Add train_data.csv

train_data.csv

@@ -0,0 +1,514 @@
+smiles,iupac,calc,expt
+COC(C(F)(F)F)(OC)OC,"1,1,1-trifluoro-2,2,2-trimethoxyethane",-2.319,-0.8
+C[C@@H](C(F)(F)F)O,"1,1,1-trifluoropropan-2-ol",-3.518,-4.16
+CCC,propane,2.495,2.0
+COC(CCl)(OC)OC,"2-chloro-1,1,1-trimethoxy-ethane",-3.638,-4.59
+CC(C)COC=O,isobutyl formate,-3.458,-2.22
+COS(=O)(=O)C,methyl methanesulfonate,-8.824,-4.87
+CCCCCC=O,hexanal,-2.86,-2.81
+CCCCCCCC=C,non-1-ene,2.995,2.06
+CCCC#N,butanenitrile,-2.287,-3.64
+CCc1cccc2c1cccc2,1-ethylnaphthalene,-2.961,-2.4
+C1C=CC=CC=C1,"cyclohepta-1,3,5-triene",-0.098,-0.99
+CCCCC#C,hex-1-yne,0.553,0.29
+CCC#C,but-1-yne,0.284,-0.16
+CNc1ccccc1,N-methylaniline,-5.719,-4.69
+c1cnccc1C#N,pyridine-4-carbonitrile,-5.765,-6.02
+C(C(F)(F)F)O,"2,2,2-trifluoroethanol",-3.809,-4.31
+C(Cl)(Cl)Cl,chloroform,0.285,-1.08
+C(Br)(Br)Br,bromoform,-0.531,-2.13
+CCCCC(=O)OC,methyl pentanoate,-3.492,-2.56
+C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,naproxen,-12.199,-10.21
+c1cc(c(c(c1)Cl)Cl)Cl,"1,2,3-trichlorobenzene",-0.51,-1.24
+C1CCC(=O)CC1,cyclohexanone,-4.18,-4.91
+CCOCCOCC,"1,2-diethoxyethane",-3.42,-3.54
+c1ccsc1,thiophene,-0.359,-1.4
+CCCC[N+](=O)[O-],1-nitrobutane,-1.449,-3.09
+[C@@H](C(F)(F)F)(F)Br,"2-bromo-1,1,1,2-tetrafluoro-ethane",0.234,0.5
+c1ccc2cc3ccccc3cc2c1,anthracene,-5.187,-3.95
+Cc1ccccn1,2-methylpyridine,-3.501,-4.63
+CCCOCCC,1-propoxypropane,-0.004,-1.16
+CCCC=C,pent-1-ene,2.532,1.68
+CC[C@@H](C)CO,2-methylbutan-1-ol,-2.995,-4.42
+c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl,"1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene",-0.805,-4.4
+c1ccc(c(c1)O)I,2-iodophenol,-3.221,-6.2
+c1ccc(cc1)N,aniline,-5.543,-5.49
+COCCOC,"1,2-dimethoxyethane",-3.103,-4.84
+Cc1c[nH]c2c1cccc2,3-methyl-1H-indole,-8.161,-5.88
+CCCN,propan-1-amine,-3.053,-4.39
+CNC,N-methylmethanamine,-2.991,-4.29
+c1ccc(c(c1)Cl)Cl,"1,2-dichlorobenzene",-0.553,-1.36
+c1ccc2c(c1)CCC2,indane,-1.752,-1.46
+CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-],"N,N-dimethyl-4-nitro-benzamide",-10.036,-11.95
+CCC(C)CC,3-methylpentane,2.613,2.51
+C[C@@H](CCl)Cl,"1,2-dichloropropane",-0.265,-1.27
+CCCC#C,pent-1-yne,0.47,0.01
+C(F)(F)(F)F,tetrafluoromethane,2.489,3.12
+c1ccc(cc1)Cl,chlorobenzene,-0.475,-1.12
+CCCCl,1-chloropropane,0.973,-0.33
+CCCCO,butan-1-ol,-3.232,-4.72
+Cc1ccccc1C=O,2-methylbenzaldehyde,-4.554,-3.93
+COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC,"(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol",-13.424,-12.74
