data/solubility-molecule-list.csv

Compound ID,smiles,logS
Amigdalin,OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,-0.77
Fenfuram,Cc1occc1C(=O)Nc2ccccc2,-3.3
citral,CC(C)=CCCC(C)=CC(=O),-2.06
Picene,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,-7.87
Thiophene,c1ccsc1,-1.33
benzothiazole,c2ccc1scnc1c2 ,-1.5
"2,2,4,6,6'-PCB",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,-7.32
Estradiol,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,-5.03
Dieldrin,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-6.29
Rotenone,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,-4.42
2-pyrrolidone,O=C1CCCN1,1.07
2-Chloronapthalene,Clc1ccc2ccccc2c1,-4.14
1-Pentene ,CCCC=C,-2.68
Primidone,CCC1(C(=O)NCNC1=O)c2ccccc2,-2.64
Tetradecane,CCCCCCCCCCCCCC,-7.96
2-Chloropropane,CC(C)Cl,-1.41
2-Methylbutanol,CCC(C)CO,-0.47
Benzonitrile,N#Cc1ccccc1,-1.0
Diazinon,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,-3.64
2-Undecanol,CCCCCCCCCC(C)O,-2.94
"2,2',3,4,6-PCB",Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,-7.43
Lenacil,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,-4.593999999999999
Phorate,CCOP(=S)(OCC)SCSCC,-4.11
Phenacetin,CCOc1ccc(NC(=O)C)cc1,-2.35
Dinitramine,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,-5.47
1-Heptanol,CCCCCCCO,-1.81
Theophylline,Cn1c(=O)n(C)c2nc[nH]c2c1=O,-1.39
Butethal,CCCCC1(CC)C(=O)NC(=O)NC1=O,-1.661
"P,P'-DDE",ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-6.9
Methyl octanoate,CCCCCCCC(=O)OC,-3.17
"1,4-Diethylbenzene ",CCc1ccc(CC)cc1,-3.75
Terbufos,CCOP(=S)(OCC)SCSC(C)(C)C,-4.755
Phenmedipham,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,-4.805
"1,1-Dichloroethylene",ClC(=C)Cl,-1.64
1-Methylfluorene,Cc1cccc2c1Cc3ccccc32,-5.22
Valeraldehyde,CCCCC=O,-0.85
Diphenylamine,N(c1ccccc1)c2ccccc2,-3.504
Fenothiocarb,CN(C)C(=O)SCCCCOc1ccccc1,-3.927
Piperophos,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,-4.15
1-Iodoheptane,CCCCCCCI,-4.81
3-Chlorobiphenyl,c1c(Cl)cccc1c2ccccc2,-4.88
4-Pentene-1-ol,OCCCC=C,-0.15
Cyclobutyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCC1)C(=O)N2,-1.655
menthol,CC(C)C1CCC(C)CC1O ,-2.53
Isopropyl formate,CC(C)OC=O,-0.63
2-Heptanol ,CCCCCC(C)O,-1.55
p-Bromoacetanilide,CC(=O)Nc1ccc(Br)cc1,-3.083
brompyrazone,c1ccccc1n2ncc(N)c(Br)c2(=O),-3.127
nifedipine,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,-4.76
"2,7-dimethylquinoline",c2c(C)cc1nc(C)ccc1c2 ,-1.94
1-Octyne ,CCCCCCC#C,-3.66
cyclobarbital,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,-2.17
Chrysene,c1ccc2c(c1)ccc3c4ccccc4ccc23,-8.057
Bromacil,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,-2.523
"2,2',3,3',5,6-PCB",Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-8.6
2-Methylphenol,Cc1ccccc1O,-0.62
"2,2,5-Trimethylhexane",CC(C)CCC(C)(C)C,-5.05
"1,4-Dimethylnaphthalene ",Cc1ccc(C)c2ccccc12,-4.14
6-Methylchrysene,Cc1cc2c3ccccc3ccc2c4ccccc14,-6.57
2-Pentanone,CCCC(=O)C,-0.19
"2,2',3,3',5,5',6,6'-PCB",Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-9.15
Methyl butyrate,CCCOC(=O)CC,-0.82
Triamcinolone,CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,-3.68
p-Aminophenol,Nc1ccc(O)cc1,-0.8
Benznidazole,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,-2.81
"Atovaquone(0,430mg/ml) - neutral",OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,-5.931
Trietazine,CCNc1nc(Cl)nc(n1)N(CC)CC,-4.06
Pyrazinamide,NC(=O)c1cnccn1,-0.667
Carbromal,CCC(Br)(CC)C(=O)NC(N)=O,-2.68
"2,2'-PCB",Clc1ccccc1c2ccccc2Cl ,-5.27
nitrofurantoin,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,-3.38
Nitrofen,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,-5.46
Camphor,CC1(C)C2CCC1(C)C(=O)C2,-1.96
5-Allyl-5-phenylbarbital,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,-2.369
Pentyl propanoate,CCCCC(=O)OCC,-2.25
Isopentyl acetate,CC(C)CCOC(=O)C,-1.92
3-Hexanoyloxymethylphenyltoin,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-5.886
"2,3',5-PCB",Clc1cccc(c1)c2cc(Cl)ccc2Cl ,-6.01
1-Bromopropane,CCCBr,-1.73
Propiconazole,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,-3.4930000000000003
Formothion,COP(=S)(OC)SCC(=O)N(C)C=O,-1.995
4-methylpteridine,Cc1ncnc2nccnc12,-0.466
Thiourea,NC(=S)N,0.32
p-Xylene ,Cc1ccc(C)cc1,-2.77
"1,2-Diethylbenzene",CCc1ccccc1CC,-3.28
Hexachloroethane,ClC(Cl)(Cl)C(Cl)(Cl)Cl,-3.67
Flucythrinate,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,-6.876
1-Nitropropane,CCCN(=O)=O,-0.8
Menthone,CC(C)C1CCC(C)CC1=O,-2.35
RTI 24,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,-5.36
"2,3-Dichloronitrobenzene",O=N(=O)c1c(Cl)c(Cl)ccc1,-3.48
thiamylal,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,-3.46
Fluoranthene,c1ccc2c(c1)c3cccc4cccc2c34,-6.0
Propylisopropylether,CCCOC(C)C,-1.34
"1,3-Dimethylnaphthalene",Cc1cc(C)c2ccccc2c1,-4.29
diethylstilbestrol,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,-4.07
Chlorothalonil,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,-5.64
"2,3',4',5-PCB",Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,-7.25
styrene oxide,C1OC1c2ccccc2 ,-1.6
Isopropylbenzene ,CC(C)c1ccccc1,-3.27
Deoxycorticosterone,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,-3.45
chlorquinox,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,-5.43
L-arabinose,C1OC(O)C(O)C(O)C1O,0.39
Dichloromethane,ClCCl,-0.63
1-Ethylnaphthalene ,CCc1cccc2ccccc12,-4.17
Methyl formate,COC=O,0.58
o-Nitrophenol,Oc1ccccc1N(=O)=O,-1.74
thymine,Cc1c[nH]c(=O)[nH]c1=O ,-1.506
2-Methylpropane,CC(C)C,-2.55
Inosine,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,-1.23
Ioxynil,Oc1c(I)cc(C#N)cc1I,-3.61
Niclosamide,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,-4.7
Pentane,CCCCC,-3.18
Phenol,c1ccccc1O,0.0
2-aminoanthracene,Nc3ccc2cc1ccccc1cc2c3 ,-5.17
theobromine,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,-2.523
Isoquinoline,c1ccc2cnccc2c1,-1.45
Anilofos,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,-4.432
Hexylbenzene ,CCCCCCc1ccccc1,-5.21
2-Chlorobiphenyl,Clc1ccccc1c2ccccc2,-4.54
2-Methyl-1-Pentene,CCCC(=C)C,-3.03
"2,3,4-Trimethylpentane",CC(C)C(C)C(C)C,-4.8
Pentachlorobenzene,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,-5.65
m-Nitrophenol,Oc1cccc(c1)N(=O)=O,-1.01
1-Decene,CCCCCCCCC=C,-5.51
Glyceryl triacetate,CC(=O)OCC(COC(=O)C)OC(=O)C,-0.6
dimethirimol,CCCCc1c(C)nc(nc1O)N(C)C ,-2.24
Cyfluthrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,-7.337000000000001
Pyridine,c1ccncc1,0.76
1-Bromoheptane,CCCCCCCBr,-4.43
"3,4-Dimethylpyridine",Cc1ccncc1C,0.36
Fludrocortisone,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,-3.43
ethiofencarb,CCSCc1ccccc1OC(=O)NC ,-2.09
Malonic acid diethylester,CCOC(=O)CC(=O)OCC,-0.82
d-Limonene,CC1=CCC(CC1)C(C)=C,-4.26
Indan,C1Cc2ccccc2C1,-3.04
p-t-Butylphenol,CC(C)(C)c1ccc(O)cc1,-2.41
Cyclopropyl-5-spirobarbituric acid,O=C2NC(=O)C1(CC1)C(=O)N2 ,-1.886
m-Chloroiodobenzene,Clc1cccc(I)c1,-3.55
1-Bromonapthalene,Brc1cccc2ccccc12,-4.35
trans-2-Pentene ,CC/C=C/C,-2.54
"2,6-Dimethylpyridine",Cc1cccc(C)n1,0.45
Trichloroethylene,ClC=C(Cl)Cl,-1.96
