4)sc12	6.82		A1AR bioactivity dataset
CHEMBL3764812_2068983	CCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12	6.6		A1AR bioactivity dataset
CHEMBL196138_327912	Cc1ccc2c(O)c(cnc2n1)C(=O)NCc3occc3	6.52		A1AR bioactivity dataset
CHEMBL595132_591802	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3	7.42		A1AR bioactivity dataset
CHEMBL3763766_2068968	C[C@@H](NC(=O)c1nc(N)nc2c(F)cccc12)c3cccc4cccnc34	7.24		A1AR bioactivity dataset
CHEMBL594226_591848	Cc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	7.08		A1AR bioactivity dataset
CHEMBL556083_563425	COc1ccccc1CNC(=O)c2cc(nc(N)n2)c3occc3	7.46		A1AR bioactivity dataset
LUF_5452	Nc1nc(NCCc2ccccc2)nc3nc(nn13)c4occc4	7.90308998699194		A1AR bioactivity dataset
CHEMBL549477_563426	COc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)c1	7.33		A1AR bioactivity dataset
CHEMBL538949_565220	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccc(CO)n3	6.59		A1AR bioactivity dataset
CHEMBL1169934_647462	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C#N)sc12	7.15		A1AR bioactivity dataset
CHEMBL608102_591777	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	7.05		A1AR bioactivity dataset
CHEMBL594676_591696	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3occc3	7.01		A1AR bioactivity dataset
CHEMBL1650342_1062055	CCCC(=O)Nc1nc(cc(n1)c2cccs2)c3cccs3	6.59		A1AR bioactivity dataset
CHEMBL3740992_2054307	CCCn1c(nc2c(N)nc(NCCCc3ccccc3)nc12)c4occc4	6.64		A1AR bioactivity dataset
CHEMBL594137_591860	COc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	6.7		A1AR bioactivity dataset
CHEMBL409547_428434	FC(F)(F)c1nc(C(=O)c2cocc2)c3sccc3n1	6.5		A1AR bioactivity dataset
CHEMBL3765818_2068706	Nc1nc(C(=O)NCc2cccc3cccnc23)c4ccccc4n1	7.05		A1AR bioactivity dataset
CHEMBL1222241_688675	CCCC(=O)c1sc(NC(=O)c2occc2)nc1c3ccccc3	7.05		A1AR bioactivity dataset
CHEMBL591710_597422	O=C(Nc1nc(c2ccccc2)c(s1)C(=O)c3ccccc3)c4occc4	7.27		A1AR bioactivity dataset
CHEMBL3765580_2068717	COc1cccc2c(nc(N)nc12)C(=O)NCc3cccc4cccnc34	8.22		A1AR bioactivity dataset
CHEMBL3763806_2068714	CSc1cccc2c(nc(N)nc12)C(=O)NCc3cccc4cccnc34	6.88		A1AR bioactivity dataset
CHEMBL408703_428385	Cc1oc(cc1)C(=O)c2nc(nc3ccsc23)C(F)(F)F	6.53		A1AR bioactivity dataset
CHEMBL1171524_647560	COc1ccc(N(CCCO)C(=O)C)c2sc(NC(=O)c3ccc(F)cc3)nc12	7		A1AR bioactivity dataset
CHEMBL260718_427485	OC[C@@H]1CCCN1c2nc(c3nccs3)c4sccc4n2	7.85		A1AR bioactivity dataset
CHEMBL406048_427486	OC[C@H]1CCCN1c2nc(c3nccs3)c4sccc4n2	6.6		A1AR bioactivity dataset
CHEMBL407638_427484	OCCNc1nc(c2nccs2)c3sccc3n1	7.24		A1AR bioactivity dataset
CHEMBL264435_428336	NNc1nc(C(=O)c2cccs2)c3sccc3n1	7.48		A1AR bioactivity dataset
CHEMBL405026_428340	Nc1nc(C(=O)c2cccs2)c3sccc3n1	6.74		A1AR bioactivity dataset
CHEMBL404985_428337	CCNc1nc(C(=O)c2cccs2)c3sccc3n1	6.97		A1AR bioactivity dataset
CHEMBL405234_428288	OCCNc1nc(C(=O)c2cccs2)c3sccc3n1	7.85		A1AR bioactivity dataset
CHEMBL405235_428289	OCCCNc1nc(C(=O)c2cccs2)c3sccc3n1	7.5		A1AR bioactivity dataset
CHEMBL2398485_1569007	Cn1c(nc2c(N)nc(CCCCO)nc12)n3nccn3	6.82		A1AR bioactivity dataset
LUF_5478	Nc1nc(NCCCc2ccccc2)nc3nc(nn13)c4occc4	8.55284196865778		A1AR bioactivity dataset
CHEMBL3764434_2068710	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(Cl)c4n1	6.67		A1AR bioactivity dataset
CHEMBL595863_591918	COc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	6.56		A1AR bioactivity dataset
CHEMBL3764070_2068712	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(I)c4n1	7.48		A1AR bioactivity dataset
CHEMBL3763830_2068711	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(Br)c4n1	8		A1AR bioactivity dataset
CHEMBL1222242_688676	CCOCc1sc(NC(=O)c2occc2)nc1c3ccccc3	7.04		A1AR bioactivity dataset
CHEMBL558291_567046	Nc1nc(cc(n1)c2occc2)C(=O)NCc3occc3	6.67		A1AR bioactivity dataset
CHEMBL595131_591801	COc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.6		A1AR bioactivity dataset
LUF_5477	Nc1nc(NCC2CCCCC2)nc3nc(nn13)c4occc4	6.80134291304558		A1AR bioactivity dataset
CHEMBL607542_591898	CNc1nc(cc(n1)c2oc(C)cc2)C(=O)NCc3ccccn3	6.82		A1AR bioactivity dataset
CHEMBL3763374_2068982	COc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12	7.16		A1AR bioactivity dataset