+C[C@@H]1CC[C@H](CC1=O)C(=C)C,"(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone",-3.344,-3.75
+Cc1cccc(c1)C,m-xylene,-0.697,-0.83
+CC=O,acetaldehyde,-3.372,-3.5
+COc1cccc(c1)O,3-methoxyphenol,-6.969,-7.66
+Cc1ccc(cc1)C,p-xylene,-0.658,-0.8
+C(C(Cl)(Cl)Cl)Cl,"1,1,1,2-tetrachloroethane",-0.091,-1.43
+CCCCOCCCC,1-butoxybutane,0.139,-0.83
+CC(C)C(=O)C,3-methylbutan-2-one,-3.078,-3.24
+CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane,-9.211,-6.74
+COc1c(ccc(c1C(=O)O)Cl)Cl,dicamba,-8.658,-9.86
+CCN,ethanamine,-3.156,-4.5
+c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,hexachlorobenzene,0.379,-2.33
+c1cc(ccc1O)F,4-fluorophenol,-4.955,-6.19
+c1ccc(cc1)CCCO,3-phenylpropan-1-ol,-5.771,-6.92
+CCCI,1-iodopropane,-0.443,-0.53
+c1ccc(cc1)C=O,benzaldehyde,-5.058,-4.02
+CCC(=O)CC,pentan-3-one,-3.05,-3.41
+CC(C)C(=O)C(C)C,"2,4-dimethylpentan-3-one",-2.629,-2.74
+CC1=CC(=O)CC(C1)(C)C,"3,5,5-trimethylcyclohex-2-en-1-one",-4.088,-5.18
+CC(C)(C)Cl,2-chloro-2-methyl-propane,0.826,1.09
+CC(=O)N,acetamide,-8.82,-9.71
+Cc1cc(cnc1)C,"3,5-dimethylpyridine",-2.869,-4.84
+CCC(=O)N,propionamide,-8.31,-9.4
+C1CC=CC1,cyclopentene,1.23,0.56
+CCCCCCCN,heptan-1-amine,-2.554,-3.79
+CC,ethane,2.465,1.83
+COc1ccc(cc1)C(=O)OC,methyl 4-methoxybenzoate,-6.462,-5.33
+CC(C)OC(C)C,2-isopropoxypropane,-0.178,-0.53
+CN(C)C(=O)c1ccc(cc1)OC,"4-methoxy-N,N-dimethyl-benzamide",-9.625,-11.01
+C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,chlordane,-3.23,-3.44
+C[C@H]1CCCO1,2-methyltetrahydrofuran,-1.984,-3.3
+CCCCCCI,1-iodohexane,0.043,0.08
+CI,iodomethane,-0.641,-0.89
+CCOC(=O)c1ccc(cc1)O,ethyl paraben,-9.535,-9.2
+CCCCCO,pentan-1-ol,-3.054,-4.57
+CN(C)C(=O)c1ccccc1,"N,N-dimethylbenzamide",-8.113,-9.29
+CC(=O)C,acetone,-3.506,-3.8
+c1c(cc(c(c1Cl)Cl)Cl)Cl,"1,2,3,5-tetrachlorobenzene",0.136,-1.62
+C1CCC(C1)O,cyclopentanol,-4.29,-5.49
+COc1ccccc1O,2-methoxyphenol,-4.746,-5.94
+C(CCl)Cl,"1,2-dichloroethane",-0.363,-1.79
+Cc1ccccc1C,o-xylene,-0.851,-0.9
+CCCCCCCCCO,nonan-1-ol,-2.564,-3.88
+CCC(C)(C)CC,"3,3-dimethylpentane",2.593,2.56
+c1ccc(c(c1)C=O)O,2-hydroxybenzaldehyde,-8.809,-4.68
+CN(C)C(=O)Nc1ccccc1,fenuron,-11.81,-9.13
+COc1c(cc(c(c1O)OC)Cl)Cl,"3,5-dichloro-2,6-dimethoxyphenol",-5.98,-6.44
+CC(C)CCO,3-methylbutan-1-ol,-3.237,-4.42
+CC(=O)c1ccncc1,1-(4-pyridyl)ethanone,-7.566,-7.62
+C(CO[N+](=O)[O-])CO[N+](=O)[O-],3-nitrooxypropyl nitrate,-5.322,-4.8
+C(C(CO)O)O,glycerol,-10.14,-13.43
+Cc1cc(cc(c1)C)C,mesitylene,-0.553,-0.9
+CCl,chloromethane,0.764,-0.55
+COCCO,2-methoxyethanol,-4.686,-6.619999999999999