1-Napthylamine,Nc1cccc2ccccc12,-1.92
m-Xylene ,Cc1cccc(C)c1,-2.82
2-hydroxypteridine,Oc2ncc1nccnc1n2,-1.947
Methanol,CO,1.57
Amobarbital,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,-2.468
2-Butanone,CCC(=O)C,0.52
5-fluorouracil,Fc1c[nH]c(=O)[nH]c1=O ,-1.077
tubercidin,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,-1.95
"1,3-Benzenediol",Oc1cccc(O)c1,0.81
1-Hexanol,CCCCCCO,-1.24
1-Chloropentane,CCCCCCl,-2.73
"1,3-Butadiene",C=CC=C,-1.87
Propyl acetate,CCCOC(=O)C,-0.72
"5,6,7,8-tetrahydro-2-naphthol",Oc2ccc1CCCCc1c2 ,-1.99
chloroacetamide,NC(=O)CCl ,-0.02
Iodofenphos,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,-6.62
4-Chlorotoluene,Cc1ccc(Cl)cc1,-3.08
Metribuzin,CSc1nnc(c(=O)n1N)C(C)(C)C,-2.253
Tricresyl phosphate,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,-6.01
Caproaldehyde,CCCCCC=O,-1.3
Butamben,CCCCOC(=O)c1ccc(N)cc1,-3.082
RTI 3,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,-3.043
Nerol,CC(C)=CCC/C(C)=C\CO,-2.46
"2,4'-PCB",Clc1ccc(cc1)c2ccccc2Cl ,-5.28
3-Octanoyloxymethylphenytoin,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-6.523
Nitroethane,CCN(=O)=O,-0.22
Ethalfluralin,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-6.124
"1,2,3,4-Tetrachlorobenzene",Clc1ccc(Cl)c(Cl)c1Cl,-4.57
Meprobamate,CCCC(C)(COC(N)=O)COC(N)=O ,-1.807
pregnenolone,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,-4.65
Iodomethane,CI,-1.0
cycloheximide,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,-1.13
3-Heptanoyloxymethylphenytoin,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-6.301
isophorone,CC1=CC(=O)CC(C)(C)C1 ,-1.06
Butabarbital,O=C1NC(=O)NC(=O)C1(CC)C(C)CC,-2.39
5-Nonanone,CCCCC(=O)CCCC,-2.58
Glutethimide,CCC1(CCC(=O)NC1=O)c2ccccc2 ,-2.337
3-Methylpentane,CCC(C)CC,-3.68
Etofenprox,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,-8.6
Methaqualone,Cc1ccccc1n3c(C)nc2ccccc2c3=O,-2.925
Chloroacetonitrile,ClCC#N,-0.092
Trichloronate,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,-5.752000000000001
Ethisterone,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,-5.66
Pyridazine,c1ccnnc1,1.1
"1,2,3,5-Tetrachlorobenzene",Clc1cc(Cl)c(Cl)c(Cl)c1,-4.63
Diosgenin,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,-7.32
o-Aminophenol,Nc1ccccc1O,-0.72
Ethyl nonanoate,CCCCCCCCC(=O)OCC,-3.8
metalaxyl,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,-1.601
Propoxur,CNC(=O)Oc1ccccc1OC(C)C,-2.05
2-Chlorobutane,CCC(C)Cl,-1.96
2-Napthol,Oc1ccc2ccccc2c1,-2.28
Oxadiazon,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,-5.696000000000001
1-Hexyne ,CCCCC#C,-2.36
1-Nonyne ,CCCCCCCC#C,-4.24
2-Chlorotoluene,Cc1ccccc1Cl,-3.52
Diisopropyl ether ,CC(C)OC(C)C,-1.1
Dapsone,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,-3.094
Methyl hydrazine,CNN,1.34
Propyne,CC#C,-0.41
Phoxim,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,-4.862
Propetamphos,CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,-3.408
Acrolein,C=CC=O,0.57
Hypoxanthine,O=c1[nH]cnc2nc[nH]c12 ,-2.296
6-hydroxyquinoline,Oc2ccc1ncccc1c2 ,-2.16
Fluorobenzene,Fc1ccccc1,-1.8
1-Chloropropane,CCCCl,-1.47
Ethyl acetate,CCOC(=O)C,-0.04
"2,2-Dimethylpentane",CCCC(C)(C)C,-4.36
Pentamethylbenzene,Cc1cc(C)c(C)c(C)c1C,-4.0
eucalyptol,CC12CCC(CC1)C(C)(C)O2 ,-1.64
dibutyl sebacate,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,-3.896
"4,4'-PCB",Clc1ccc(cc1)c2ccc(Cl)cc2 ,-6.56
"2,3-Dimethylpyridine",Cc1cccnc1C,0.38
Carvone,CC(=C)C1CC=C(C)C(=O)C1,-2.06
Carbophenthion,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,-5.736000000000001
"Etoposide (148-167,25mg/ml)",COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,-3.571
Perylene,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,-8.804
"2,4-Dinitrotoluene",Cc1ccc(cc1N(=O)=O)N(=O)=O,-2.82
2-bromonaphthalene,c1c(Br)ccc2ccccc12 ,-4.4
Formetanate,CNC(=O)Oc1cccc(N=CN(C)C)c1,-2.34
6-methoxypteridine,COc2cnc1ncncc1n2,-1.139
nevirapine,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,-3.19
Isazofos,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,-3.658
"2-Methyl-1,3-Butadiene ",CC(=C)C=C,-2.03
linalool,CC(C)=CCCC(O)(C)C=C,-1.99
Fenthion,COP(=S)(OC)Oc1ccc(SC)c(C)c1,-4.57
Cyclohexanol ,OC1CCCCC1,-0.44
5-Allyl-5-methylbarbital,O=C1NC(=O)NC(=O)C1(C)CC=C,-1.16
Epiandrosterone,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,-4.16
mannitol,OCC(O)C(O)C(O)C(O)CO ,0.06
4-Methylbiphenyl,Cc1ccc(cc1)c2ccccc2,-4.62
Atrazine,CCNc1nc(Cl)nc(NC(C)C)n1,-3.85
Phenylthiourea,NC(=S)Nc1ccccc1,-1.77
4-Heptanone,CCCC(=O)CCC,-1.3
"3,3-Dimethyl-2-butanone",CC(=O)C(C)(C)C,-0.72
4-Chlorophenol ,Oc1ccc(Cl)cc1,-0.7
Cyclohexanone,O=C1CCCCC1,-0.6
m-Methylaniline,Cc1cccc(N)c1,-0.85
Trichloroacetonitrile,ClC(Cl)(Cl)C#N,-2.168
norflurazon,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,-4.046
2-Decanone,CCCCCCCCC(=O)C,-3.3
Ipazine,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,-3.785
Benzocaine,CCOC(=O)c1ccc(N)cc1,-2.616
"1,2,4-Trichlorobenzene",Clc1ccc(Cl)c(Cl)c1,-3.59
Triazolam,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,-4.09
"1,2-Benzenediol",Oc1ccccc1O,0.62
Reverse Transcriptase inhibitor 1,CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,-2.62
Dimethyl sulfide,CSC,-0.45
2-Bromotoluene,Cc1ccccc1Br,-2.23
O-Ethyl carbamate,CCOC(=O)N,0.85
megestrol acetate,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,-5.35
"2,4-Dimethyl-3-pentanol",CC(C)C(O)C(C)C,-1.22
Napthalene,c1ccc2ccccc2c1,-3.6
N-Ethylaniline,CCNc1ccccc1,-1.7
Phenytoin,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,-4.097
"7,12-Dimethylbenz(a)anthracene",Cc1c2ccccc2c(C)c3ccc4ccccc4c13,-7.02
Dialifor,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,-6.34
Methoxychlor,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,-6.89
TEFLUBENZURON,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,-7.28
3-Pentanoyloxymethylphenytoin,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.678
Monuron,CN(C)C(=O)Nc1ccc(Cl)cc1,-2.89
Flutriafol,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,-3.37
triamcinolone diacetate,CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,-4.13
1-Bromobutane,CCCCBr,-2.37
"1,2,4,5-Tetrabromobenzene",Brc1cc(Br)c(Br)cc1Br,-6.98
4-Methyl-2-pentanone,CC(C)CC(=O)C,-0.74
cycloate,CCSC(=O)N(CC)C1CCCCC1 ,-3.4
4-Chloroanisole,COc1ccc(Cl)cc1,-2.78
Deltamethrin,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.402000000000001
Talbutal,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,-2.016
Fenitrothion,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,-4.04
1-Iodonapthalene,Ic1cccc2ccccc12,-4.55
Sorbitol,OCC(O)C(O)C(O)C(O)CO,1.09
Ethanethiol,CCS,-0.6
"1,1,2-Trichloroethane",ClCC(Cl)Cl,-1.48
Pyrolan,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,-2.09
o-Hydroxybenzamide,NC(=O)c1ccccc1O,-1.82
o-Nitrotoluene,Cc1ccccc1N(=O)=O,-2.33
"5,5-Diisopropylbarbital",O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,-2.766
2-Ethyltoluene,CCc1ccccc1C,-3.21
1-Chloroheptane,CCCCCCCCl,-4.0
Barbital,O=C1NC(=O)NC(=O)C1(CC)CC,-2.4
Bibenzyl ,C(Cc1ccccc1)c2ccccc2,-4.62
