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{"sheet":"Annex_3","index":0,"n_rows":173,"n_cols":8,"rows_kept":173,"flags":["formulas_cached_only"]}
["ID","CAS NUMBER","NAME","SMILES","DB (A = ARNOT, E = EURAS)"," EXPERIMENTAL LOGP (max between Arnot and EPI DB )","MEAN LogBCF ","CAESAR MODEL (HM) PREDICTION (* indicates compounds out of domain)"]
[2,"50-30-6","2,6DICHLOROBENZOIC ACID","O=C(O)c1c(Cl)cccc1(Cl)","A_E",2.23,-0.22184874961635634,1.041333]
[6,"51-44-5","3,4DICHLOROBENZOIC ACID","O=C(O)c1ccc(Cl)c(Cl)c1","A_E",3.25,-0.16931054207960647,1.055847]
[8,"55-38-9","FENTHION","CSc1ccc(cc1(C))OP(=S)(OC)OC","A_E",4.09,1.9627896843700465,1.354113]
[11,"56-38-2","Phosphorothioic acid, O,O-diethyl-O-(4-nitrophenyl)ester","O=[N+]([O-])C1=C/C=C(/O[P](=[S])(OCC)OCC)C=C1","A",3.83,1.9912260756924949,1.134582]
[21,"62-53-3","Benzenamine","N/C1=C/C=CC=C1","A",0.9,0.2041199826559248,0.545362]
[23,"62-73-7","DICHLORVOS","COP(=O)(OC)OC=C(Cl)Cl","A_E",1.47,-0.1989700043360188,0.094605]
[24,"66-81-9","CYCLOHEXIMIDE","O=C1NC(=O)CC(C1)CC(O)C2CC(C)CC(C)C2(=O)","A_E",0.55,-0.036430178484529604,0.279702]
[36,"75-15-0","CARBON DISULFIDE","S=C=S","A_E",1.94,1.2833702713486024,"0.237414*"]
[40,"75-71-8","DICHLORODIFLUOROMETHANE","FC(F)(Cl)Cl","A_E",2.16,0.8765609014068494,0.688224]
[41,"75-98-9","TRIMETHYLACETIC ACID","O=C(O)C(C)(C)C","A_E",1.48,0.16164056257230056,0.208841]
[50,"77-47-4","HEXACHLOROPENTADIENE","ClC=1C(Cl)=C(Cl)C(Cl)(Cl)C=1(Cl)","A_E",5.04,1.1823495377666793,"1.391133*"]
[68,"81-15-2","2,4,6TRINITRO5TERTBUTYL1,3XYLENE","O=[N+]([O-])c1c(c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C","A_E","",3.651357647417077,"1.668882*"]
[70,"81-88-9","RHODAMINE B","CC[N+](CC)=C3C=CC2=C(C=1C=CC(=CC=1OC2=C3)N(CC)CC)C4=CC=C/C=C4/C(=O)O[H]","A_E",1.95,-0.234630270739436,1.12886]
[76,"83-79-4","[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one,1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, [2R-(2à,6aà,12aà)]-","CC(=C)[C@@]1([H])CC2=C(O1)C=CC5=C2O[C@@]4([H])COC3=CC(OC)=C(C=C3[C@]4([H])C5=O)OC","A",4.1,1.41,0.771754]
[78,"84-57-1","1(2',5'DICHLORO4'SULFOPHENYL)3METHYL5PYRAZOLONE","Clc1cc(c(Cl)cc1N2N=C(C)CC2(=O))S(=O)(=O)O","A_E","",0.9780770024155314,0.247595]
[79,"84-74-2","1,2-Benzenedicarboxylic acid, dibutyl ester","CCCCOC(=O)C1=CC=C/C=C1/C(=O)OCCCC","A",4.72,2.229122459027566,1.845499]
[83,"85-68-7","BENZYL BUTYL PHTHALATE","CCCCOC(=O)c2ccccc2(C(=O)OCc1ccccc1)","A-E",4.91,0.8773173556826057,2.032128]
[84,"85-83-6","SOLVENT RED 24","Cc4ccccc4(N=Nc3ccc(N=Nc2c(O)ccc1ccccc12)c(C)c3)","E","",0.7518953415285906,"1.664558*"]