+c1ccc(c(c1)C(F)(F)F)C(F)(F)F,"1,2-bis(trifluoromethyl)benzene",-1.441,1.07
+CC(OC(=O)C)OC(=O)C,1-acetoxyethyl acetate,-8.006,-4.97
+CO,methanol,-3.491,-5.1
+Cc1cc2ccccc2cc1C,"2,3-dimethylnaphthalene",-2.953,-2.78
+Cc1ccc2cc(ccc2c1)C,"2,6-dimethylnaphthalene",-2.848,-2.63
+c1cc(cc(c1)O)C#N,3-hydroxybenzonitrile,-7.739,-9.65
+C(C(F)(F)F)Cl,"2-chloro-1,1,1-trifluoro-ethane",0.233,0.06
+CCCCCC(=O)C,heptan-2-one,-2.945,-3.04
+COCOC,dimethoxymethane,-3.221,-2.93
+CCCCCCCCC(=O)C,decan-2-one,-2.573,-2.34
+CCCCCBr,1-bromo-pentane,0.824,-0.1
+C1CCC(CC1)O,cyclohexanol,-4.178,-5.46
+CC(C)Cc1cnccn1,2-isobutylpyrazine,-5.495,-5.04
+c1ccc(cc1)F,fluorobenzene,-0.041,-0.8
+C,methane,2.446,2.0
+CC1=CC[C@H](C[C@@H]1O)C(=C)C,"(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol",-3.257,-4.44
+CC(C)CCOC(=O)C,isopentyl acetate,-3.067,-2.21
+CC[N+](=O)[O-],1-nitroethane,-1.839,-3.71
+C1CCNCC1,piperidine,-3.873,-5.11
+CC1(Cc2cccc(c2O1)OC(=O)NC)C,carbofuran,-11.126,-9.61
+CC(=C)[C@H]1CCC(=CC1)C=O,4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde,-3.591,-4.09
+c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl,"1,2,4-trichlorodibenzo-p-dioxin",-3.16,-4.05
+CCOP(=O)(OCC)OCC,triethylphosphate,-10.251,-7.5
+C(Cl)(Cl)(Cl)Cl,carbon tetrachloride,1.185,0.08
+CC(C)(C)c1ccccc1,tert-butylbenzene,-0.803,-0.44
+COC(=O)C1CCCCC1,methyl cyclohexanecarboxylate,-4.376,-3.3
+CCCCCC(=O)OC,methyl hexanoate,-3.299,-2.49
+CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl,"2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate",-9.029,-7.07
+C[C@H](C(F)(F)F)O,111-trifluoropropan-2-ol,-3.486,-4.2
+C(CCl)OCCCl,1-chloro-2-(2-chloroethoxy)ethane,-2.248,-4.23
+c1cc(ccc1Cl)Cl,"1,4-dichlorobenzene",-0.19,-1.01
+CCNc1nc(nc(n1)Cl)NCC,simazine,-10.914,-10.22
+CC(=O)CO[N+](=O)[O-],nitroxyacetone,-5.362,-5.99
+Cc1ccncc1C,"3,4-dimethylpyridine",-3.201,-5.22
+c1ccc(c(c1)N)Cl,2-chloroaniline,-4.847,-4.91
+CCCCC=C,hex-1-ene,2.628,1.58
+CCCCCCCCCC,decane,3.335,3.16
+C1CCCC(CC1)O,cycloheptanol,-4.345,-5.48
+C(=C/Cl)\Cl,"(E)-1,2-dichloroethylene",1.024,-0.78
+CC(=O)O,acetic acid,-7.281,-6.69
+CCCCCCC(=O)C,octan-2-one,-2.758,-2.88
+CCOc1ccccc1,ethoxybenzene,-2.254,-2.22
+CC(=C)C=C,isoprene,1.824,0.68
+c1ccnc(c1)Cl,2-chloropyridine,-3.873,-4.39
+CC(Cl)Cl,"1,1-dichloroethane",0.187,-0.84
+c1ccc2c(c1)ccc3c2cccc3,phenanthrene,-5.264,-3.88
+c1ccc(cc1)CCO,2-phenylethanol,-5.28,-6.79
+CC1CCCC1,methylcyclopentane,1.785,1.59
+CC(C)CC(=O)C,4-methylpentan-2-one,-3.116,-3.05
+c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F,5-trifluoromethyluracil,-17.349,-15.46