"1,1,2,2-Tetrachloroethane",ClC(Cl)C(Cl)Cl,-1.74
RTI 23,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,-5.153
2-Methylphenanthrene,Cc1ccc2c(ccc3ccccc32)c1,-5.84
dibutylphthalate,CCCCOC(=O)c1ccccc1C(=O)OCCCC ,-4.4
tetrachloroguaiacol,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,-4.02
Dimecron,CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,0.523
Equilin,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,-5.282
Chlorimuron-ethyl (ph 7),CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,-4.5760000000000005
p-Nitroanisole,COc1ccc(cc1)N(=O)=O,-2.41
1-Chlorohexane,CCCCCCCl,-3.12
"2,2',3,3',4,4',5,5'-PCB",Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-9.16
Raffinose,OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,-0.41
hexacosane,CCCCCCCCCCCCCCCCCCCCCCCCCC,-8.334
RTI 5,CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.324
"1,1-Dichloroethane",CC(Cl)Cl,-1.29
Sulfanilamide,Nc1ccc(cc1)S(N)(=O)=O,-1.34
Isopropalin,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,-6.49
Lindane,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-4.64
Isofenphos,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,-4.194
"1,2,3-Trichlorobenzene",Clc1cccc(Cl)c1Cl,-4.0
Tetrachloromethane,ClC(Cl)(Cl)Cl,-2.31
"3,4-Dichloronitrobenzene",O=N(=O)c1cc(Cl)c(Cl)cc1,-3.2
Cyclooctanol,OC1CCCCCCC1,-1.29
17a-Methyltestosterone,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,-3.999
Dulcin,CCOc1ccc(NC(N)=O)cc1,-2.17
"trans-1,4-Dimethylcyclohexane",C/C1CCC(\C)CC1,-4.47
"1,7-phenantroline",c1cnc2c(c1)ccc3ncccc23,-2.68
Methyl t-butyl ether ,COC(C)(C)C,-0.24
Anethole,COc1ccc(C=CC)cc1,-3.13
1-Hexadecanol,CCCCCCCCCCCCCCCCO,-7.0
uracil,O=c1cc[nH]c(=O)[nH]1 ,-1.4880000000000002
adenine,Nc1ncnc2nc[nH]c12 ,-2.12
"2,2',3,4,5-PCB",Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,-7.21
Ancymidol,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,-2.596
Benzo(b)fluoranthene,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,-8.23
Carbanilide,O=C(Nc1ccccc1)Nc2ccccc2,-3.15
phenobarbital,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,-2.322
"2',3,4-PCB",Clc1ccc(cc1)c2cccc(Cl)c2Cl ,-6.29
Isoproturon,CC(C)c1ccc(NC(=O)N(C)C)cc1,-3.536
Azintamide,CCN(CC)C(=O)CSc1ccc(Cl)nn1,-1.716
"2,2-Dimethyl-1-butanol",CCC(C)(C)CO,-1.04
Ethyl pentanoate,CCCOC(=O)CCC,-1.75
"2,4,6-Trinitrotoluene",Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,-3.22
Bensulide,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,-4.2
Cycloheptane,C1CCCCCC1,-3.51
Propyl formate,CCCOC=O,-0.49
2-Isopropyltoluene,CC(C)c1ccccc1C,-3.76
m-Chloroaniline,Nc1cccc(Cl)c1,-1.37
"2,4-Dimethylpentane",CC(C)CC(C)C,-4.26
Dibenzofurane,o1c2ccccc2c3ccccc13,-4.6
ethofumesate,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,-3.42
Fluometuron,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,-3.43
Acridine,c3ccc2nc1ccccc1cc2c3,-3.67
Cortisone,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.11
glucose,OCC1OC(O)C(O)C(O)C1O,0.74
3-Methylphenol,Cc1cccc(O)c1,-0.68
Indapamide,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,-3.5860000000000003
Lovastatin,CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,-6.005
"1,4-Dinitrobenzene",O=N(=O)c1ccc(cc1)N(=O)=O,-3.39
Reposal,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,-2.696
Ethyl decanoate,CCCCCCCCCC(=O)OCC,-4.1
Fenuron,CN(C)C(=O)Nc1ccccc1,-1.6
Ethyl propyl ether,CCCOCC,-0.66
2-Propanol,CC(C)O,0.43
2-Methylnapthalene,Cc1ccc2ccccc2c1,-3.77
Chlorodibromethane,ClC(Br)Br,-1.9
Hexestrol,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.43
Malathion,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,-3.37
Benzylchloride,ClCc1ccccc1,-2.39
t-Crotonaldehyde,C/C=C/C=O,0.32
Chlorbromuron,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,-3.924
"9,10-Dimethylanthracene",Cc1c2ccccc2c(C)c3ccccc13,-6.57
Methyl hexanoate,CCCCCC(=O)OC,-1.87
Dimefuron,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,-4.328
p-Fluoroacetanilide,CC(=O)Nc1ccc(F)cc1,-1.78
alachlor,CCc1cccc(CC)c1N(COC)C(=O)CCl ,-3.26
Cyclohexene,C1CCC=CC1,-2.59
Hydrocortisone ,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.09
Pyrimidine,c1cncnc1,1.1
p-Chloronitrobenzene,Clc1ccc(cc1)N(=O)=O,-2.92
Methyl propionate,CCC(=O)OC,-0.14
o-Chloronitrobenzene,Clc1ccccc1N(=O)=O,-2.55
Neburon,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-4.77
Buthidazole,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,-1.877
Nitrobenzene,O=N(=O)c1ccccc1,-1.8
Iodobenzene,Ic1ccccc1,-3.01
Metolazone,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,-3.78
Methocarbamol,COc1ccccc1OCC(O)COC(N)=O,-0.985
butachlor,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,-4.19
"2,3-Dichlorophenol",Oc1cccc(Cl)c1Cl,-1.3
Propyl butyrate,CCCC(=O)OC,-1.92
Propanil,CCC(=O)Nc1ccc(Cl)c(Cl)c1,-3.0
Triamterene,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,-2.404
Ethyl hexanoate,CCCCCC(=O)OCC,-2.35
chloralose,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,-1.84
Amitraz,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,-5.47
Prometon,COc1nc(NC(C)C)nc(NC(C)C)n1,-2.478
1-Octene ,CCCCCCC=C,-4.44
p-Methylaniline ,Cc1ccc(N)cc1,-1.21
aminothiazole,Nc1nccs1 ,-0.36
Metolcarb,c1ccccc1(OC(=O)NC),-1.803
3-Hexanol,CCCC(O)CC,-0.8
9-anthrol,c3ccc2c(O)c1ccccc1cc2c3 ,-4.73
2-Methylanthracene,Cc1ccc2cc3ccccc3cc2c1,-6.96
"1,2,3-Trimethylbenzene ",Cc1cccc(C)c1C,-3.2
Aminocarb,CNC(=O)Oc1ccc(N(C)C)c(C)c1,-2.36
2-Nonanol,CCCCCCCC(C)O,-2.74
Methyldymron,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,-3.35
3-Hexanone,CCCC(=O)CC,-0.83
bromoxynil,Oc1c(Br)cc(C#N)cc1Br ,-3.33
"3,4-PCB",Clc1ccc(cc1Cl)c2ccccc2 ,-6.39
Mefenacet,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,-4.873
5-hydroxyquinoline,Oc1cccc2ncccc12 ,-2.54
Carboxin,CC1=C(SCCO1)C(=O)Nc2ccccc2,-3.14
Ethoxyzolamide,CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,-3.81
Pentachlorophenol,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-4.28
Bromochloromethane,ClCBr,-0.89
metharbital,CCC1(CC)C(=O)NC(=O)N(C)C1=O ,-2.23
deoxycorticosterone acetate,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-4.63
benzylurea,NC(=O)NCc1ccccc1 ,-0.95
Chlortoluron,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,-3.483
Linuron,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.592
Cycloheptanol,OC1CCCCCC1,-0.88
Thiamphenicol,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,-2.154
thiopental,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,-3.36
acetazolamide,CC(=O)Nc1nnc(s1)S(N)(=O)=O ,-2.36
p-Nitrophenol,Oc1ccc(cc1)N(=O)=O,-0.74
Aldrin,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,-6.307
Tetrahydrofurane ,C1CCOC1,0.49
o-Nitroaniline,Nc1ccccc1N(=O)=O,-1.96
"2,2',3,3'-PCB",Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,-7.28
phenylbutazone,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,-3.81
"2,6-Dinitrotoluene",Cc1c(cccc1N(=O)=O)N(=O)=O,-3.0
Progesterone,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,-4.42
Chlorazine,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,-4.4110000000000005