[89,"87-40-1","Benzene, 1,3,5-trichloro-2-methoxy-","CO/C1=C(\\[Cl])C=C([Cl])C=C1[Cl]","A",4.11,2.806179973983887,"1.896305*"]
[96,"88-06-2","2,4,6TRICHLOROPHENOL","Clc1cc(Cl)c(O)c(Cl)c1","E",3.69,1.9444826721501687,"1.45086*"]
[98,"88-44-8","2AMINO5METHYL BENZENESULFONIC ACID","O=S(=O)(O)c1cc(ccc1(N))C","A_E","",0.10102999566398096,0.208307]
[103,"88-85-7","DINOSEB","O=[N+]([O-])c1cc(c(O)c(c1)C(C)CC)[N+](=O)[O-]","A-E",3.69,0.29054120380715537,1.074639]
[104,"88-89-1","2,4,6TRINITROPHENOL","O=[N+]([O-])c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]","A_E",2.03,-0.13934151936654715,"0.302756*"]
[112,"90-94-8","4,4BIS(DIMETHYLAMINO)BENZOPHENONE","CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C","A_E",4.07,1.5913391212048371,1.785045]
[118,"91-58-7","Naphthalene, 2-chloro-","[Cl]/C2=C/C1=CC=CC=C1C=C2","A",3.98,3.63,3.046285]
[128,"95-48-7","Phenol, 2-methyl-","C/C1=C/C=C/C=C1/O","A",1.95,1.03,0.802086]
[144,"96-12-8","1,2DIBROMO3CHLOROPROPANE","ClCC(Br)CBr","A_E",2.96,1.1459223309026076,1.649572]
[147,"96-45-7","ETHYLENETHIOUREA","S=C1NCCN1","A_E",-0.66,-0.1520866909024517,0.083452]
[160,"98-84-0","ALPHAMETHYLBENZYLAMINE","NC(c1ccccc1)C","E","",0.6409709667204124,0.708006]
[165,"99-65-0","Benzene, 1,3-dinitro-","O=[N+]([O-])C=1C=C(C=CC=1)[N+](=O)[O-]","A",1.49,0.773089986991944,0.570163]
[172,"100-25-4","Benzene, 1,4-dinitro-","O=[N+]([O-])C1=CC=C(C=C1)[N+](=O)[O-]","A",1.46,-0.39691001300805645,0.557922]
[177,"101-02-0","Phosphorous acid, triphenyl ester","[P](O/C1=C/C=CC=C1)(O/C2=C/C=CC=C2)O/C3=C/C=CC=C3","A",6.62,2.3944516808262164,2.019026]
[190,"104-40-5","4NONYLPHENOL ","CCCCCCCCCc1ccc(O)cc1","A_E",5.76,2.5463532842216887,2.885364]
[191,"104-88-1","4-Chlorobenzaldehyde","O=CC=1C=CC([Cl])=CC=1","A",2.1,0.3198076739810351,0.873207]
[196,"106-46-7","1,4DICHLOROBENZENE","Clc1ccc(Cl)cc1","A-E",3.52,2.364588260779021,2.239677]
[197,"106-47-8","PCHLOROANILINE","Nc1ccc(Cl)cc1","A-E",1.83,0.36917619131490514,0.898264]
[202,"108-36-1","1,3DIBROMOBENZENE","Brc1cccc(Br)c1","E",3.75,2.7781512503836434,2.618864]
[203,"108-42-9","MCHLOROANILINE","Clc1cccc(N)c1","A_E",1.88,0.12137816695353748,0.796795]
[214,"108-95-2","Phenol","O/C1=C/C=CC=C1","A",1.46,1.24,0.519864]
[219,"110-30-5","1,2BIS(STEAROYLAMINO)ETHANE","CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC","E","",0.31874486475625535,"0.200708*"]
[222,"110-91-8","MORPHOLINE","O1CCNCC1","A_E",-0.86,0.09642227119610665,0.112408]
[238,"118-44-5","1NAPHTHALENAMINE, NETHYL","CCNc1cccc2ccccc12","A_E",3.45,2.364288026679361,1.947203]
[240,"118-79-6","Phenol, 2,4,6-tribromo-","[Br]C=1/C=C(/[Br])C=C([Br])C=1O","A",4.13,2.7101173651118162,"0.817662*"]