CHEMBL3764338_2068721	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cc(Cl)cc(Cl)c4n1	7.3		A1AR bioactivity dataset
CHEMBL409915_427579	Nc1nc(c2occc2)c3ncn(C(=O)NCc4cccs4)c3n1	7.55		A1AR bioactivity dataset
CHEMBL259832_427580	Nc1nc(c2occc2)c3ncn(C(=O)NCc4occc4)c3n1	6.77		A1AR bioactivity dataset
CHEMBL3764083_2068707	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(F)c4n1	7.295		A1AR bioactivity dataset
CHEMBL2391832_1565408	O=C(Nc1nc(c2ccccc2)c(s1)C(=O)c3cccnc3)c4occc4	6.75		A1AR bioactivity dataset
CHEMBL3763717_2068708	Nc1nc(C(=O)NCc2cccc3cccnc23)c4ccc(F)cc4n1	7.51		A1AR bioactivity dataset
CHEMBL264432_427521	Cc1ccc(CNC(=O)n2cnc3c(nc(N)nc23)c4occc4)cc1	7.12		A1AR bioactivity dataset
CHEMBL3764613_2068723	Nc1nc(C(=O)NCc2ccccc2)c3cccc(F)c3n1	6.925		A1AR bioactivity dataset
CHEMBL1170137_647417	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(NS(=O)(=O)C)cc3)sc12	6.96		A1AR bioactivity dataset
CHEMBL551368_565205	Cc1ccccc1CNC(=O)c2cc(nc(N)n2)c3occc3	7.14		A1AR bioactivity dataset
CHEMBL3763972_2068972	Nc1nc(C(=O)NCc2cccc3OCCOc23)c4cccc(F)c4n1	6.99		A1AR bioactivity dataset
LUF6043	Brc1c(nc(NC(=O)C2CCCC2)nc1c3ccc4OCOc4c3)c5ccccc5	8.85078088734462		A1AR bioactivity dataset
CHEMBL398272_418973	CN1CCN(CC(=O)Nc2cc(nc(n2)c3occc3)c4nccs4)CC1	6.66		A1AR bioactivity dataset
CHEMBL607539_591752	Nc1nc(nc(n1)c2occc2)C(=O)NCc3ccccn3	6.65		A1AR bioactivity dataset
CHEMBL3763514_2068990	Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)N4CCN(CC4)c5ccccn5)c6cccc(F)c6n1	6.96		A1AR bioactivity dataset
CHEMBL553449_554695	Cc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)c1	7.42		A1AR bioactivity dataset
CHEMBL3087707_1605187	Nc1ncnc2c1nc(c3occc3)n2CCCO	7.22		A1AR bioactivity dataset
CHEMBL551373_565219	Nc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)n1	6.88		A1AR bioactivity dataset
CHEMBL1760893_1138170	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)C3CCN(CC3)S(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	7.11		A1AR bioactivity dataset
CHEMBL3741217_2054301	CCCn1c(nc2c(N)nc(NCc3ccccc3)nc12)c4occc4	6.86		A1AR bioactivity dataset
CHEMBL1760894_1138171	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)C3CCN(Cc4cccc(c4)C(F)(F)F)CC3)sc12	8		A1AR bioactivity dataset
CHEMBL594136_591849	Cc1oc(cc1)c2cc(nc(N)n2)C(=O)NCc3cccn3C	6.76		A1AR bioactivity dataset
LUF_5460	C[C@@H](Nc1nc(N)n2nc(nc2n1)c3occc3)c4ccccc4	7.43179827593301		A1AR bioactivity dataset
CHEMBL259933_432057	CCCC(=O)Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccc4OCOc4c3	8.08		A1AR bioactivity dataset
CHEMBL1171349_647360	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)n4cnnn4)sc12	6.89		A1AR bioactivity dataset
CHEMBL1760897_1138174	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](CC3)NCc4cccc(c4)C(F)(F)F)sc12	7.17		A1AR bioactivity dataset
LUF6819	N#Cc1c(SCc2ccncc2)nc(cc1c3ccccc3)c4ccccc4	7.14266750356873		A1AR bioactivity dataset
CHEMBL1760885_1138162	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(C3)S(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	6.66		A1AR bioactivity dataset
LUF6058	O=C(Nc1nc(c2ccccc2)c(C#N)c(n1)c3ccc4OCOc4c3)C5CCCC5	8.55284196865778		A1AR bioactivity dataset
CHEMBL560904_556432	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccc3Cl	7.14		A1AR bioactivity dataset
CHEMBL557084_567015	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccc3F	7.27		A1AR bioactivity dataset
CHEMBL564473_554719	COCc1cccc(CNC(=O)c2cc(nc(N)n2)c3occc3)n1	7.38		A1AR bioactivity dataset
CHEMBL3764598_2068989	COCCOc1ccc(cc1)N2CCN(CC2)C(=O)c3cnc4c(CNC(=O)c5nc(N)nc6c(F)cccc56)cccc4c3	6.92		A1AR bioactivity dataset
CHEMBL594907_591823	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3cccc(Cl)c3	7.25		A1AR bioactivity dataset
CHEMBL259049_427524	Cc1cccc(CNC(=O)n2cnc3c(nc(N)nc23)c4occc4)c1	7.59		A1AR bioactivity dataset
CHEMBL593973_591803	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3ccccc3F	7.42		A1AR bioactivity dataset
CHEMBL593975_591933	Cc1cccnc1CNC(=O)c2cc(nc(N)n2)c3cccc(F)c3	7.51		A1AR bioactivity dataset
CHEMBL1170136_647359	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)n4cccn4)sc12	7.11		A1AR bioactivity dataset