+CC(C)C(C)C,"2,3-dimethylbutane",2.468,2.34
+c1ccc2c(c1)cccc2O,naphthalen-1-ol,-7.137,-7.67
+C(I)I,diiodomethane,-1.882,-2.49
+Cc1ccc(c(c1)OC)O,4-methyl-2-methoxyphenol,-4.547,-5.8
+C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,hexachloroethane,0.885,-0.64
+c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,"1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin",-1.147,-4.53
+CCCC[C@@H](C)CC,3-methylheptane,3.03,2.97
+C(CBr)Br,"1,2-dibromoethane",-1.275,-2.33
+CCC[C@H](CC)O,hexan-3-ol,-2.585,-4.06
+CC[C@H](C)O,butan-2-ol,-3.145,-4.62
+c1c(cc(cc1Cl)Cl)Cl,"1,3,5-trichlorobenzene",0.326,-0.78
+Cc1ccnc(c1)C,"2,4-dimethylpyridine",-3.282,-4.86
+CCCCCC(=O)OCC,ethyl hexanoate,-2.929,-2.23
+c1cc(ccc1N)N(=O)=O,4-nitroaniline,-9.416,-9.82
+c1cc(c(c(c1)Cl)C#N)Cl,dichlobenil,-3.32,-4.71
+CCSCC,ethylsulfanylethane,0.299,-1.46
+C(CBr)Cl,1-bromo-2-chloro-ethane,-0.8,-1.95
+CCCCC[N+](=O)[O-],1-nitropentane,-1.325,-2.82
+COc1cccc(c1)N,3-methoxyaniline,-7.201,-7.29
+c1ccc(cc1)O,phenol,-5.707,-6.6
+C(CO[N+](=O)[O-])O[N+](=O)[O-],"1,2-dinitroxyethane",-6.227,-5.73
+CC(C)Cl,2-chloropropane,0.833,-0.25
+C[C@H](CC(C)C)O,4-methylpentan-2-ol,-2.907,-3.73
+COC(=O)CCl,methyl 2-chloroacetate,-3.816,-4.0
+CCc1cnccn1,2-ethylpyrazine,-5.809,-5.45
+CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],"N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline",-2.303,-3.51
+CCCCC/C=C/C=O,oct-2-enal,-2.706,-3.43
+Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl,terbacil,-13.769,-11.14
+c1ccc2cc(ccc2c1)O,naphthalen-2-ol,-7.849,-8.11
+CCOC(C)OCC,"1,1-diethoxyethane",-1.795,-3.28
+CC[C@@H](C)C(C)C,"2,3-dimethylpentane",2.625,2.52
+CN(CC(F)(F)F)c1ccccc1,"N-methyl-N-(2,2,2-trifluoroethyl)aniline",-3.964,-1.92
+CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],trifluralin,-2.023,-3.25
+CCCCOC(=O)C,butyl acetate,-3.406,-2.64
+CC(C)C(C)C(C)C,"2,3,4-trimethylpentane",2.674,2.56
+c1ccc(cc1)I,iodobenzene,-1.057,-1.74
+C[C@@H]1CCCC[C@@H]1C,"1,2-dimethylcyclohexane",1.685,1.58
+Cc1ccc(cc1)C=O,4-methylbenzaldehyde,-5.014,-4.27
+CCOCCO,2-ethoxyethanol,-4.407,-6.69
+Cc1cc(ccc1Cl)O,4-chloro-3-methyl-phenol,-5.14,-6.79
+COC(=O)CC#N,methyl 2-cyanoacetate,-6.36,-6.72
+C([N+](=O)[O-])(Cl)(Cl)Cl,trichloro(nitro)methane,-0.379,-1.45
+c1ccc2ccccc2c1,naphthalene,-3.213,-2.4
+CCc1cccc(c1N(COC)C(=O)CCl)CC,alachlor,-6.851,-8.21
+CCCl,chloroethane,0.775,-0.63
+CCCC(=O)CCC,heptan-4-one,-2.704,-2.92
+CCCCC=O,pentanal,-2.927,-3.03
+CC(Cl)(Cl)Cl,"1,1,1-trichloroethane",0.505,-0.19