[243,"119-12-0","PYRIDAPHENTHION","CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2","A_E",3.2,0.8268533271425487,1.379885]
[246,"119-56-2","BENZENEMETHANOL, 4CHLORO.ALPHA.PHENYL","Clc1ccc(cc1)C(O)c2ccccc2","A_E",3.61,1.8427674609553928,2.273623]
[251,"120-52-5","P,P'DIBENZOYLQUINONEDIOXIME","O=C(ON=C1C=CC(C=C1)=NOC(=O)c2ccccc2)c3ccccc3","A_E","",0.4332568500899232,1.739841]
[252,"120-54-7","DIPENTAMETHYLENE THIURAMTETRASULFIDE","S=C(SSSSC(=S)N1CCCCC1)N2CCCCC2","A_E","",1.1198328020323536,0.714023]
[254,"120-78-5","2,2'DITHIOBISBENZOTHIAZOLE","c1cccc2sc(nc12)SSc3nc4ccccc4s3","A_E","",1.1501998278428758,1.74]
[257,"121-14-2","Benzene, 1-methyl-2,4-dinitro-","CC=1C=CC(=CC=1[N+](=O)[O-])[N+](=O)[O-]","A",1.98,0.8299781793242202,0.786361]
[260,"121-75-5","MALATHION","CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC","A_E",2.36,1.0063940630313972,"0.325519*"]
[264,"122-34-9","SIMAZINE","CCNc1nc(Cl)nc(NCC)n1","A_E",2.18,0.7985531095682662,0.863939]
[288,"137-26-8","THIRAM","S=C(SSC(=S)N(C)C)N(C)C","A_E",1.73,0.5353060978932892,0.111627]
[301,"2497-06-5","DISULFOTON SULFONE","C(CS(=O)(=O)CC)SP(=S)(OCC)OCC","E",1.87,0.3406206186877936,"0.427904*"]
[302,"2497-07-6","DISULFOTON SULFOXIDE","C(CS(=O)CC)SP(=S)(OCC)OCC","E",1.73,0,"0.322251*"]
[303,"298-04-4","DISULFOTON","C(CSCC)SP(=S)(OCC)OCC","E",4.02,2.6204328498041245,"0.621953*"]
[304,"226-36-8","Dibenz(a,h)acridine","C1=CC=C2C(=C1)C=CC=3N=C5C(=CC2=3)C=CC4=CC=CC=C45","A",5.73,2.0293837776852097,2.479675]
[305,"2597-03-7","FENTHOATE","CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1","A-E",3.69,1.432510000399685,"0.817588*"]
[307,"298-06-6","O,ODIETHYLDITHIOPHOSPHATE","S=P(S)(OCC)OCC","A_E","",0.1994850021680094,"0.111457*"]
[309,"306-52-5","Ethanol, 2,2,2-trichloro-, dihydrogen phosphate","[Cl]C([Cl])([Cl])CO[P](=O)(O)O","A",1.13,0.07766801873253093,-0.07702]
[312,"328-84-7","3,4DICHLOROBENZOTRIFLUORIDE","Clc1ccc(cc1(Cl))C(F)(F)F","E","",3.1760912590556813,3.047031]
[315,"333-41-5","DIAZINON","CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C","A_E",3.81,1.7332400603170321,"1.065268*"]
[317,"346-10-1","2FLUOROBUTANAMIDE5[2(2,4DITAMYLPHENOXY)BU","O=C(Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1)C(Oc2ccc(cc2C(C)(C)CC)C(C)(C)CC)CC","E","",0.4888618026444239,"0.575622*"]
[323,"482-89-3","2(1,3DIHYDRO3OXO2HIOL2YLIDENE)1,2DI*","O=C1c4ccccc4(NC1=C3Nc2ccccc2C3(=O))","A_E",3.72,0.4564173720439827,0.957528]
[327,"504-03-0","2,6DIMETHYLPIPERIDINE","N1C(C)CCCC1C","A_E",1.53,0.1994850021680094,0.72002]
[332,"526-73-8","1,2,3TRIMETHYLBENZENE","Cc1cccc(C)c1(C)","A_E",3.66,2.321432175268014,2.173133]