CHEMBL1170583_648186	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCN(C)CC4)sc12	6.92		A1AR bioactivity dataset
CHEMBL596088_591790	Cc1ccc(cc1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	6.93		A1AR bioactivity dataset
CHEMBL3765424_2068987	Nc1nc(C(=O)NCc2cccc3cc(cnc23)C(=O)NCCCCCc4ccccc4)c5cccc(F)c5n1	6.8		A1AR bioactivity dataset
CHEMBL3740141_2054304	CCCn1c(nc2c(N)nc(NCCc3ccccc3)nc12)c4occc4	7.1		A1AR bioactivity dataset
CHEMBL1170135_647358	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCCCC4)sc12	6.52		A1AR bioactivity dataset
CHEMBL593259_591737	Cc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ccccn3	7.17		A1AR bioactivity dataset
CHEMBL596307_591854	Cc1oc(cc1)c2nc(N)nc(C(=O)NCc3ccccn3)c2C	6.5		A1AR bioactivity dataset
CHEMBL1171200_648184	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N4CCCC4)sc12	7.3		A1AR bioactivity dataset
CHEMBL561244_554688	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccc(F)cc3	6.85		A1AR bioactivity dataset
CHEMBL552511_563417	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccc(Cl)cc3	7.1		A1AR bioactivity dataset
LUF5901	O=C(Nc1nc2c(CCc3ccccc23)s1)C4CCCC4	6.7594507517174		A1AR bioactivity dataset
CHEMBL1170519_647613	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3cc[nH]c3)sc12	7.46		A1AR bioactivity dataset
CHEMBL571672_565218	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccnc3	6.91		A1AR bioactivity dataset
CHEMBL1172274_647461	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)OC)sc12	6.73		A1AR bioactivity dataset
CHEMBL538629_556427	Nc1nc(cc(n1)c2occc2)C(=O)NCc3ccccc3	7.24		A1AR bioactivity dataset
GIFT_162	Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4	6.5900668766687		A1AR bioactivity dataset
CHEMBL429144_427577	Nc1nc(c2occc2)c3ncn(C(=O)NCc4ccc(F)cc4)c3n1	7.16		A1AR bioactivity dataset
CHEMBL2349310_1531157	CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc3nc(N)sc13	6.88		A1AR bioactivity dataset
CHEMBL594454_591906	CCCn1ccnc1CNC(=O)c2cc(nc(N)n2)c3oc(C)cc3	6.56		A1AR bioactivity dataset
CHEMBL1760896_1138173	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](CC3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	8.22		A1AR bioactivity dataset
CHEMBL1760884_1138161	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](CC3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)sc12	7.34		A1AR bioactivity dataset
CHEMBL1760891_1138168	CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](C3)NCc4cccc(c4)C(F)(F)F)sc12	6.66		A1AR bioactivity dataset
CHEMBL557696_567029	Cc1ccc(CNC(=O)c2cc(nc(N)n2)c3occc3)cc1	6.99		A1AR bioactivity dataset
CHEMBL1671938_1068962	COc1c(F)c(NC(=O)CC(C)(C)C)ccc1C(=O)Nc2nccs2	6.66		A1AR bioactivity dataset
CHEMBL550636_561747	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccc(F)c3	7.41		A1AR bioactivity dataset
CHEMBL1935744_1273226	CCCn1cc2nc(N)n3nc(nc3c2c1)c4occc4	7.46		A1AR bioactivity dataset
CHEMBL593508_591831	Cc1cccc(c1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	7.03		A1AR bioactivity dataset
CHEMBL554623_558133	Nc1nc(cc(n1)c2occc2)C(=O)NCc3cccc(Cl)c3	7.91		A1AR bioactivity dataset
CHEMBL593986_591674	Nc1nc(cc(n1)c2cccc(F)c2)C(=O)NCc3ccccn3	7.42		A1AR bioactivity dataset
CHEMBL261203_427639	Nc1nc(c2occc2)c3ncn(C(=O)NCc4ccccc4)c3n1	7.77		A1AR bioactivity dataset
CHEMBL608980_591714	Nc1nc(cc(n1)c2cccc(Cl)c2)C(=O)NCc3ccccn3	7.4		A1AR bioactivity dataset
CHEMBL611954_591800	Nc1nc(cc(n1)c2ccccc2F)C(=O)NCc3ccccn3	7.32		A1AR bioactivity dataset
CHEMBL264431_427520	Nc1nc(c2cccs2)c3ncn(C(=O)NCc4ccccc4)c3n1	6.9		A1AR bioactivity dataset
CHEMBL611944_591782	Cc1csc(n1)c2cc(nc(N)n2)C(=O)NCc3ncccc3C	7.13		A1AR bioactivity dataset
CHEMBL2377099_1558943	COc1cccc(c1)c2nc(N)c3cc(Cc4ccccc4)sc3n2	6.58		A1AR bioactivity dataset
CHEMBL3356371_1820509	Clc1ccc2ncc3nc(nn3c2c1)c4ccccc4	6.9		A1AR bioactivity dataset
CHEMBL333860_201618	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(OCCC)cc4	7.5		A1AR bioactivity dataset
CHEMBL3355976_1820110	CCOC(=O)N1Cc2nc(nn2c3cc(C)ccc13)c4ccc(OC)cc4	7.07		A1AR bioactivity dataset
CHEMBL3355971_1820105	CCC(=O)N1Cc2nc(nn2c3cc(C)ccc13)c4ccccc4	6.87		A1AR bioactivity dataset