+Cc1cccc2c1cccc2,1-methylnaphthalene,-3.212,-2.44
+c1cc(ccc1C=O)O,4-hydroxybenzaldehyde,-10.05,-8.83
+CCCCCCCC(=O)OC,methyl octanoate,-3.035,-2.04
+C[C@@H]1CC[C@H](C(=O)C1)C(C)C,"(2S,5R)-2-isopropyl-5-methylcyclohexanone",-3.523,-2.53
+CCC(C)C,isopentane,2.59,2.38
+CC(C)(C)C(=O)OC,"methyl 2,2-dimethylpropanoate",-3.304,-2.4
+c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,"1,4-diamino-9,10-anthracenedione",-15.252,-11.85
+c1cc(ccc1N)Cl,4-chloroaniline,-5.281,-5.9
+C(CO[N+](=O)[O-])O,2-(nitrooxy)ethan-1-ol,-6.676,-8.18
+c1ccc(cc1)c2ccccc2,biphenyl,-3.143,-2.7
+CCC(=O)O,propionic acid,-9.088,-6.46
+CCCCCCC#C,oct-1-yne,0.832,0.71
+c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl,5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one,-16.039,-16.43
+CCCC(C)(C)C,"2,2-dimethylpentane",2.686,2.88
+c1ccc(cc1)c2cc(ccc2Cl)Cl,"1,4-dichloro-2-phenyl-benzene",-1.903,-2.46
+CC(C)(C)c1ccc(cc1)O,4-tert-butylphenol,-5.543,-5.91
+C=CCC=C,"penta-1,4-diene",2.357,0.93
+CCC(C)(C)O,2-methylbutan-2-ol,-2.933,-4.43
+CCCCCC,hexane,2.851,2.48
+[C@@H](C(F)(F)F)(OC(F)F)Cl,"2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane",-1.156,0.1
+C(F)Cl,chloro-fluoro-methane,-0.171,-0.77
+CCCCCCCBr,1-bromoheptane,1.223,0.34
+C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-],"1,2-dinitroxypropane",-5.646,-4.95
+C=C(c1ccccc1)c2ccccc2,"1,1-diphenylethene",-2.47,-2.78
+CCCCCC=C,hept-1-ene,2.761,1.66
+C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl,captan,-8.718,-9.01
+CC(C)CCC(C)(C)C,"2,2,5-trimethylhexane",2.97,2.93
+CSc1ccccc1,methylsulfanylbenzene,-1.325,-2.73
+c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl,"1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene",-0.705,-4.38
+CBr,bromomethane,0.46,-0.82
+Cc1cc(c2ccccc2c1)C,"1,3-dimethylnaphthalene",-2.995,-2.47
+CCc1ccc(cc1)O,4-ethylphenol,-5.453,-6.13
+CCCCOC[C@H](C)O,1-butoxy-2-propanol,-3.891,-5.73
+CCCCCOC(=O)C,pentyl acetate,-2.565,-2.51
+COS(=O)(=O)OC,dimethyl sulfate,-8.411,-5.1
+CC(C)O,propan-2-ol,-3.427,-4.74
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,"(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol",-18.095,-25.47
+C1CCC(=O)C1,cyclopentanone,-3.889,-4.7
+CCCC(=O)O,butyric acid,-9.434,-6.35
+C1COCCN1,morpholine,-6.116,-7.17
+CCc1ccccc1,ethylbenzene,-0.606,-0.79
+COC(=O)c1ccc(cc1)O,methyl paraben,-9.785,-9.51
+c1ccc(cc1)c2ccccc2Cl,1-chloro-2-phenyl-benzene,-2.508,-2.69
+C(C(Cl)Cl)(Cl)Cl,"1,1,2,2-tetrachloroethane",-0.534,-2.37
+CCC(C)(C)C,"2,2-dimethylbutane",2.495,2.51