[335,"534-52-1","4,6DINITROOCRESOL","O=[N+]([O-])c1cc(c(O)c(c1)C)[N+](=O)[O-]","A-E",2.13,0.12615240537496078,0.403202]
[341,"544-76-3","NHEXADECANE","CCCCCCCCCCCCCCCC","E","",1.6538506850036478,2.532276]
[343,"554-84-7","Phenol, 3-nitro-","OC=1C=C(C=CC=1)[N+](=O)[O-]","A",2,1.4,0.366862]
[345,"556-67-2","Cyclotetrasiloxane, octamethyl-","C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1","A",5.1,4.085252792158043,"0.467545*"]
[346,"569-64-2","MALACHITE GREEN","c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C","A_E",0.62,1.853746244528524,1.86609]
[349,"577-11-7","BIS(2ETHYLHEXYL) SODIUM SULFOSUCCINATE","CCCC[C@]([H])(COC(=O)C[C@]([H])(C(=O)OC[C@@]([H])(CCCC)CC)[S](=O)(=O)O[H])CC","A_E","",0.46068136449831476,0.731396]
[358,"606-20-2","Benzene, 2-methyl-1,3-dinitro-","C/C1=C(/C=C/C=C1/[N+](=O)[O-])[N+](=O)[O-]","A",2.1,1.343089986991944,0.75975]
[363,"610-09-3","CIS1,2CYCLOHEXANEDICARBOXYLIC ACID","O=C(O)C1CCCCC1(C(=O)O)","E","",-0.19897000433601877,0.124267]
[377,"634-67-3","2,3,4TRICHLOROANILINE","Nc1ccc(Cl)c(Cl)c1(Cl)","E",3.33,2,1.449048]
[378,"634-90-2","1,2,3,5TETRACHLOROBENZENE","Clc1cc(Cl)c(Cl)c(Cl)c1","E",4.56,3.12057393120585,3.408485]
[379,"634-91-3","3,4,5TRICHLOROANILINE","Clc1cc(N)cc(Cl)c1(Cl)","E",3.32,2.359835482339888,1.447228]
[381,"636-28-2","1,2,4,5TETRABROMOBENZENE","Brc1cc(Br)c(Br)cc1(Br)","E",5.13,3.7993405494535817,3.481171]
[382,"636-30-6","2,4,5TRICHLOROANILINE","Clc1cc(Cl)c(N)cc1(Cl)","E",3.45,2.330413773349191,1.650211]
[383,"639-58-7","TRIPHENYLTIN CHLORIDE","c1ccc(cc1)[Sn](c2ccccc2)(c3ccccc3)Cl","E",4.19,3.141136090120739,"2.694854*"]
[384,"680-31-9","HEXAMETHYLPHOSPHORAMIDE","O=P(N(C)C)(N(C)C)N(C)C","A_E",0.28,-0.8005149978319903,0.460216]
[386,"732-11-6","PHOSMET","O=C1c2ccccc2(C(=O)N1CSP(OC)(OC)=S)","A_E",2.78,0.48941175053710106,"0.439682*"]
[388,"760-23-6","3,4DICHLORO1BUTENE","C=CC(CCl)Cl","A_E","",0.6035479361133123,1.410851]
[390,"767-00-0","Benzonitrile, 4-hydroxy-","N#CC=1C=CC(O)=CC=1","A",1.6,0.91,0.461335]
[393,"791-31-1","TRIPHENYLSILANOL","O[Si](c1ccccc1)(c2ccccc2)c3ccccc3","A_E","",2.8525690974938995,"2.744669*"]
[398,"873-63-2","3-Chlorobenzenemethanol","[Cl]C=1C=C(C=CC=1)CO","A",1.94,1.3362851879987374,0.870839]
[399,"883-20-5","9METHYLPHENANTHRENE","Cc2cc1ccccc1c3ccccc23","E",5.15,2.5623824920313565,3.150753]
[402,"935-95-5","2,3,5,6TETRACHLOROPHENOL","Clc1cc(Cl)c(Cl)c(O)c1(Cl)","E",3.88,2.1522883443830563,"1.885104*"]
[403,"938-86-3","Benzene, 1,2,3,4-tetrachloro-5-methoxy-","[Cl]/C1=C(\\[Cl])C([Cl])=C(/C=C1/[Cl])OC","A",4.51,3.349878563201798,"2.081247*"]
[404,"944-61-6","Benzene, 1,2,3,4-tetrachloro-5,6-dimethoxy-","CO/C1=C(\\OC)C([Cl])=C([Cl])C([Cl])=C1[Cl]","A",4.86,4.400019635065158,"1.121554*"]