CHEMBL207760_346692	COc1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2	7.5		A1AR bioactivity dataset
CHEMBL263372_433000	O=C(CCc1ccccc1)Nc2nc3ccccc3n4nc(nc24)c5occc5	7.9		A1AR bioactivity dataset
CHEMBL1089903_622885	COc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2	6.54		A1AR bioactivity dataset
CHEMBL334286_331594	Oc1nc2ccccc2n3nc(nc13)C(=O)NCc4ccccc4	6.69		A1AR bioactivity dataset
CHEMBL327853_157561	Oc1nc2ccc(Cl)cc2n3nc(nc13)c4cocc4	6.9		A1AR bioactivity dataset
CHEMBL328437_157559	Oc1nc2ccccc2n3nc(nc13)c4cccs4	8.7		A1AR bioactivity dataset
CHEMBL200479_331835	COc1ccc(cc1)c2nc3c(N)nc4ccc(Cl)cc4n3n2	7.44		A1AR bioactivity dataset
CHEMBL98678_157777	COc1ccc(cc1)c2nc3c(O)nc4ccc(Cl)cc4n3n2	8.48		A1AR bioactivity dataset
CHEMBL197376_331805	COc1ccc(cc1)c2nc3c(O)nc4ccc(C)cc4n3n2	8.54		A1AR bioactivity dataset
CHEMBL1277390_713366	CCc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccccc4)c2c5cc(nn15)c6ccccc6	6.715		A1AR bioactivity dataset
CHEMBL123705_201826	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccc(cc4)C(F)(F)F	8.4		A1AR bioactivity dataset
CHEMBL430227_433169	C(Cc1ccccc1)Nc2nc3ccccc3n4nc(nc24)c5occc5	7.03		A1AR bioactivity dataset
LUF5961	COc1ccc(cc1)c2nc(nc3[nH]c(nc23)C4CCCCC4)c5ccccc5	8.43651891460559		A1AR bioactivity dataset
GIFT_286	COc1ccc(cc1)S(=O)(=O)Nc2nc(cc3ccccc23)c4ccccn4	7.28483264215154		A1AR bioactivity dataset
CHEMBL1093431_622822	Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccccc5	7.13		A1AR bioactivity dataset
LUF7400	COc1ccc(OCCSc2nc(N)nc(n2)c3ccccc3)cc1	7.17848647159523		A1AR bioactivity dataset
CHEMBL1935765_1273247	CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc4c2n1)c5occc5	6.62		A1AR bioactivity dataset
CHEMBL1093202_623048	O=C(Nc1nc2nn(CCc3ccccc3)cc2c4nc(nn14)c5ccccc5)c6ccccc6	6.5		A1AR bioactivity dataset
CHEMBL242633_387832	Cc1cccc(c1)n2cc3c4ccccc4nc(NC(=O)Cc5ccccc5)c3n2	7.22		A1AR bioactivity dataset
CHEMBL1795495_1158535	Nc1nc2c(OCc3ccccc3)cccc2c4cn(nc14)c5ccccc5	6.85		A1AR bioactivity dataset
LUF7398	COc1cccc(OCCSc2nc(N)nc(n2)c3ccccc3)c1	8.01592296609717		A1AR bioactivity dataset
CHEMBL38779_58539	COc1ccc2c(CCc3sc(N)nc23)c1	8.7		A1AR bioactivity dataset
CHEMBL82197_127633	Cc1[nH]c2nc(nc(NCCN3CCNC3=O)c2c1C)c4ccccc4	6.84		A1AR bioactivity dataset
CHEMBL81863_127631	Cc1[nH]c2nc(nc(NCc3ccncc3)c2c1C)c4ccccc4	6.88		A1AR bioactivity dataset
CHEMBL1094132_625777	O=C(Nc1ccccc1)Nc2nc(nc3nn(Cc4ccccc4)cc23)c5ccccc5	6.54		A1AR bioactivity dataset
CHEMBL263370_432996	O=C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5occc5	6.7		A1AR bioactivity dataset
CHEMBL518497_471450	COc1cccc(Cn2nnc3c(nc(N)nc23)c4occc4)c1	7.11		A1AR bioactivity dataset
CHEMBL1094143_625683	O=C(Nc1nc(nc2nn(Cc3ccccc3)cc12)c4ccccc4)c5ccccc5	7.28		A1AR bioactivity dataset
CHEMBL406935_432964	O=C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5cccs5	7.3		A1AR bioactivity dataset
CHEMBL1278104_714087	Cc1nc2C(=S)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	6.57		A1AR bioactivity dataset
CHEMBL1278010_713992	Cc1nc2C(=O)N(Cc3ccccc3)N=C(c4cccnc4)c2c5cc(nn15)c6ccccc6	7.32		A1AR bioactivity dataset
CHEMBL1277845_713826	Cc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	7.36		A1AR bioactivity dataset
LUF6827	COc1ccc(cc1)c2cc(nc(SCc3ccccn3)c2C#N)c4ccccc4	7.39794000867204		A1AR bioactivity dataset
LUF6061	Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3	7.80687540164554		A1AR bioactivity dataset
CHEMBL401973_427281	COc1cccc(Cn2ncc3c(nc(N)nc23)c4occc4)c1	6.55		A1AR bioactivity dataset
LUF6016	Cc1cccc(c1)c2cc(nc(N)c2C#N)c3ccc4OCOc4c3	7.47886191629596		A1AR bioactivity dataset
CHEMBL1935757_1273239	CCCn1ncc2nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc4c12)c5occc5	7.22		A1AR bioactivity dataset
LUF6831	Cc1ccc(cc1)c2cc(nc(SCCc3ccccc3)c2C#N)c4ccccc4	6.95467702121334		A1AR bioactivity dataset
LUF5960	Cc1ccc(cc1)c2nc(nc3[nH]c(nc23)C4CCCCC4)c5ccccc5	7.44490555142168		A1AR bioactivity dataset
CHEMBL3359411_1823579	CCc1nc2C(=O)N(Cc3ccccc3)N=C(C4CCCC4)c2c5cc(nn15)c6ccccc6	8.46		A1AR bioactivity dataset
CHEMBL3359420_1823588	CCc1nc2C(=S)N(Cc3ccccc3)N=C(C4CCCC4)c2c5cc(nn15)c6ccccc6	8.33		A1AR bioactivity dataset