captafol,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,-5.4
"1,2,4-tribromobenzene",c1(Br)c(Br)cc(Br)cc1,-4.5
Oxazepam,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,-3.952
Secobarbital,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,-2.356
Carvacrol,c1(O)c(C)ccc(C(C)C)c1,-2.08
rhodanine,C1SC(=S)NC1(=O),-1.77
Morin,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,-3.083
Kepone,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,-5.259
Disulfiram,CCN(CC)C(=S)SSC(=S)N(CC)CC,-4.86
Cyclohexane,C1CCCCC1,-3.1
Dienochlor,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,-7.278
chlordimeform,CN(C)C=Nc1ccc(Cl)cc1C,-2.86
Equilenin,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,-5.24
1-Octanol,CCCCCCCCO,-2.39
Diethyl sulfide,CCSCC,-1.34
"1,2-Dichloroethane",ClCCCl,-1.06
2-Chloro-2-methylbutane,CCC(C)(C)Cl,-2.51
1-Chloro-2-bromoethane,ClCCBr,-1.32
p-Nitroaniline,Nc1ccc(cc1)N(=O)=O,-2.37
Lactose,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,-0.244
RTI 2,CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,-2.86
Chlorobenzene,Clc1ccccc1,-2.38
1-Nonene ,CCCCCCCC=C,-5.05
p-Bromoiodobenzene,Brc1ccc(I)cc1,-4.56
3-Methyl-3-pentanol,CCC(C)(O)CC,-0.36
Pentylbenzene,CCCCCc1ccccc1,-4.64
allantoin,NC(=O)NC1NC(=O)NC1=O ,-1.6
Glafenine,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,-4.571000000000001
DDD,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-7.2
testosterone acetate,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.184
1-Chloronapthalene,Clc1cccc2ccccc12,-3.93
RTI 19,CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,-4.749
2-Hexanol,CCCCC(C)O,-0.89
Propylcyclopentane,CCCC1CCCC1,-4.74
Etomidate,CCOC(=O)c1cncn1C(C)c2ccccc2,-4.735
"3,4-Dichlorophenol",Oc1ccc(Cl)c(Cl)c1,-1.25
Cypermethrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.017000000000001
Benzoxazole,c2ccc1ocnc1c2,-1.16
1-Pentanol,CCCCCO,-0.6
"N,N-Diethylaniline",CCN(CC)c1ccccc1,-3.03
"1,3-Difluorobenzene",Fc1cccc(F)c1,-2.0
3-chloropropionitrile,ClCCC#N ,-0.29
t-Pentylbenzene,CC(C)(C)Cc1ccccc1,-4.15
5-Ethyl-5-phenylbarbital,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,-2.322
o-Chloroiodobenzene,Clc1ccccc1I,-3.54
Benzotriazole,c2ccc1[nH]nnc1c2,-0.78
Carbofuran,CNC(=O)Oc1cccc2CC(C)(C)Oc12,-2.8
"2,6-Dimethylphenol",Cc1cccc(C)c1O,-1.29
3-Methyl-2-butanol,CC(C)C(C)O,-0.18
benzhydrol,c1ccccc1C(O)c2ccccc2,-2.55
Methyl decanoate,CCCCCCCCCC(=O)OC,-4.69
Dicapthon,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,-4.31
1-Bromo-2-methylpropane,CC(C)CBr,-2.43
Iodoethane,CCI,-1.6
Pirimicarb,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,-1.95
1-Bromohexane,CCCCCCBr,-3.81
2-Methylpentane,CCCC(C)C,-3.74
Tetrafluthrin,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,-7.321000000000001
Metolachlor,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,-2.73
nifuroxime,ON=Cc1ccc(o1)N(=O)=O ,-2.19
Fluvalinate,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.003
Amitrole,Nc1nc[nH]n1,0.522
Tribromomethane,BrC(Br)Br,-1.91
Trichlorfon,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,-0.22
Phosalone,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,-5.233
Phenylmethanol,OCc1ccccc1,-0.4
Coumatetralyl,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,-2.84
4-Bromophenol,Oc1ccc(Br)cc1,-1.09
2-Bromopropane,CC(C)Br,-1.59
"2,2,4-Trimethylpentane",CC(C)CC(C)(C)C,-4.74
"1,3,5-Trinitrobenzene",O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,-2.89
Nimetazepam,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,-3.796
Propane,CCC,-1.94
Minoxidil,Nc1cc(nc(N)n1=O)N2CCCCC2 ,-1.989
1-aminoacridine,Nc2cccc3nc1ccccc1cc23 ,-4.22
Benzo(k)fluoranthene,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,-8.49
Dicofol,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-5.666
Acenapthene,C1Cc2cccc3cccc1c23,-4.63
Dialifos,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,-6.34
"1,4-Dibromobenzene",Brc1ccc(Br)cc1,-4.07
Methazole,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,-2.82
p-Phenylphenol,Oc1ccc(cc1)c2ccccc2,-3.48
pyracarbolid,CC1=C(CCCO1)C(=O)Nc2ccccc2 ,-2.56
Ethyl vinyl ether,CCOC=C,-0.85
1-Butyne,CCC#C,-1.24
4-methoxypteridine,COc1ncnc2nccnc12 ,-1.11
3-Methyl-3-heptanol,CCCCC(C)(O)CC,-1.6
"1,4-Dichlorobenzene",Clc1ccc(Cl)cc1,-3.27
3-Ethanoyloxymethylphenytoin,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.47
"Sparsomycin (3,8mg/ml)",CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,-1.981
3-methylindole,Cc1c[nH]c2ccccc12 ,-2.42
2-methoxypteridine,COc2ncc1nccnc1n2,-1.11
Dioxacarb,CNC(=O)Oc1ccccc1C2OCCO2,-1.57
isocarbamid,C1N(C(=O)NCC(C)C)C(=O)NC1,-2.15
Acetonitrile,CC#N,0.26
Fenoxycarb,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,-4.7
acetyl sulfisoxazole,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,-3.59
"1,1,1,2-Tetrachloroethane",ClCC(Cl)(Cl)Cl,-2.18
1-Butanol,CCCCO,0.0
Siduron,CC1CCCCC1NC(=O)Nc2ccccc2,-4.11
"1,3,5-Trichlorobenzene",Clc1cc(Cl)cc(Cl)c1,-4.48
Furfural,O=Cc1ccco1,-0.1
3-Methylbutan-1-ol,CC(C)CCO,-0.51
piperonal,O=Cc2ccc1OCOc1c2 ,-1.63
2-Methylpropene,CC(=C)C,-2.33
Benzaldehyde,O=Cc1ccccc1,-1.19
"2,3-Dimethyl-1,3-Butadiene",CC(=C)C(=C)C,-2.4
Benfuracarb,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,-4.71
RTI 10,O2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.672
Fluorene ,C1c2ccccc2c3ccccc13,-5.0
Methylcyclohexane ,CC1CCCCC1,-3.85
sulfaguanidine,NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,-1.99
Methylparaben,COC(=O)c1ccc(O)cc1,-1.827
2-Methyltetrahydrofurane,CC1CCCO1,0.11
Santonin,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,-3.09
Salicin,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,-0.85
1-Iodopropane,CCCI,-2.29
Ametryn,CCNc1nc(NC(C)C)nc(SC)n1,-3.04
1-Propanol,CCCO,0.62
Hydroxyprogesterone-17a,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,-3.817
2-Pentanol,CCCC(C)O,-0.29
benzoin,OC(C(=O)c1ccccc1)c2ccccc2,-2.85
"2,4-Dimethylphenol",Cc1ccc(O)c(C)c1,-1.19
m-Chloronitrobenzene ,Clc1cccc(c1)N(=O)=O,-2.77
ampyrone,Cc2c(N)c(=O)n(c1ccccc1)n2C,-0.624
"2,2',4,5'-PCB",Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,-6.57
"Hexachloro-1,3-butadiene",ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,-4.92
Terbutryn,CCNc1nc(NC(C)(C)C)nc(SC)n1,-4.0
3-Methyl-2-pentanol,CCC(C)CCO,-0.71
2-methylpteridine,Cc2ncc1nccnc1n2,-0.12
Danazol,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,-5.507000000000001
1-Iodobutane,CCCCI,-2.96
2-Bromonapthalene,Brc1ccc2ccccc2c1,-4.4
"Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)",CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,-4.081
Benzyltrifluoride,FC(F)(F)c1ccccc1,-2.51
Dihexyl phthalate,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,-6.144
Dibenzothiophene,c1ccc2c(c1)sc3ccccc23,-4.38
"2,3',4,4'-PCB",Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,-7.8
"2,2',3,3',4,4'-PCB",Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,-8.01
Warfarin,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,-3.893
hydrobenzoin,c1ccccc1C(O)C(O)c2ccccc2,-1.93