[405,"947-04-6","AZACYCLOTRIDECAN2ONE","O=C1NCCCCCCCCCCC1","A_E",2.92,0.2258535176464169,1.11966]
[406,"947-72-8","9-Chlorophenanthrene","[Cl]/C2=C/C1=CC=CC=C1C3=CC=CC=C23","A","",3.4944790162795902,3.504509]
[407,"950-37-8","METHIDATHION","O=C1N(N=C(OC)S1)CSP(OC)(OC)=S","A_E",2.2,0.5954677025100296,"0.087291*"]
[409,"1014-70-6","SIMETRYNE","CCNc1nc(SC)nc(NCC)n1","E",2.8,0.3096301674258988,0.853492]
[410,"1067-97-6","TRIBUTYLTIN HYDROXIDE","O[Sn](CCCC)(CCCC)CCCC","E",4.09,3.919949783600509,"2.10917*"]
[413,"1163-19-5","DECABROMODIPHENYL ETHER","Brc2c(Br)c(Br)c(Oc1c(Br)c(Br)c(Br)c(Br)c1(Br))c(Br)c2(Br)","E",5.24,1.1989700043360187,"1.021162*"]
[414,"1212-29-9","THIOUREA, N,N'DICYCLOHEXYL","S=C(NC1CCCCC1)NC2CCCCC2","A_E",3.69,0.6484077796010589,1.451747]
[417,"1461-22-9","TRINBUTYLTIN CHLORIDE","CCCC[Sn](CCCC)(CCCC)Cl","E",4.76,3.295786940251609,"3.127504*"]
[420,"1502-22-3","CYCLOHEXANONE, 2(1CYCLOHEXEN1YL)","O=C1CCCCC1C2=CCCCC2","A_E",3.17,0.5901241659054002,1.428131]
[422,"1582-09-8","Benzenamine, 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-","CCCN(CCC)C1=C(C=C(/C=C1/[N+](=O)[O-])C([F])([F])[F])[N+](=O)[O-]","A",5.34,3.513350798805957,2.08085]
[424,"1631-58-9","4(N,IMETHYLAMINO)1,2DITHIOLANE","N(C)(C)C1CSSC1","A_E","",1.7341737553779544,0.319115]
[427,"1746-01-6","2,3,7,8-Tetrachlorodibenzo[b,e][1,4]dioxin","[Cl]C=3C=C2OC1=CC([Cl])=C([Cl])C=C1OC2=CC=3[Cl]","A",6.8,4.5765700317048505,"3.016127*"]
[429,"1805-32-9","3,4DICHLOROBENZYL ALCOHOL","OCc1ccc(Cl)c(Cl)c1","A_E",2.74,0.4633294688789813,1.058253]
[431,"1825-31-6","1,4DICHLORONAPHTHALENE","Clc1ccc(Cl)c2ccccc12","E",4.8,3.7481880270062002,3.596594]
[435,"1897-45-6","CHLOROTHALONIL","N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1(Cl)","A_E",3.05,1.1191195883818752,0.871487]
[436,"1912-24-9","ATRAZINE","CCNc1nc(Cl)nc(NC(C)C)n1","A-E",2.75,0.4211761459775074,1.233679]
[437,"1934-21-0","ACID YELLOW23","O=C(O)C2=NN(C(=O)C2(N=Nc1ccc(cc1)S(=O)(=O)O))c3ccc(cc3)S(=O)(=O)O","A_E","",-0.030120186845345398,0.211363]
[438,"2027-17-0","2ISOPROPYLNAPHTHALENE","c1ccc2cc(ccc2(c1))C(C)C","E",4.9,4.1106746422206,3.067071]
[441,"2050-68-2","4,4'DICHLOROBIPHENYL","Clc1ccc(cc1)c2ccc(Cl)cc2","E",5.23,3.57978359661681,3.867994]
[448,"2371-42-8","2METHYLISOBORNEOL","C1(C)(O)C2(C)C(C)(C)C(CC2)C1","E","",1.4768991684543606,1.64647]
[450,"2437-79-8","2,2',4,4'-Tetrachloro-1,1-biphenyl","[Cl]C=1C=C/C(=C(/[Cl])C=1)C=2C=CC([Cl])=CC=2[Cl]","A",6.29,4.3904611639989035,4.626322]
[451,"2440-02-0","HEPTACHLORONORBORNENE","ClC1=C(Cl)C2(Cl)(C(Cl)CC1(Cl)C2(Cl)(Cl))","E","",4.049218022670182,"3.416395*"]