LUF7415	COc1cccc(c1)c2nc(N)nc(SC3CCc4ccc(Cl)cc34)n2	7.47886191629596		A1AR bioactivity dataset
CHEMBL3359414_1823582	CCc1nc2C(=O)N(Cc3ccccc3)N=C(C4CCC4)c2c5cc(nn15)c6ccccc6	8.85		A1AR bioactivity dataset
CHEMBL3359410_1823578	O=C1N(Cc2ccccc2)N=C(C3CCCC3)c4c1ncn5nc(cc45)c6ccccc6	7.49		A1AR bioactivity dataset
CHEMBL3359412_1823580	O=C1N(Cc2ccccc2)N=C(C3CCC3)c4c1ncn5nc(cc45)c6ccccc6	8.72		A1AR bioactivity dataset
CHEMBL3359415_1823583	S=C1N(Cc2ccccc2)N=C(C3CCCCC3)c4c1ncn5nc(cc45)c6ccccc6	8.02		A1AR bioactivity dataset
CHEMBL3359418_1823586	S=C1N(Cc2ccccc2)N=C(C3CCCC3)c4c1ncn5nc(cc45)c6ccccc6	7.89		A1AR bioactivity dataset
CHEMBL3359421_1823589	S=C1N(Cc2ccccc2)N=C(C3CCC3)c4c1ncn5nc(cc45)c6ccccc6	8.62		A1AR bioactivity dataset
LUF6073	COc1ccc(cc1)C(=O)Nc2nc(c3ccccc3)c(C#N)c(n2)c4ccccc4	6.98296666070122		A1AR bioactivity dataset
LUF7401	COc1cccc(c1)c2nc(N)nc(SCCOc3ccccc3)n2	7.42021640338319		A1AR bioactivity dataset
CHEMBL261346_432967	N(c1ccccc1)c2nc3ccccc3n4nc(nc24)c5occc5	7.34		A1AR bioactivity dataset
CHEMBL106346_173879	Cc1ccc(cc1)n2cc3c4ccccc4nc(N)c3n2	7.35		A1AR bioactivity dataset
CHEMBL1094987_625682	Nc1nc(nc2nn(Cc3ccccc3)cc12)c4ccccc4	6.51		A1AR bioactivity dataset
CHEMBL3314871_1781595	CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n3nc(nc13)c4occc4	6.5		A1AR bioactivity dataset
CHEMBL3234952_1733470	COc1ccc(cc1)c2nc(CSc3nc(N)c(C#N)c(n3)c4ccc5OCOc5c4)cs2	8.75		A1AR bioactivity dataset
CHEMBL1834700_1178747	O=C(Cc1ccccc1)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6ccccc6	6.72		A1AR bioactivity dataset
CHEMBL443665_471449	COc1ccccc1Cn2nnc3c(nc(N)nc23)c4occc4	6.5		A1AR bioactivity dataset
CHEMBL3799351_2083691	COc1ccccc1Cn2cc3nc(nc(N)c3n2)c4oc(C)cc4	7.75		A1AR bioactivity dataset
CHEMBL1098075_625862	O=C(Nc1nc(nc2nn(CCc3ccccc3)cc12)c4ccccc4)c5ccccc5	7.57		A1AR bioactivity dataset
CHEMBL107446_173806	Cc1cccc(c1)n2cc3c4ccccc4nc(N)c3n2	7.68		A1AR bioactivity dataset
LUF7419	Cc1ccccc1OCCSc2nc(N)nc(n2)c3ccccc3	7.33629907461035		A1AR bioactivity dataset
CHEMBL1650379_1062095	CC(=O)Nc1cc(nc(n1)c2ccc3OCOc3c2)c4ccc5OCOc5c4	7.76		A1AR bioactivity dataset
LUF6017	COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3ccccc3	7.1791420105603		A1AR bioactivity dataset
CHEMBL1935749_1273231	COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.75		A1AR bioactivity dataset
CHEMBL1935750_1273232	COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.68		A1AR bioactivity dataset
CHEMBL3317561_1782197	COc1cccc(Cc2nc(N)c3nn(cc3n2)c4ccccc4)c1	7.05		A1AR bioactivity dataset
GIFT_281	Cc1ccccc1NC(=O)Nc2nc(nc3ccccc23)c4cccnc4	6.53017798402184		A1AR bioactivity dataset
CHEMBL3317577_1782214	COc1ccc(CCCc2nc(N)c3nn(cc3n2)c4ccccc4)cc1	7.8		A1AR bioactivity dataset
CHEMBL2377231_1559076	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4nc(C)cs4	6.73		A1AR bioactivity dataset
CHEMBL379204_356185	Cc1nc2C(=O)N(Cc3ccccc3)N=C(C4CCCC4)c2c5cc(nn15)c6ccccc6	8.21		A1AR bioactivity dataset
CHEMBL3359413_1823581	Cc1nc2C(=O)N(Cc3ccccc3)N=C(C4CCC4)c2c5cc(nn15)c6ccccc6	8.47		A1AR bioactivity dataset
GIFT_205	Cc1ccc(cc1)C(=O)Nc2nc(ns2)c3ccccc3	7.51855737149769		A1AR bioactivity dataset
LUF5969	COc1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2	7.50031291738159		A1AR bioactivity dataset
CHEMBL258848_433132	COCCCNc1nc2ccccc2n3nc(nc13)c4occc4	7.13		A1AR bioactivity dataset
CHEMBL3317576_1782213	COc1cccc(CCCc2nc(N)c3nn(cc3n2)c4ccccc4)c1	9.82		A1AR bioactivity dataset
LUF6371	COc1ccc(cc1)c2cc(nc(N)c2C#N)c3ccccc3	7.28819277095881		A1AR bioactivity dataset
CHEMBL409836_433134	NCC(O)CNc1nc2ccccc2n3nc(nc13)c4occc4	6.85		A1AR bioactivity dataset
CHEMBL205194_346748	Cc1ccc(cc1)c2nc(c3ccccc3)c4[nH]cnc4n2	8.4		A1AR bioactivity dataset
CHEMBL262353_433096	CCN(CC)c1nc2ccccc2n3nc(nc13)c4occc4	6.87		A1AR bioactivity dataset
LUF7411	Cc1ccc(OCCSc2nc(N)nc(n2)c3ccccc3)cc1	7.43889861635094		A1AR bioactivity dataset
LUF6833	COc1ccc(cc1)c2cc(nc(SCCc3ccccc3)c2C#N)c4ccccc4	6.97881070093006		A1AR bioactivity dataset
CHEMBL168892_279084	COc1cccc(c1)c2n[nH]c(Cc3cccc(Br)c3)n2	7		A1AR bioactivity dataset
CHEMBL390408_387834	COc1ccc(cc1)n2cc3c4ccccc4nc(NC(=O)Cc5ccccc5)c3n2	6.7		A1AR bioactivity dataset
LUF7395	COc1cccc(c1)c2nc(N)nc(SC3CCc4cc(C)ccc34)n2	7.15864052954514		A1AR bioactivity dataset