Dimethyl phthalate,COC(=O)c1ccccc1C(=O)OC,-1.66
Ethyl octanoate,CCCCCCCC(=O)OCC,-3.39
Diethyldisulfide,CCSSCC,-2.42
"1,2-Diethoxyethane ",CCOCCOCC,-0.77
"1,2,4,5-Tetrachlorobenzene",Clc1cc(Cl)c(Cl)cc1Cl,-5.56
p-benzidine,Nc1ccc(cc1)c2ccc(N)cc2,-2.7
1-Heptene,CCCCCC=C,-3.73
Ethirimol,CCCCc1c(C)nc(NCC)[nH]c1=O,-3.028
Pentobarbital,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,-2.39
o-Chloroaniline,Nc1ccccc1Cl,-1.52
3-Chloroanisole,COc1cccc(Cl)c1,-2.78
Pebulate,CCCCN(CC)C(=O)SCCC,-3.53
Butyl acetate,CCCCOC=O,-1.37
Prednisolone,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,-3.18
Bromodichloromethane,BrC(Cl)Cl,-1.54
adrenosterone,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,-3.48
p-terphenyl,c1ccc(cc1)c2ccc(cc2)c3ccccc3,-7.11
p-Hydroxybenzaldehyde ,Oc1ccc(C=O)cc1,-0.96
Bromomethane,CBr,-0.79
Perfluidone,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,-3.8
Coumachlor,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,-5.839
2-Ethylnaphthalene,CCc1ccc2ccccc2c1,-4.29
5-methylcytosine,Nc1c(C)c[nH]c(=O)n1 ,-1.4580000000000002
"2,3,4,5,6-PCB",Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,-7.92
benodanil,c1c(NC(=O)c2ccccc2(I))cccc1,-4.21
Riboflavin,Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,-3.685
o-Fluorobromobenzene,Fc1ccccc1Br,-2.7
"2,4-Dichlorophenol ",Oc1ccc(Cl)cc1Cl,-1.55
Permethrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,-6.291
piroxicam,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,-4.16
3-Propanoyloxymethylphenytoin,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.907
Cyclopentane ,C1CCCC1,-2.64
o-Toluidine,Cc1ccccc1N,-2.21
Estragole,c1(OC)ccc(CC=C)cc1,-2.92
karbutilate,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,-2.93
3-Methyl-1-Butene,CC(C)C=C,-2.73
2-Hydroxypyridine,Oc1ccccn1,1.02
Ethane,CC,-1.36
"1,2-Dichlorobenzene",Clc1ccccc1Cl,-3.05
mercaptobenzothiazole,Sc2nc1ccccc1s2 ,-3.18
"2,2',3,3',4,4',5,5',6,6'-PCB",Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,-11.6
Methoxsalen,COc2c1occc1cc3ccc(=O)oc23 ,-3.664
Acetamide,CC(=O)N,1.58
1-Methylnaphthalene,Cc1cccc2ccccc12,-3.7
Napropamide,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,-3.57
"3,3-Dimethyl-2-butanol",CC(O)C(C)(C)C,-0.62
Methyl pentanoate,CCCC(=O)OCC,-1.36
Menadione,CC2=CC(=O)c1ccccc1C2=O ,-3.03
Phenanthrene,c1ccc2c(c1)ccc3ccccc32,-5.26
"2,4-Dimethylpyridine",Cc1ccnc(C)c1,0.38
1-Nonanol,CCCCCCCCCO,-3.01
Dibromomethane,BrCBr,-1.17
Dexamethasone,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,-3.59
"2,6-Dimethylnaphthalene ",Cc1ccc2cc(C)ccc2c1,-4.89
Butylate,CCSC(=O)N(CC(C)C)CC(C)C,-3.68
nitroglycerin,O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,-2.22
m-Nitroaniline,Nc1cccc(c1)N(=O)=O,-2.19
1-Chlorobutane,CCCCCl,-2.03
triforine,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,-4.19
Fluridone,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,-4.445
6-aminochrysene,Nc3cc2c1ccccc1ccc2c4ccccc34 ,-6.2
Estrone,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,-3.955
RTI 17,CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,-4.706
"1,2-Propylene oxide",CC1CO1,-0.59
Nitrazepam,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,-3.796
"1,3-diethylthiourea",CCNC(=S)NCC,-1.46
"2,3,5-Trichlorophenol",Oc1cc(Cl)cc(Cl)c1Cl,-2.67
Propyl propanoate,CCCCC(=O)OC,-1.34
Aniline ,Nc1ccccc1,-0.41
"1,5-Dimethlnapthalene",Cc1cccc2c(C)cccc12,-4.678999999999999
hydrochlorothiazide,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,-2.63
Acenapthylene,C1=Cc2cccc3cccc1c23,-3.96
Ethyl butyrate,CCCCCOC(=O)CC,-1.28
Atratone,CCNc1nc(NC(C)C)nc(OC)n1,-2.084
Benzo(a)pyrene,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,-8.699
Bromoethane,CCBr,-1.09
3-Hexyne,CCC#CCC,-1.99
Digitoxin,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,-5.292999999999999
2-Methyl-1-Butene,CCC(=C)C,-2.73
8-quinolinol,Oc1cccc2cccnc12 ,-2.42
"1,2,3,4-Tetrahydronapthalene",C1CCc2ccccc2C1,-4.37
phenolphthalein,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,-2.9
"1,3,5-Tribromobenzene",Brc1cc(Br)cc(Br)c1,-5.6
Ronnel,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,-5.72
methylthiouracil,Cc1cc(=O)[nH]c(=S)[nH]1,-2.436
Eugenol,COc1cc(CC=C)ccc1O,-1.56
5-Allyl-5-isopropylbarbital,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,-1.7080000000000002
Pyrene,c1cc2ccc3cccc4ccc(c1)c2c34,-6.176
"1,1-Diethoxyethane ",CCOC(C)OCC,-0.43
Clomazone,CC1(C)CON(Cc2ccccc2Cl)C1=O,-2.338
2-Butoxyethanol,CCCCOCCO,-0.42
Quintozene,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,-5.82
Androsterone,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,-4.402
Flurochloridone,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,-4.047
Quinoline,c1ccc2ncccc2c1,-1.3
methyl gallate,COC(=O)c1cc(O)c(O)c(O)c1 ,-1.24
fluconazole,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,-1.8
Chlorzoxazone,Clc2ccc1oc(=O)[nH]c1c2,-2.8310000000000004
"2,2',3,4,4',5',6-PCB",Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-7.92
alloxan,O=C1NC(=O)C(=O)C(=O)N1 ,-1.25
"1,3-Dichloropropane",ClCCCCl,-1.62
m-Fluorobromobenzene,Fc1cccc(Br)c1,-2.67
p-Chlorobromobenzene,Clc1ccc(Br)cc1,-3.63
"2,3-Dimethylbutane",CC(C)C(C)C,-3.65
1-Butene,CCC=C,-1.94
"2,2',3,4,5,5'-PCB",Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,-7.68
cytosine,Nc1cc[nH]c(=O)n1 ,-1.155
"1,1,2-Trichlorotrifluoroethane",FC(F)(Cl)C(F)(Cl)Cl,-3.04
Propionitrile,CCC#N,0.28
"O,P'-DDD",ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,-6.51
o-Nitroanisole,COc1ccccc1N(=O)=O,-1.96
Prasterone,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,-4.12
Procymidone,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,-4.8
Benzo[ghi]perylene,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.018
Dinoseb,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,-3.38
meconin,c1c(OC)c(OC)C2C(=O)OCC2c1,-1.899
Glycerol,OCC(O)CO,1.12
Guaiacol,COc1ccccc1O ,-1.96
chlorpyrifos,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,-5.67
9-Methylanthracene,Cc1c2ccccc2cc3ccccc13,-5.89
Antipyrene,Cc1cc(=O)n(c2ccccc2)n1C,0.715
Methyl butyl ether ,CCCCOC,-0.99
7-methylpteridine,Cc2cnc1cncnc1n2,-0.8540000000000001
simazine,CCNc1nc(Cl)nc(NCC)n1 ,-4.55
"N,N-Dimethylacetamide",CN(C)C(=O)C,1.11
Simetryn,CSc1nc(nc(n1)N(C)C)N(C)C,-2.676
Ethylene,C=C,-0.4
"3,3-Dimethyl-1-butanol",CC(C)(C)CCO,-0.5
5-Allyl-5-ethylbarbital,O=C1NC(=O)NC(=O)C1(CC)CC=C,-1.614
"2,3,4-Trichlorophenol",Oc1ccc(Cl)c(Cl)c1Cl,-2.67
Anisole,COc1ccccc1,-1.85
chloropropylate,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,-4.53
aldosterone,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,-3.85
Difenoxuron,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,-4.16
4-Ethyltoluene,CCc1ccc(C)cc1,-3.11
Diisopropylsulfide,CC(C)SC(C)C,-2.24
"1,3-Dinitrobenzene",O=N(=O)c1cccc(c1)N(=O)=O,-2.29
Ethion,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-5.54
probarbital,CCC1(C(C)C)C(=O)NC(=O)NC1=O ,-2.21
cortisone acetate,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,-4.21
Metronidazole,Cc1ncc(N(=O)=O)n1CCO,-1.22
p-Chloroaniline,Nc1ccc(Cl)cc1,-1.66