[452,"2465-27-2","BASIC YELLOW 2","N=C(c1ccc(cc1)N(C)C)c2ccc(cc2)N(C)C","A_E","",1.0388629452823694,1.787569]
[459,"2885-00-9","1OCTADECANETHIOL","SCCCCCCCCCCCCCCCCCC","E","",-0.037860356969059206,1.501628]
[460,"2921-88-2","CHLORPYRIFOS","CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1(Cl)","A_E",4.96,3.026464192057827,"1.686396*"]
[468,"3389-71-7","Hexachloronorbornadiene","[Cl]C1([Cl])[C@]2([Cl])C=C[C@@]1([Cl])C([Cl])=C2[Cl]","A","",3.806179973983887,"2.679877*"]
[469,"3520-72-7","PIGMENT ORANGE13","C/C6=N/N(c1ccccc1)C(=O)C6/N=N/c2ccc(cc2Cl)c5ccc(/N=N/C4C(\\C)=N/N(c3ccccc3)C4=O)c(Cl)c5","E","",0.5976730291742098,"0.5*"]
[471,"3674-75-7","9ETHYLPHENANTHRENE","c1ccc2c(c1)cc(c3ccccc23)CC","E",5.51,2.708112158549284,3.186143]
[472,"3761-41-9","FENTHION SULFOXIDE","COP(=S)(OC)Oc1ccc(S(C)=O)c(C)c1","A-E","",0.1345648142855278,0.78981]
[473,"3761-42-0","FENTHION SULFONE","COP(=S)(OC)Oc1ccc(c(C)c1)S(C)(=O)=O","A-E","",0.4757489538935209,0.832786]
[474,"3766-81-2","NME OSECBUPHENYL CARBAMATE","CNC(=O)Oc1ccccc1(C(C)CC)","A_E",2.78,0.45844605055728854,0.935057]
[475,"3811-49-2","SALITHION","COP1(=S)(OCc2ccccc2(O1))","A_E",2.67,1.0570767491114286,0.567954]
[476,"4051-66-5","N,N'DIOCTADECYLUREA","C(=O)(NCCCCCCCCCCCCCCCCCC)NCCCCCCCCCCCCCCCCCC","E","",1.4771212547196624,"0.234379*"]
[479,"4162-45-2","ETHOXYLATED TETRABROMOBISPHENOL A","OCCOc1c(Br)cc(cc1(Br))C(C)(C)c2cc(Br)c(OCCO)c(Br)c2","E","",2.255941680489437,"1.20221*"]
[491,"5586-15-2","DI2NAPHTHYL DISULFIDE","c3ccc4cc(SSc1ccc2ccccc2(c1))ccc4(c3)","E","",0.3850576473935508,1.963166]
[492,"5707-44-8","4ETHYLBIPHENYL","c1ccc(cc1)c2ccc(cc2)CC","E","",2.824125833916549,3.132309]
[493,"6130-75-2","Benzene, 1,2,4-trichloro-5-methoxy-","CO/C1=C/C([Cl])=C([Cl])C=C1[Cl]","A",3.85,2.775124795753456,"1.994613*"]
[494,"6165-51-1","1,4DIMETHYL2(1PHENYLETHYL)BENZENE","Cc1ccc(C)c(c1)C(C)c2ccccc2","E","",2.859138297294531,3.147226]
[495,"6358-85-6","PIGMENT YELLOW12","O=C(C)C(N=Nc1ccc(cc1(Cl))c3ccc(N=NC(C(=O)C)C(=O)Nc2ccccc2)c(Cl)c3)C(=O)Nc4ccccc4","E","",0.6187718690714372,"-0.04692*"]
[496,"6459-94-5","ACID RED114","C/C1=C/C=C(C=C1)[S](=O)(=O)O/C2=C/C=C(C=C2)N=NC=3C=CC(=CC=3C)C6=C/C=C(/N=N/C4=C(\\O[H])C=CC=5C=C(C=C(C4=5)[S](=O)(=O)O[H])[S](=O)(=O)O[H])C(C)=C6","A_E","",1.8514196315936173,"-0.43878*"]
[497,"6639-30-1","2,4,5TRICHLOROTOLUENE","Clc1cc(Cl)c(cc1(Cl))C","E",4.56,3.681241237375587,3.380259]
[504,"10315-98-7","NISOBUTYLMORPHOLINE","CC(C)CN1CCOCC1","A_E",1.17,0.15361844017746515,0.364501]
[506,"10496-18-1","DIDECYL DISULFIDE","CCCCCCCCCCSSCCCCCCCCCC","E","",1.1532125137753437,1.072738]
[513,"13286-32-3","IBP","O=P(SCc1ccccc1)(OCC)OCC","E",3.21,1.513872491173704,1.041403]