LUF7420	COc1cccc(c1)c2nc(N)nc(SC3CCc4ccc(C)cc34)n2	7.34198860334289		A1AR bioactivity dataset
LUF6825	COc1ccc(cc1)c2cc(nc(SCc3ccccc3)c2C#N)c4ccccc4	7.10237290870956		A1AR bioactivity dataset
CHEMBL411482_433031	CC(=O)Nc1nc2ccccc2n3nc(nc13)c4occc4	6.95		A1AR bioactivity dataset
LUF7293	Cc1cccc(OCCSc2nc(N)nc(n2)c3ccccc3)c1	7.24488773360493		A1AR bioactivity dataset
CHEMBL1097489_627110	CCN1C(=O)c2ccccc2c3c(O)nc(c4cccc(OCC=C)c4)n13	7.3		A1AR bioactivity dataset
CHEMBL136689_227480	COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1	6.95		A1AR bioactivity dataset
CHEMBL388458_387825	COc1cccc(c1)n2cc3c4ccccc4nc(N)c3n2	7.5		A1AR bioactivity dataset
CHEMBL3234951_1733469	Cc1ccc(cc1)c2nc(CSc3nc(N)c(C#N)c(n3)c4ccc5OCOc5c4)cs2	8.51		A1AR bioactivity dataset
CHEMBL242421_387826	CC(=O)Nc1nc2ccccc2c3cn(nc13)c4cccc(C)c4	6.69		A1AR bioactivity dataset
LUF5967	Cc1ccc(cc1)c2nc(c3ccccc3)c4nc[nH]c4n2	8.39254497678533		A1AR bioactivity dataset
CHEMBL242424_387829	Cc1cccc(c1)n2cc3c4ccccc4nc(NC(=O)c5ccccc5)c3n2	7.24		A1AR bioactivity dataset
CHEMBL3800301_2083669	COc1ccccc1n2cc3nc(CCCc4ccccc4)nc(N)c3n2	7.31		A1AR bioactivity dataset
LUF_5458	COc1ccc(CNc2nc(N)n3nc(nc3n2)c4occc4)cc1	7.60032627851896		A1AR bioactivity dataset
LUF6086	COc1ccc(cc1)c2cc(nc(N)c2C#N)c3occc3	7.46470587995723		A1AR bioactivity dataset
CHEMBL3317575_1782212	COc1ccccc1CCCc2nc(N)c3nn(cc3n2)c4ccccc4	8.88		A1AR bioactivity dataset
CHEMBL1935756_1273238	COc1ccc(NC(=O)Nc2nc3cnn(C)c3c4nc(nn24)c5occc5)cc1	6.89		A1AR bioactivity dataset
CHEMBL259178_433166	CC(O)CNc1nc2ccccc2n3nc(nc13)c4occc4	8.4		A1AR bioactivity dataset
LUF7405	COc1cccc(c1)c2nc(N)nc(SC3CCc4c(C)cccc34)n2	7.20620961530918		A1AR bioactivity dataset
CHEMBL1277302_713277	Cc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccccc4)c2c5cc(nn15)c6ccccc6	6.91		A1AR bioactivity dataset
CHEMBL576538_569003	COc1ccc(CC(=O)Nc2nc3nn(C)cc3c4nc(nn24)c5occc5)cc1	6.88		A1AR bioactivity dataset
LUF5966	Cc1ccc(cc1)c2nc(c3ccc(C)cc3)c4nc[nH]c4n2	6.62893213772826		A1AR bioactivity dataset
CHEMBL261345_432966	Nc1nc2ccccc2n3nc(nc13)c4occc4	8.25		A1AR bioactivity dataset
CHEMBL105913_173984	COc1ccc(cc1)n2cc3c4ccccc4nc(N)c3n2	7.4		A1AR bioactivity dataset
LUF7407	COc1ccc(cc1)C(=O)CCSc2nc(N)nc(n2)c3ccccc3	7.58670023591875		A1AR bioactivity dataset
LUF6826	COc1ccc(cc1)c2cc(nc(SCc3ccncc3)c2C#N)c4ccccc4	7.11918640771921		A1AR bioactivity dataset
CHEMBL3799215_2083671	COc1ccccc1n2cc3nc(Cc4ccccc4)nc(N)c3n2	6.99		A1AR bioactivity dataset
CHEMBL3800587_2083692	COc1cccc(Cn2cc3nc(nc(N)c3n2)c4oc(C)cc4)c1	6.92		A1AR bioactivity dataset
LUF6719	CC(C)n1cnc2c(NCc3ccccc3)ncnc12	7.13076828026902		A1AR bioactivity dataset
CHEMBL196259_329546	Cn1c(nc2c(N)nc(CCc3ccccc3)nc12)n4nccn4	7.1		A1AR bioactivity dataset
CHEMBL3317554_1782190	Nc1nc(Cc2ccccc2O)nc3cn(nc13)c4ccccc4	7.19		A1AR bioactivity dataset
LUF7406	COc1cc2C(CCc2cc1Br)Sc3nc(N)nc(n3)c4ccccc4	7.26760624017703		A1AR bioactivity dataset
CHEMBL468229_489033	Nc1nc(cc(c2cccc(OC(F)(F)F)c2)c1C#N)c3occc3	6.57		A1AR bioactivity dataset
CHEMBL1290782_717202	CN1C(=O)C(=C(CCc2ccccc2)c3cc(OCC(=O)NCc4ccccc4)ccc13)S(=O)(=O)C	6.8		A1AR bioactivity dataset
LUF6348	COc1ccc(Nc2ncnc3c2nc(Br)n3C)cc1	9.03715731879876		A1AR bioactivity dataset
LUF6830	Clc1ccc(cc1)c2cc(nc(SCCc3ccccc3)c2C#N)c4ccccc4	7		A1AR bioactivity dataset
CHEMBL242203_387821	COc1ccc(cc1)n2cc3c4ccccc4NC(=O)c3n2	6.75		A1AR bioactivity dataset
CHEMBL1277116_713089	O=C1N(Cc2ccccc2)N=C(c3cccnc3)c4c1ncn5nc(cc45)c6ccccc6	7.94		A1AR bioactivity dataset
CHEMBL1277025_712997	O=C1N(Cc2ccccc2)N=C(c3ccncc3)c4c1ncn5nc(cc45)c6ccccc6	7.99		A1AR bioactivity dataset
CHEMBL3314879_1781604	CNC(=O)c1cnc(NC(=O)Cc2ccccc2)n3nc(nc13)c4occc4	6.53		A1AR bioactivity dataset
CHEMBL3314882_1781607	O=C(Cc1ccccc1)Nc2ncc(C(=O)NCCc3ccccc3)c4nc(nn24)c5occc5	6.5		A1AR bioactivity dataset
LUF6940	C1CCC(C1)c2nc3nc(nc(c4ccccc4)n3n2)c5ccccc5	7.11918640771921		A1AR bioactivity dataset
LUF6832	N#Cc1c(SCCc2ccccc2)nc(cc1c3ccccc3)c4ccccc4	6.95078197732982		A1AR bioactivity dataset
CHEMBL1276852_712823	Fc1ccc(cc1)C2=NN(Cc3ccccc3)C(=O)c4ncn5nc(cc5c24)c6ccccc6	6.6		A1AR bioactivity dataset