"2,2-Dimethylpentanol",CCCC(C)(C)CO,-1.52
Furane,c1ccoc1,-0.82
Methoproptryne,COCCCNc1nc(NC(C)C)nc(SC)n1,-2.928
Norea,CN(C)C(=O)NC1CC2CC1C3CCCC23,-3.1710000000000003
t-Butylbenzene ,CC(C)(C)c1ccccc1,-3.66
kebuzone,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,-3.27
prednisolone acetate,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,-4.37
Methyl propyl ether ,CCCOC,-0.39
Isopropyl acetate,CC(C)OC(=O)C,-0.55
Bromobenzene,Brc1ccccc1,-2.55
Ethyl-p-hydroxybenzoate ,CCOC(=O)c1ccc(O)cc1,-2.35
3-Butanoyloxymethylphenytoin,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-5.071000000000001
testosterone propionate,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.37
Coronene,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,-9.332
allopurinol,O=c1[nH]cnc2[nH]ncc12 ,-2.266
Chloroethylene,ClC=C,-1.75
diphenamid,CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,-2.98
Tetrabromomethane,BrC(Br)(Br)Br,-3.14
RTI 22,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,-4.871
phthalimide,O=C1NC(=O)c2ccccc12 ,-2.61
Fenarimol,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,-4.38
Methyl benzoate ,COC(=O)c1ccccc1,-1.85
1-methyluracil,Cn1ccc(=O)[nH]c1=O,-0.807
oxyphenbutazone,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,-3.73
"2,2',3,5'-PCB",Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,-6.47
Quinethazone,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,-3.29
Diuron,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.8
Cyclopentene ,C1CC=CC1,-2.1
alloxantin,C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O),-1.99
Nonane,CCCCCCCCC,-5.88
2-Chlorophenol,Oc1ccccc1Cl,-1.06
5-Methylchrysene,c1cccc2c3c(C)cc4ccccc4c3ccc12,-6.59
Phenetole,CCOc1ccccc1,-2.33
ethyl cinnamate,CCOC(=O)C=Cc1ccccc1,-3.0
Terbacil,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,-2.484
Clonazepam,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,-3.499
p-Toluenesulfonamide ,Cc1ccc(cc1)S(=O)(=O)N,-1.74
Chlorbufam,CC(OC(=O)Nc1cccc(Cl)c1)C#C,-2.617
2-Methylheptane,CCCCCC(C)C,-5.08
Cyhalothrin,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.176
Apazone,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,-3.5380000000000003
Diazepam,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,-3.754
2-Methyl-3-pentanol,CCC(O)C(C)C,-0.7
fensulfothion,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,-2.3
borneol,CC1(C)C2CCC1(C)C(O)C2,-2.32
Testosterone,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,-4.02
Heptane,CCCCCCC,-4.53
1-Napthol,Oc1cccc2ccccc12,-2.22
"cis-1,2-Dimethylcyclohexane",C/C1CCCCC1\C,-4.3
Trimazosin,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,-3.638
Cholanthrene,C1Cc2c3c1cccc3cc4c2ccc5ccccc54,-7.85
Medrogestone,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,-5.27
2-Heptanone,CCCCCC(=O)C,-1.45
Acephate,COP(=O)(NC(C)=O)SC ,0.54
DEF,CCCCSP(=O)(SCCCC)SCCCC,-5.14
phthalamide,c1cC2C(=O)NC(=O)C2cc1,-2.932
Trichlomethiazide,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,-2.68
2-Methy-2-Butene,CC=C(C)C,-2.56
"1,2,4-Trimethylbenzene",Cc1ccc(C)c(C)c1,-3.31
"2,4,5-Trichlorophenol ",Oc1cc(Cl)c(Cl)cc1Cl,-2.21
phenanthridine,c1ccc2c(c1)cnc3ccccc23 ,-2.78
3-Methyl-3-hexanol,CCCC(C)(O)CC,-0.98
Octane,CCCCCCCC,-5.24
Anthracene,c1ccc2cc3ccccc3cc2c1,-6.35
Phenylhydrazine,NNc1ccccc1,0.07
Propionaldehyde,CCC=O,0.58
Cyclooctane,C1CCCCCCC1,-4.15
"5,5-Diallylbarbital",O=C1NC(=O)NC(=O)C1(CC=C)CC=C,-2.077
Trichloromethane,ClC(Cl)Cl,-1.17
thiouracil,Sc1nccc(=O)[nH]1 ,-2.273
Pencycuron,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,-5.915
1-Methylcyclohexene ,CC1=CCCCC1,-3.27
2-Ethylhexanal,CCCCC(CC)C=O,-2.13
Khellin,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,-3.0210000000000004
5-Ethyl-5-(3-methylbutyl)barbital,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,-2.658
Benzo(j)fluoranthene,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,-8.0
2-Ethylbutanal,CCC(CC)C=O,-1.52
Dipropyl ether,CCCOCCC,-1.62
1-Tetradecanol,CCCCCCCCCCCCCCO,-5.84
"2,3,6-Trichlorophenol",Oc1c(Cl)ccc(Cl)c1Cl,-2.64
Urea,NC(=O)N,0.96
1-Pentyne,CCCC#C,-1.64
"1,3-Dibromobenzene",Brc1cccc(Br)c1,-3.54
1-Octadecanol,CCCCCCCCCCCCCCCCCCO,-8.4
Acetanilide,CC(=O)Nc1ccccc1,-1.33
hematein,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,-2.7
Isonazid,c1nccc(C(=O)NN)c1,0.009
hydroxychlordene,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,-5.46
Isopentyl formate,CC(C)CCOC=O,-1.52
Acetophenone,CC(=O)c1ccccc1,-1.28
biquinoline,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,-5.4
Triethyl phosphate,CCOP(=O)(OCC)OCC,0.43
D-fenchone,CC2(C)C1CCC(C)(C1)C2=O,-1.85
7-methoxypteridine,COc2cnc1cncnc1n2,-0.91
Chlordene,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,-5.64
2-Nitropropane,CC(C)N(=O)=O,-0.62
Carbazole,c1ccc2c(c1)[nH]c3ccccc32,-5.27
Erythritol,OCC(O)C(O)CO,0.7
Risocaine,CCCOC(=O)c1ccc(N)cc1,-2.452
Azodrin,CNC(=O)C=C(C)OP(=O)(OC)OC,0.6509999999999999
Succinimide,O=C1CCC(=O)N1,0.3
"2,3-Dimethylpentane",CCC(C)C(C)C,-4.28
bupirimate,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,-4.16
RTI 16,CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,-4.634
RTI 9,O2c1ccccc1N(CC)C(=O)c3ccccc23 ,-3.68
Tetrahydropyran ,C1CCOCC1,-0.03
1-Heptyne,CCCCCC#C,-3.01
osthole,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,-4.314
3-Methylcholanthrene,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,-7.92
Ethyl benzoate ,CCOC(=O)c1ccccc1,-2.32
1-Chloro-2-methylpropane,ClCC(C)C,-2.0
Ethinyl estradiol,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,-4.3
methyl laurate,CCCCCCCCCCCC(=O)OC,-4.69
Di-n-propylsulfide,CCCSCCC,-2.58
Napthacene,c1ccc2cc3cc4ccccc4cc3cc2c1,-8.6
1-Bromopentane,CCCCCBr,-3.08
trans-2-Heptene ,CCCC/C=C/C,-3.82
Metranidazole,Cc1ncc(N(=O)=O)n1CCO ,-1.26
Pentylcyclopentane,CCCCCC1CCCC1,-6.08
"2,2',3,5,5',6-PCB",Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-7.42
5-Ethyl-5-isopropylbarbituric acid,O=C1NC(=O)NC(=O)C1(CC)C(C)C,-2.148
"1,1,1-Trichloroethane",CC(Cl)(Cl)Cl,-2.0
Monolinuron,CON(C)C(=O)Nc1ccc(Cl)cc1,-2.57
Cyclohexyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCCCC1)C(=O)N2,-3.06
dimetan,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,-0.85
4-Bromotoluene,Cc1ccc(Br)cc1,-3.19
Diethyl ether ,CCOCC,-0.09
Rovral,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,-4.376
Benfluralin,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-5.53
"2,4,6-Trimethylphenol",Cc1cc(C)c(O)c(C)c1,-2.05
Benzene ,c1ccccc1,-1.64
p-Chloroiodobenzene,Clc1ccc(I)cc1,-4.03
Metoxuron,COc1ccc(NC(=O)N(C)C)cc1Cl,-2.564
propachlor,CC(C)N(C(=O)CCl)c1ccccc1 ,-2.48
Styrene,C=Cc1ccccc1,-2.82
Dimethoxymethane,COCOC,0.48
o-Xylene ,Cc1ccccc1C,-2.8
Butan-2-ol,CCC(C)O,0.47
"1,4-Benzenediol",Oc1ccc(O)cc1,-0.17
estriol,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,-4.955
Benzo(b)fluorene,C1c2ccccc2c3cc4ccccc4cc13,-8.04
hydantoin,O=C1CNC(=O)N1 ,-0.4
4-hexylresorcinol,c1(O)cc(O)ccc1CCCCCC,-2.59
allicin,C=CCS(=O)SCC=C,-0.83
Coumaphos,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,-5.382000000000001