[514,"13358-11-7","N(2ETHYLHEXYL)1ISOPROPYL4METHYLBICYCLO[2,2","CCCCC(CC)CN1C(=O)C3C(C1(=O))C2(C=CC3(C)(CC2))C(C)C","A_E",5.96,3.1580826497595593,1.573357]
[515,"13464-24-9","MBP","Oc1ccc(cc1)C(=C)CC(C)(C)c2ccc(O)cc2","E","",1.591064607026499,2.117741]
[518,"13560-89-9","DODECACHLORO DODECAHYDRO DIMETHANODIBENZO CYCLOO","Cl\\C2=C(/Cl)C3(Cl)C1CCC4C(CCC1C2(Cl)C3(Cl)Cl)C5(Cl)C(\\Cl)=C(\\Cl)C4(Cl)C5(Cl)Cl","E","",2.0325283016780094,"0.94*"]
[525,"15087-24-8","3BENZYLIDENE CAMPHOR","O=C2C(=Cc1ccccc1)C3CCC2(C)C3(C)(C)","E","",2.440141253063004,2.2502]
[526,"15258-73-8","BENZENEMETHANOL, 2,6DICHLORO","OCc1c(Cl)cccc1(Cl)","A_E",2.02,0.3916677265334484,0.999615]
[529,"15972-60-8","Alachlor","CCC=1C=C/C=C(/CC)C=1N(COC)C(=O)C[Cl]","A",3.52,1.1205739312058498,1.119979]
[531,"16090-02-1","FLUORESCENT260","O=[S](=O)(O[H])C1=CC(=C/C=C1/C=C/C=2C=CC(=CC=2[S](=O)(=O)O[H])N([H])C3=NC(=NC(=N3)N4CCOCC4)N([H])C5=CC=CC=C5)N([H])C6=NC(=NC(=N6)N7CCOCC7)N([H])C=8C=CC=CC=8","A_E","",0.9603469535029023,"-0.38996*"]
[535,"16766-29-3","Benzene, 1,2,3-trichloro-4,5-dimethoxy-","CO/C1=C/C([Cl])=C([Cl])C([Cl])=C1OC","A",4.01,3.5,"1.000756*"]
[536,"17095-24-8","REACTIVE BLACK 5","O=[S](=O)(O[H])C3=CC=2C=C(C(/N=N/C=1C=CC(=CC=1)[S](=O)(=O)CCO[S](=O)(=O)O[H])=C(C=2C(O[H])=C3/N=N/C4=C/C=C(C=C4)[S](=O)(=O)CCO[S](=O)(=O)O[H])N([H])[H])[S](=O)(=O)O[H]","A_E","",0.5406963425791126,"-1.23998*"]
[539,"18708-70-8","1,3,5TRICHLORO2NITROBENZENE","Clc1cc(Cl)c(c(Cl)c1)[N+](=O)[O-]","A_E",3.69,2.5284051155107807,1.800665]
[540,"19666-30-9","OXADIAZON","CC(C)Oc1cc(c(Cl)cc1(Cl))N2N=C(OC2(=O))C(C)(C)C","A_E",4.8,1.892148249475079,1.707143]
[556,"26306-61-6","2,4,6TRICHLORO4'AMINOPHENYL ETHER","Nc1ccc(cc1)Oc2c(Cl)cc(Cl)cc2(Cl)","E","",1.954242509439325,"3.007362*"]
[557,"26530-20-1","3(2H)-Isothiazolone, 2-octyl-","CCCCCCCCN1[S]C=CC1=O","A",2.45,2.2174839442139063,2.014445]
[561,"26787-65-5","ETHANEDIOL ESTER MONTANIC ACID","C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCC)OCCO","E","",1.2707896219732904,"0.551914*"]
[565,"28249-77-6","BENTHIOCARB","CCN(CC)C(=O)SCc1ccc(Cl)cc1","A_E",3.4,2.2672218033087748,1.525899]
[567,"28680-44-6","HEXACHLORONORBORNADIENE","ClC1=C(Cl)C2(Cl)(CC1(Cl)C(Cl)=C2(Cl))","E","",3.806179973983887,"2.973802*"]
[585,"35065-27-1","2,2',4,4',5,5'-Hexachloro-1,1'-biphenyl","[Cl]C=1C=C(C([Cl])=CC=1[Cl])C2=CC([Cl])=C([Cl])C=C2[Cl]","A",7.75,5.693830364683608,"4.371982*"]
[587,"36065-30-2","2,4,6TRIBROMOPHENYL(2METHYL2,3DIBROMOPROPYL)","O(c1c(cc(cc1Br)Br)Br)CC(C)(CBr)Br","A_E","",4.360563572792223,"2.482548*"]
[596,"41122-70-7","4'NHEXYL4CYANOBIPHENYL","CCCCCCc1ccc(cc1)c2ccc(C#N)cc2","A_E","",3.64702937979615,2.613625]