CHEMBL1277925_713907	CCCc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	7.55		A1AR bioactivity dataset
CHEMBL381112_346322	Cc1ccc(cc1)c2[nH]c(nc3nc(nc23)C4CCCCC4)c5ccccc5	7.44		A1AR bioactivity dataset
LUF6123	Cc1cccc(c1)c2cc(nc(N)c2C#N)c3occc3	7.19111413264019		A1AR bioactivity dataset
CHEMBL1276939_712911	Fc1cccc(c1)C2=NN(Cc3ccccc3)C(=O)c4ncn5nc(cc5c24)c6ccccc6	7.03		A1AR bioactivity dataset
CHEMBL194290_329540	Cc1nc(N)c2nc(n(C)c2n1)n3nccn3	7.98		A1AR bioactivity dataset
GIFT_242	COc1ccc(cc1)C(=O)Nc2cc(ncn2)c3ccccc3	6.69897000433602		A1AR bioactivity dataset
CHEMBL390407_387831	COc1ccc(cc1)n2cc3c4ccccc4nc(NC(=O)c5ccccc5)c3n2	6.6		A1AR bioactivity dataset
CHEMBL205192_346740	Cc1ccc(cc1)c2nc(c3ccc(C)cc3)c4[nH]cnc4n2	6.63		A1AR bioactivity dataset
LUF_5438	OC(=O)COc1ccc(cc1)C(=O)Nc2nc(ns2)c3ccccc3	8.13667713987954		A1AR bioactivity dataset
CHEMBL411319_432999	O=C(Cc1ccccc1)Nc2nc3ccccc3n4nc(nc24)c5occc5	7.2		A1AR bioactivity dataset
CHEMBL2311741_1510780	COc1cccc(c1)c2cc(NC(=O)C)nc(n2)c3cccc(OC)c3	7.65		A1AR bioactivity dataset
CHEMBL261167_432963	C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5ccccc5	6.99		A1AR bioactivity dataset
CHEMBL405868_433165	OCCNc1nc2ccccc2n3nc(nc13)c4occc4	8.5		A1AR bioactivity dataset
CHEMBL410264_433410	C(Nc1nc2ccccc2n3nc(nc13)c4occc4)c5occc5	7.48		A1AR bioactivity dataset
CHEMBL2377091_1558935	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4cccc(c4)C#N	6.89		A1AR bioactivity dataset
CHEMBL258849_433133	COCCNc1nc2ccccc2n3nc(nc13)c4occc4	6.52		A1AR bioactivity dataset
CHEMBL3317580_1782217	Nc1nc(CCCc2ccc(O)cc2)nc3cn(nc13)c4ccccc4	7.75		A1AR bioactivity dataset
CHEMBL3317568_1782205	Nc1nc(Cc2cccc(O)c2)nc3cn(nc13)c4ccccc4	6.51		A1AR bioactivity dataset
CHEMBL388250_387822	COc1cccc(c1)n2cc3c4ccccc4NC(=O)c3n2	7.85		A1AR bioactivity dataset
CHEMBL3317579_1782216	Nc1nc(CCCc2cccc(O)c2)nc3cn(nc13)c4ccccc4	9.66		A1AR bioactivity dataset
CHEMBL3233035_1733800	Nc1nc(SCc2c[nH]cn2)nc(c3ccc4OCOc4c3)c1C#N	7.08		A1AR bioactivity dataset
CHEMBL2115302_1387253	Cc1cccnc1Nc2nc(c3cccc(c3)C#N)c(s2)n4ccnc4	8.1		A1AR bioactivity dataset
LUF6824	Clc1ccc(cc1)c2cc(nc(SCc3ccccc3)c2C#N)c4ccccc4	7.07058107428571		A1AR bioactivity dataset
LUF6821	Fc1ccc(CSc2nc(cc(c3ccccc3)c2C#N)c4ccccc4)cc1	7		A1AR bioactivity dataset
CHEMBL3317574_1782211	Nc1nc(CCCc2ccccc2)nc3cn(nc13)c4ccccc4	8.28		A1AR bioactivity dataset
CHEMBL3753083_2059174	Cc1nc(N)c2nn(nc2n1)c3ccccc3	6.67		A1AR bioactivity dataset
CHEMBL3234964_1733482	Nc1nc(SCc2csc(n2)N3CCOCC3)nc(c4ccc5OCOc5c4)c1C#N	8.72		A1AR bioactivity dataset
CHEMBL3234965_1733483	Nc1nc(SCc2cscn2)nc(c3ccc4OCOc4c3)c1C#N	8.01		A1AR bioactivity dataset
CHEMBL222201_368953	CCOc1cc(ccc1O)c2cc(nc(N)c2C#N)c3ccc(O)cc3	7.38		A1AR bioactivity dataset
LUF6820	Fc1ccccc1CSc2nc(cc(c3ccccc3)c2C#N)c4ccccc4	7.04575749056067		A1AR bioactivity dataset
CHEMBL139182_231250	COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.6		A1AR bioactivity dataset
LUF6065	Nc1nc(nc(c1Br)c2ccc3OCOc3c2)c4ccccc4	8.24412514432751		A1AR bioactivity dataset
CHEMBL3234943_1733461	CN(C)c1ccc(cc1)c2nc(SCc3csc(n3)c4ccc(Cl)cc4)nc(N)c2C#N	6.63		A1AR bioactivity dataset
CHEMBL262089_433093	OCCN(CCO)c1nc2ccccc2n3nc(nc13)c4occc4	7.23		A1AR bioactivity dataset
CHEMBL144979_238713	COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c4nc(nn24)c5occc5)cc1	8.12		A1AR bioactivity dataset
CHEMBL3753937_2059092	Nc1nc(nc2cn(Cc3ccccc3)nc12)c4ccccc4	6.6		A1AR bioactivity dataset
LUF5953	C1CCC(OC1)n2c(nc3c(nc(nc23)c4ccccc4)c5ccccc5)C6CCCC6	6.97061622231479		A1AR bioactivity dataset
CHEMBL1834701_1178748	Fc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)Cc6ccccc6)n3n2	6.64		A1AR bioactivity dataset
LUF6055	Nc1nc(nc(c2ccc3OCOc3c2)c1C#N)c4ccccc4	8.30980391997149		A1AR bioactivity dataset
LUF6823	Cc1ccc(cc1)c2cc(nc(SCc3ccccn3)c2C#N)c4ccccc4	7.38721614328026		A1AR bioactivity dataset
LUF7397	COc1cccc(c1)c2nc(N)nc(SC3CCc4cc(Br)c(OC)cc34)n2	7.1249387366083		A1AR bioactivity dataset
CHEMBL358735_239617	COc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c4nc(nn24)c5occc5)cc1	6.76		A1AR bioactivity dataset
LUF7399	COc1cccc(c1)c2nc(N)nc(SCCOc3cccc(Cl)c3)n2	7.50863830616573		A1AR bioactivity dataset