"5,6-Dimethylchrysene",Cc1c(C)c2c3ccccc3ccc2c4ccccc14,-7.01
Betamethasone-17-valerate,CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO,-4.71
uric acid,O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 ,-3.93
"2,3,4,6-Tetrachlorophenol",Oc1c(Cl)cc(Cl)c(Cl)c1Cl,-3.1
"1,3-Dichlorobenzene",Clc1cccc(Cl)c1,-3.04
DDT,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-7.15
Isobutyl formate,CC(C)COC=O,-1.01
thioanisole,c1ccccc1SC,-2.39
RTI 13,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,-4.207
Hexane ,CCCCCC,-3.84
methyl nicotinate,COC(=O)c1cccnc1 ,-0.46
Bendroflumethiazide,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,-3.59
"2,3,3',4,4',5-PCB",Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,-7.82
Vinclozolin,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,-4.925
Cyanazine,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,-3.15
Triphenylene,c1ccc2c(c1)c3ccccc3c4ccccc24,-6.726
Dienestrol,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.95
Di(2-ethylhexyl)-phthalate,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-6.96
2-Ethyl pyridine,CCc1ccccn1,0.51
Naled,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,-2.28
Biphenyl,c1ccc(cc1)c2ccccc2,-4.345
"2,2',4,4',6,6'-PCB",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,-8.71
Altretamine,CN(C)c1nc(nc(n1)N(C)C)N(C)C,-3.364
"2,4-Dimethyl-2-pentanol ",CC(C)CC(C)(C)O,-0.92
Cycloheptyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,-3.168
Fructose,OCC1OC(O)(CO)C(O)C1O,0.64
"3,5-Dimethylphenol",Cc1cc(C)cc(O)c1,-1.4
Barban,ClCC#CCOC(=O)Nc1cccc(Cl)c1,-4.37
p-Chloroacetanilide,CC(=O)Nc1ccc(Cl)cc1,-2.843
"2,2',3,4,5,5',6-PCB",Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-8.94
"2,2-Dimethylbutane",CCC(C)(C)C,-3.55
N-Methylaniline ,CNc1ccccc1,-1.28
"1,4-Pentadiene ",C=CCC=C,-2.09
Hydrocortisone 21-acetate,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,-4.88
DNOC,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,-1.456
Lorazepam,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,-3.604
3-Chlorophenol,Oc1cccc(Cl)c1,-0.7
m-Chlorobromobenzene,Clc1cccc(Br)c1,-3.21
chlorothiazide,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,-3.05
5-Methyl-5-ethylbarbituric acid,O=C1NC(=O)NC(=O)C1(C)CC,-1.228
2-Phenoxyethanol,OCCOc1ccccc1,-0.7
Diphenylmethane,C(c1ccccc1)c2ccccc2,-4.08
3-Octanol,CCCCCC(O)CC,-1.98
Flumetralin,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,-6.78
Propazine,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,-4.43
2-Methylpentanol,CCCC(C)CO,-1.11
2-Methyl-2-hexanol,CCCCC(C)(C)O,-1.08
Ethylbenzene,CCc1ccccc1,-2.77
5-(3-Methyl-2-butenyl)-5-ethylbarbital,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,-2.253
Heptachlor,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.317
butallylonal,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,-2.647
Fenpropathrin,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,-6.025
Methoprene,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,-5.19
Ethyl propionate,CCOC(=O)CC,-0.66
Prometryn,CSc1nc(NC(C)C)nc(NC(C)C)n1,-4.1
Buturon,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,-3.9
"2,3-Dimethylnaphthalene",Cc1cc2ccccc2cc1C,-4.72
"2,4',5-PCB",Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,-6.25
"2,3',4,4',5-PCB",Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,-7.39
2-cyanoguanidine,NC(N)=NC#N ,-0.31
Chloropicrin,ClC(Cl)(Cl)N(=O)=O,-2.0
"2,6-PCB",Clc1cccc(Cl)c1c2ccccc2 ,-5.21
p-Methoxybenzaldehyde,COc1ccc(C=O)cc1,-1.49
4-Nitroacetanilide,CC(=O)Nc1ccc(cc1)N(=O)=O,-2.692
Ethyl heptanoate,CCCCCCC(=O)OCC,-2.74
p-Hydroxyacetanilide,CC(=O)Nc1ccc(O)cc1,-1.03
indazole,c2ccc1[nH]ncc1c2 ,-2.16
triamcinolone acetonide,CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO ,-4.31
guanine,Nc2nc1[nH]cnc1c(=O)[nH]2 ,-3.583
Methyl acetate,COC(=O)C,0.46
Stanolone,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,-4.743
1-Hexene-3-ol,CCCC(O)C=C,-0.59
norbormide,OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 ,-3.931
Dibutyl ether ,CCCCOCCCC,-1.85
1-Dodecanol,CCCCCCCCCCCCO,-4.8
RTI 6,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,-3.36
2-Methyl-2-pentanol,CCCC(C)(C)O,-0.49
Flucytosine,Nc1nc(=O)[nH]cc1F,-0.972
stadacaine,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,-3.84
2-Methyl-2-heptanol,CCCCCC(C)(C)O,-1.72
Hexamethylbenzene,Cc1c(C)c(C)c(C)c(C)c1C,-5.23
Thymol,CC(C)c1ccc(C)cc1O,-2.22
Pteridine,c2cnc1ncncc1n2,0.02
Parathion,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-4.66
Methane,C,-0.9
indoline,c2ccc1NCCc1c2 ,-1.04
1-Nitronapthalene,O=N(=O)c1cccc2ccccc12,-3.54
3-Methyl-2-pentanone,CCC(C)C(=O)C,-0.67
isoguanine,Nc1nc(O)nc2nc[nH]c12 ,-3.401
bromadiolone,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,-4.445
Nitromethane,CN(=O)=O,0.26
Triallate,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,-4.88
"1,5-Hexadiene ",C=CCCC=C,-2.68
Indole,c2ccc1[nH]ccc1c2,-1.52
Androstenedione,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,-3.69
1-Hexene,CCCCC=C,-3.23
Xipamide,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,-3.79
Ethylcyclohexane,CCC1CCCCC1,-4.25
2-Nonanone,CCCCCCCC(=O)C,-2.58
Mebendazole,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,-3.88
Chloropham,CC(C)OC(=O)Nc1cccc(Cl)c1,-3.38
RTI 12,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,-4.114
Carbaryl,CNC(=O)Oc1cccc2ccccc12,-3.224
Ethyne,C#C,0.29
"3,5-Dimethylpyridine",Cc1cncc(C)c1,0.38
"1,4-Cyclohexadiene",C1C=CCC=C1,-2.06
Mecarbam,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,-2.518
1-Phenylethanol,CC(O)c1ccccc1,-0.92
"1,2-Dichloropropane",CC(Cl)CCl,-1.6
2-Ethyl-2-hexanal,CCCC=C(CC)C=O,-2.46
Disulfoton,CCOP(=S)(OCC)SCCSCC,-4.23
methyltestosterone acetate,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.284
"2,4,6-PCB",Clc1ccc(cc1)c2c(Cl)cccc2Cl ,-6.14
difluron,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,-6.02
Triclosan,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,-4.46
diisooctyl phthalate,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,-6.6370000000000005
Corticosterone,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,-3.24
"1,3,5-Trimethylbenzene ",Cc1cc(C)cc(C)c1,-3.4
dioctyl phthalate,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,-5.115
1-Pentadecanol,CCCCCCCCCCCCCCCO,-6.35
"2,2',6,6'-PCB",Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,-7.39
"5,5-Dimethylbarbituric acid",O=C1NC(=O)NC(=O)C1(C)C,-1.742
2-Iodopropane,CC(C)I,-2.09
"1,2-Dinitrobenzene",O=N(=O)c1ccccc1N(=O)=O,-3.1
3-Methyl-2-butanone,CC(C)C(=O)C,-0.12
Hexadecane,CCCCCCCCCCCCCCCC,-8.4
"1,8-Cineole",CC12CCC(CC1)C(C)(C)O2,-1.74
Tricyclazole,Cc2cccc3sc1nncn1c23 ,-2.07
2-Octanone,CCCCCCC(=O)C,-2.05
Methyl nonanoate,CCCCCCCCC(=O)OC,-3.38
"1,4-Difluorobenzene",Fc1ccc(F)cc1,-1.97
Thalidomide,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,-2.676
Trifluralin,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-5.68
Ethanol,CCO,1.1
Cyclopentyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCCC1)C(=O)N2,-2.349