[600,"42240-73-3","2,2',3,3'TETRACHLORO4,4'DIAMINODIPHENYLMETHAN","C1=CC(=C(C(=C1CC2=C(C(=C(C=C2)N)Cl)Cl)Cl)Cl)N","A_E","",3.3791196263258065,3.29]
[602,"50375-10-5","Benzene, 1,2,4-trichloro-3-methoxy-","CO/C1=C(\\[Cl])C=CC([Cl])=C1[Cl]","A",3.64,2.5255846386562624,"2.049007*"]
[604,"50925-42-3","DIRECT YELLOW86","O=[S](=O)(O[H])C1=CC=CC7=C1/C=C(/N=N/C2=C/C=C(/C=C2/C)N([H])C3=NC(=NC(=N3)N([H])C=6C=CC(/N=N/C5=C/C4=C(C=C/C=C4/[S](=O)(=O)O[H])C(=C5)[S](=O)(=O)O[H])=C(C)C=6)N([H])CCO[H])C=C7[S](=O)(=O)O[H]","E","",0.49781759729877495,"-0.57093*"]
[606,"51892-26-3","2,4DICHLORODIPHENYLETHER","Clc2ccc(Oc1ccccc1)c(Cl)c2","E",4.93,3.9684829485539352,3.350353]
[607,"52322-80-2","1,2,4-Trichloro-5-phenoxybenzene","[Cl]/C1=C/C([Cl])=C([Cl])C=C1O/C2=C/C=CC=C2","A",5.44,3.644612342013426,"3.727313*"]
[608,"54135-80-7","2,3,4TRICHLOROANISOLE","COc1ccc(Cl)c(Cl)c1(Cl)","E",3.74,2.963787827345555,"1.958227*"]
[609,"54135-81-8","Benzene, 1,2,5-trichloro-3-methoxy-","Clc1c(OC)cc(Cl)cc1Cl","A",3.93,3.091080469347333,"2.05*"]
[614,"57567-84-7","4METHYLCYCLOHEXANE1,2DICARBOXYLIC ACID","C(=O)(O)C1C(C(=O)O)CC(C)CC1","A_E","",-0.15968969065610292,0.210478]
[629,"66230-04-4","SFENVALERATE","N#CC(OC(=O)C(C(C)C)c1ccc(Cl)cc1)c3cccc(Oc2ccccc2)c3","E",6.22,3.1743505974793798,1.645798]
[630,"66735-04-4","PTBUTYLALPHAMETHYLHYDRO CINNAMIC ACID","OC(=O)C(C)Cc1ccc(cc1)C(C)(C)C","A_E","",0.35092855449464355,1.799983]
[637,"119168-77-3","TEBUFENPYRAD","CCc2nn(C)c(C(=O)NCc1ccc(cc1)C(C)(C)C)c2(Cl)","E",4.61,1.130333768495006,1.468598]
[644,"84-15-1","1,1 :2 ,1  -Terphenyl","c1(c(c2ccccc2)cccc1)c1ccccc1","A","",3.110026009521825,3.1]
[646,"92-94-4","1,1 :4 ,1  -Terphenyl","c1(c2ccccc2)ccc(c2ccccc2)cc1","A",6.03,1.7729094001062224,3.09]
[647,"99-62-7","Benzene, 1,3-bis(1-methylethyl)-","c1(cc(ccc1)C(C)C)C(C)C","A",4.9,3.1591854953942757,3.03]
[648,"102-82-9","1-Butanamine, N,N-dibutyl-","N(CCCC)(CCCC)CCCC","A","",1.1989700043360187,2.51]
[649,"115-86-6","Phosphoric acid, triphenyl ester","P(Oc1ccccc1)(Oc1ccccc1)(Oc1ccccc1)=O","A",4.59,2.4764473839070917,2.12]
[650,"117-18-0","1,2,4,5-Tetrachloro-3-nitrobenzene","c1(c(c(cc(c1Cl)Cl)Cl)Cl)[N+](=O)[O-]","A",4.38,3.3278397250084786,1.83]
[651,"1634-04-4","Propane, 2-methoxy-2-methyl-","C(OC)(C)(C)C","A",1.24,0.18,0.38]
[653,"3846-71-7","Phenol, 2-(2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)-","Oc1c(cc(cc1n1nc2c(cccc2)n1)C(C)(C)C)C(C)(C)C","A","",3.535814866674008,"1.89*"]
[654,"26087-47-8","Phosphorothioic acid, O,O-Bis(1-methylethyl)S-(phenylmethyl)ester","P(SCc1ccccc1)(OC(C)C)(OC(C)C)=O","A",3.34,0.7075701760979364,1.46]