LUF7287	Nc1nc(SCCOc2ccccc2)nc(n1)c3ccccc3	7.29843201494407		A1AR bioactivity dataset
CHEMBL3313941_1781600	Nc1ncc(C(=O)NCCc2ccccc2)c3nc(nn13)c4occc4	7.24		A1AR bioactivity dataset
CHEMBL204779_346422	COc1ccc(cc1)c2[nH]c(nc3nc(nc23)C4CCCCC4)c5ccccc5	8.43		A1AR bioactivity dataset
CHEMBL3798766_2083688	COc1ccccc1Cn2cc3nc(nc(N)c3n2)c4occc4	7.01		A1AR bioactivity dataset
LUF6082	COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3occc3	6.60554831917378		A1AR bioactivity dataset
GIFT_5	O=C(Nc1ccccc1)Nc2nc(nc3ccccc23)c4cccnc4	6.76955107862173		A1AR bioactivity dataset
LUF6822	Cc1ccc(cc1)c2cc(nc(SCc3ccccc3)c2C#N)c4ccccc4	7.06550154875643		A1AR bioactivity dataset
CHEMBL422820_231184	COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c5nc(nn25)c6occc6)cc1	6.7		A1AR bioactivity dataset
CHEMBL594905_591751	COc1ccccc1CNC(=O)c2nc(N)nc(n2)c3occc3	6.7		A1AR bioactivity dataset
LUF6890	C1CCC(C1)c2cc3nc(nc(c4ccccc4)n3n2)c5ccccc5	7.13076828026902		A1AR bioactivity dataset
CHEMBL375164_368946	COc1cc(ccc1O)c2cc(nc(N)c2C#N)c3ccc(O)cc3	7.03		A1AR bioactivity dataset
CHEMBL1935762_1273244	Nc1nc2cn(CCc3ccccc3)nc2c4nc(nn14)c5occc5	8.31		A1AR bioactivity dataset
LUF_5462	CN(Cc1ccccc1)c2nc(N)n3nc(nc3n2)c4occc4	7.29413628771608		A1AR bioactivity dataset
CHEMBL1834698_1178745	Clc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2	6.66		A1AR bioactivity dataset
CHEMBL1091267_623049	Brc1ccc(cc1)c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c6ccccc6)n3n2	6.57		A1AR bioactivity dataset
GIFT_315	COc1ccccc1NC(=O)Nc2nc(cc3ccccc23)c4ccccn4	7.09264239519572		A1AR bioactivity dataset
LUF6066	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3)C5CCCC5	7.71896663275227		A1AR bioactivity dataset
LUF6010	Nc1nc(cc(c2ccc(OC(F)F)cc2)c1C#N)c3ccccc3	6.93181413825384		A1AR bioactivity dataset
LUF6069	O=C(Nc1cc(nc(n1)c2ccccc2)c3ccc4OCOc4c3)C5CC5	7.84466396253494		A1AR bioactivity dataset
CHEMBL3234962_1733480	Nc1nc(SCc2csc(n2)c3ccccc3)nc(c4ccc5OCOc5c4)c1C#N	8.41		A1AR bioactivity dataset
CHEMBL164325_275721	CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n4nc(nc24)c5occc5)n1	6.61		A1AR bioactivity dataset
CHEMBL1277926_713908	CC(C)c1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	6.72		A1AR bioactivity dataset
LUF6013	Nc1nc(cc(c2cccc(OC(F)(F)F)c2)c1C#N)c3ccccc3	7.47366072261016		A1AR bioactivity dataset
CHEMBL3234940_1733458	Nc1nc(SCc2csc(n2)c3ccc(Cl)cc3)nc(c4ccc(O)cc4)c1C#N	7.82		A1AR bioactivity dataset
CHEMBL330286_149856	CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n4nc(nc24)c5occc5)n1	6.53		A1AR bioactivity dataset
CHEMBL142926_238388	COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c4nc(nn24)c5occc5)cc1	6.52		A1AR bioactivity dataset
GIFT_6	O=C(Nc1ccccc1)Nc2nc(nc3ccccc23)c4ccncc4	6.77989191195994		A1AR bioactivity dataset
CHEMBL3314875_1781599	CNC(=O)c1cnc(N)n2nc(nc12)c3occc3	6.87		A1AR bioactivity dataset
LUF7408	Cc1ccc(cc1)C(=O)CCSc2nc(N)nc(n2)c3ccccc3	7.32057210338788		A1AR bioactivity dataset
LUF7294	Cc1cccc(CCCSc2nc(N)nc(n2)c3ccccc3)c1	7.41228903498109		A1AR bioactivity dataset
GIFT_295	COc1ccccc1NC(=O)Nc2nc(nc3ccccc23)c4ccccn4	6.66756154008439		A1AR bioactivity dataset
CHEMBL3234953_1733471	Nc1nc(SCc2csc(n2)c3ccc4OCOc4c3)nc(c5ccc6OCOc6c5)c1C#N	8.6		A1AR bioactivity dataset
CHEMBL292917_93525	OC(=O)CCCN1N=C(C=CC1=O)c2c(nn3ccccc23)c4ccccc4	7.92		A1AR bioactivity dataset
CHEMBL3317559_1782195	Nc1nc(Cc2ccc3OCOc3c2)nc4cn(nc14)c5ccccc5	7.13		A1AR bioactivity dataset
LUF7284	Nc1nc(SCCc2ccccc2)nc(n1)c3ccccc3	7.37882371822496		A1AR bioactivity dataset
CHEMBL350261_274549	CCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n4nc(nc24)c5occc5)n1	6.56		A1AR bioactivity dataset
CHEMBL3234960_1733478	Nc1nc(SCc2csc(n2)c3ccc(cc3)C(F)(F)F)nc(c4ccc5OCOc5c4)c1C#N	7.75		A1AR bioactivity dataset
CHEMBL1278011_713993	CCc1nc2C(=O)N(Cc3ccccc3)N=C(c4cccnc4)c2c5cc(nn15)c6ccccc6	6.74		A1AR bioactivity dataset
CHEMBL3234936_1733454	Nc1nc(SCc2csc(n2)c3ccc(Cl)cc3)nc(c4ccc(OCCO)cc4)c1C#N	8.32		A1AR bioactivity dataset
CHEMBL1277846_713827	CCc1nc2C(=O)N(Cc3ccccc3)N=C(c4ccncc4)c2c5cc(nn15)c6ccccc6	7.14		A1AR bioactivity dataset
CHEMBL78595_128148	Cc1[nH]c2nc(nc(N[C@@H]3CC[C@@H](O)CC3)c2c1C)c4ccccc4	7.6		A1AR bioactivity dataset