Carbetamide,c1c(NC(=O)OC(C)C(=O)NCC)cccc1,-1.83
phenothrin,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,-5.24
Cycluron,CN(C)C(=O)NC1CCCCCCC1,-2.218
Mirex,ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl,-6.8
1-Bromooctane,CCCCCCCCBr,-5.06
Benomyl,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,-4.883
aminopyrine,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,-0.364
3-Pentanol,CCC(O)CC,-0.24
p-Nitrotoluene,Cc1ccc(cc1)N(=O)=O,-2.49
4-Methylpentanol,CC(C)CCCO,-1.14
Norethisterone,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,-4.57
bromopropylate,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,-4.93
Pyrazon,Nc2cnn(c1ccccc1)c(=O)c2Cl,-2.878
2-Methylbutan-2-ol,CCC(C)(C)O,0.15
p-Cresol,Cc1ccc(O)cc1,-0.73
Ethyl formate,CCOC=O,0.15
"N,N-Dimethylaniline",CN(C)c1ccccc1,-1.92
Decalin,C1CCC2CCCCC2C1,-5.19
Butanethiol ,CCCCS,-2.18
Benzo(e)pyrene,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,-7.8
Tetrachloroethylene,ClC(=C(Cl)Cl)Cl,-2.54
3-Pentanone,CCC(=O)CC,-0.28
Acrylonitrile,C=CC#N,0.15
Flumethasone,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,-5.613
2-Hexanone,CCCCC(=O)C,-0.8
Terbumeton,CCNc1nc(NC(C)(C)C)nc(OC)n1,-3.239
3-Methylheptane,CCCCC(C)CC,-5.16
"1,2-Dibromoethane",BrCCBr,-1.68
Isoprocarb,CNC(=O)Oc1ccccc1C(C)C,-2.863
Niridazole,O=C1NCCN1c2ncc(s2)N(=O)=O,-3.22
Benzo(a)fluorene,C1c2ccccc2c3ccc4ccccc4c13,-6.68
2-Chloroanisole,COc1ccccc1Cl,-2.46
Bromophos,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,-6.09
Quinonamid,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,-5.03
"P,P'-DDD",ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,-7.2
Methyl acrylate,COC(=O)C=C,-0.22
Chloroxuron,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,-4.89
Azobenzene,N(=Nc1ccccc1)c2ccccc2,-4.45
4-Isopropyltoluene,CC(C)c1ccc(C)cc1,-3.77
"2,6-Dichlorophenol",Oc1c(Cl)cccc1Cl,-1.79
Sucrose,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,0.79
d-inositol,OC1C(O)C(O)C(O)C(O)C1O,0.35
Dyphylline,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,-0.17
Chloramphenicol,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,-2.111
3-Ethyl-3-pentanol,CCC(O)(CC)CC,-0.85
Epitostanol,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,-5.41
"1,2-Dibromobenzene",Brc1ccccc1Br,-3.5
"2,4,6-Trichlorophenol",Oc1c(Cl)cc(Cl)cc1Cl,-2.34
oryzalin,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,-5.16
RTI 20,C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,-4.799
"2,4-Dimethyl-3-pentanone",CC(C)C(=O)C(C)C,-1.3
5-(3-Methyl-2-butenyl)-5-isoPrbarbital,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,-2.593
gentisin,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),-2.943
Caffeine,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,-0.8759999999999999
Spironolactone,CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,-4.173
"3,4-Dimethylphenol",Cc1ccc(O)cc1C,-1.38
Diphenyl ether ,O(c1ccccc1)c2ccccc2,-3.96
"2,2',4,4',5,5'-PCB",Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,-8.56
nicotinamide,NC(=O)c1cccnc1 ,0.61
Thiophenol ,Sc1ccccc1,-2.12
XMC,CNC(=O)Oc1cc(C)cc(C)c1,-2.5810000000000004
Chlordane,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.86
Dimethyldisulfide,CSSC,-1.44
Benzamide,NC(=O)c1ccccc1,-0.96
o-Chlorobromobenzene,Clc1ccccc1Br,-3.19
Monotropitoside,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,-0.742
3-Heptanol ,CCCCC(O)CC,-1.47
RTI 15,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,-4.553999999999999
"3,5-Dichlorophenol",Oc1cc(Cl)cc(Cl)c1,-1.34
1-Methylphenanthrene,Cc1cccc2c1ccc3ccccc32,-5.85
2-Ethyl-1-hexanol,CCCCC(CC)CO,-2.11
Diallate,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,-4.2860000000000005
Toluene ,Cc1ccccc1,-2.21
Nitrapyrin,Clc1cccc(n1)C(Cl)(Cl)Cl,-3.76
Cycloheptene,C1CCC=CCC1,-3.18
Thiram,CN(C)C(=S)SSC(=S)N(C)C ,-3.9
Griseofulvin,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,-3.2460000000000004
1-Decanol,CCCCCCCCCCO,-3.63
"3,3-Dimethylpentane",CCC(C)(C)CC,-4.23
vamidothion,CNC(=O)C(C)SCCSP(=O)(OC)(OC),1.144
"2,3,4,5-Tetrachlorophenol",Oc1cc(Cl)c(Cl)c(Cl)c1Cl,-3.15
Butyraldehyde,CCCC=O,-0.01
dexamethasone acetate,CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,-4.9
Butane,CCCC,-2.57
o-Methoxyphenol,COc1ccccc1O,-1.96
Fluoromethalone,CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,-4.099
Pentachloroethane,ClC(Cl)C(Cl)(Cl)Cl,-2.6
Diethyl phthalate ,CCOC(=O)c1ccccc1C(=O)OCC,-2.35
2-Methylpropan-1-ol,CC(C)CO,0.1
Isobutylbenzene,CC(C)Cc1ccccc1,-4.12
Diiodomethane,ICI,-2.34
4-Heptanol,CCCC(O)CCC,-1.4
Pentyl acetate,CCCCCOC(=O)C,-1.89
"2,3,5,6-Tetrachlorophenol",Oc1c(Cl)c(Cl)cc(Cl)c1Cl,-3.37
Propylbenzene ,CCCc1ccccc1,-3.37
"1,2-Dichlorotetrafluoroethane",FC(F)(Cl)C(F)(F)Cl,-2.74
2-butenal,CC=CC=O,0.32
tetramethylurea,CN(C)C(=O)N(C)C ,0.94
"1,2,4,5-Tetramethylbenzene",Cc1cc(C)c(C)cc1C,-4.59
norethindrone acetate,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,-4.8
Ditalimfos,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,-3.35
salicylanilide,c1ccccc1NC(=O)c2c(O)cccc2,-3.59
Sulfallate,CCN(CC)C(=S)SCC(Cl)=C,-3.39
Chloroethane,ClCC,-1.06
Mefluidide,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,-3.24
Piperine,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,-3.46
cis-2-Pentene,CC/C=C\C,-2.54
thiofanox,CNC(=O)ON=C(CSC)C(C)(C)C ,-1.62
Cyclooctyl-5-spirobarbituric acid,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,-2.982
butacarb,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,-4.24
Eriodictyol,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,-3.62
Benzophenone,O=C(c1ccccc1)c2ccccc2,-3.12
Eicosane,CCCCCCCCCCCCCCCCCCCC,-8.172
hydrazobenzene,N(Nc1ccccc1)c2ccccc2 ,-2.92
2-Ethyl-1-butanol,CCC(CC)CO,-1.17
4-hydroxypyridine,Oc1ccncc1,1.02
"cis 1,2-Dichloroethylene",Cl\C=C/Cl,-1.3
Methylcyclopentane,CC1CCCC1,-3.3
4-Methyl-2-pentanol,CC(C)CC(C)O,-0.8
RTI 11,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,-3.928
"2,2-Dimethylpropanol",CC(C)(C)CO,-0.4
Triadimefon,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,-3.61
Isocarboxazid,Cc1cc(no1)C(=O)NNCc2ccccc2,-2.461
Propylene,CC=C,-1.08
Dichlorophen,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,-3.953
Desmedipham,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,-4.632
Anthraquinone,O=C1c2ccccc2C(=O)c3ccccc13,-5.19
2-Octanol,CCCCCCC(C)O,-2.09
Oxycarboxin,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,-2.281
Butylbenzene,CCCCc1ccccc1,-4.06
parabanic acid,O=C1NC(=O)C(=O)N1 ,-0.4
Abate,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,-6.237
Chlorthalidone,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,-3.451
Isobutyl acetate,CC(C)COC(=O)C,-1.21
"2,2,3-Trimethylbutane",CC(C)C(C)(C)C,-4.36
"2,3,3',4,4'6-PCB",Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,-7.66
Phthalonitrile,N#Cc1ccccc1C#N,-2.38
m-Nitrotoluene,Cc1cccc(c1)N(=O)=O,-2.44
halothane,FC(F)(F)C(Cl)Br ,-1.71
Oxamyl,CNC(=O)ON=C(SC)C(=O)N(C)C,0.106
Thiometon,CCSCCSP(=S)(OC)OC,-3.091
2-Methylbutane,CCC(C)C,-3.18
Stirofos,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,-4.522