+c1cc(cnc1)Cl,3-chloropyridine,-2.767,-4.01
+CCCCO[N+](=O)[O-],butyl nitrate,-1.938,-2.09
+CCCCCC#C,hept-1-yne,0.639,0.6
+Cc1ccc(cc1)C(=O)C,1-(p-tolyl)ethanone,-4.91,-4.7
+c1ccc(cc1)Oc2ccccc2,diphenyl ether,-2.81,-2.87
+CCCCCN,pentan-1-amine,-2.835,-4.09
+CCc1ccccc1C,1-ethyl-2-methylbenzene,-0.761,-0.85
+CCCC,n-butane,2.588,2.1
+C(C(Cl)Cl)Cl,"1,1,2-trichloroethane",-0.384,-1.99
+CN1CCN(CC1)C,"1,4-dimethylpiperazine",-7.874,-7.58
+c1ccc2c(c1)C(=O)NC2=O,phthalimide,-11.825,-9.61
+C=CCl,chloroethylene,1.162,-0.59
+CCCC1CCCC1,propylcyclopentane,2.102,2.13
+CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br,bromacil,-14.496,-9.73
+c1cc(cc(c1)O)[N+](=O)[O-],3-nitrophenol,-7.889,-9.62
+CC(=O)N1CCCC1,1-pyrrolidin-1-ylethanone,-7.831,-9.8
+CN1CCCCC1,1-methylpiperidine,-3.467,-3.88
+C1CCC=CC1,cyclohexene,1.175,0.14
+C=CCO,prop-2-en-1-ol,-3.286,-5.03
+CCCC(C)C,isohexane,2.808,2.51
+Cc1cccc(c1N)C,"2,6-dimethylaniline",-5.57,-5.21
+CCCCCI,1-iodopentane,-0.111,-0.14
+c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl,"1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene",-0.039,-4.61
+c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,"1,2,3,4-tetrachlorodibenzo-p-dioxin",-2.775,-3.81
+CCCCCCBr,1-bromohexane,1.076,0.18
+CN(C)C,"N,N-dimethylmethanamine",-2.636,-3.2
+CC(C)OC,2-methoxypropane,-0.657,-2.01
+CCC=C,but-1-ene,2.367,1.38
+CCBr,bromoethane,0.487,-0.74
+C(CO)O,ethylene glycol,-7.266,-9.3
+CC#N,acetonitrile,-2.789,-3.88
+C[N+](=O)[O-],nitromethane,-2.075,-4.02
+Cc1ccccc1Cl,1-chloro-2-methyl-benzene,-0.473,-1.14
+CCc1ccccc1O,2-ethylphenol,-4.768,-5.66
+COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],methylparathion,-10.466,-7.19
+C1CC[S+2](C1)([O-])[O-],sulfolane,-9.624,-8.61
+c1ccc(cc1)CO,phenylmethanol,-5.133,-6.62
+C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,"(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol",-14.148,-20.52
+CCOC=O,ethyl formate,-3.867,-2.56
+CC(C)[N+](=O)[O-],2-nitropropane,-1.741,-3.13
+CCC(=O)OCC,ethyl propanoate,-3.221,-2.68
+c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl,"1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene",-0.477,-1.96
+c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl,"1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene",0.76,-2.98
+c1ccc-2c(c1)Cc3c2cccc3,9H-fluorene,-4.269,-3.35
+c1ccc(cc1)[N+](=O)[O-],nitrobenzene,-3.46,-4.12
+CCCCCCCCl,1-chloroheptane,1.467,0.29
+C1CCCC1,cyclopentane,1.648,1.2
+c1cc(ccc1C#N)O,4-hydroxybenzonitrile,-8.39,-10.17
+C(C(F)(Cl)Cl)(F)(F)Cl,"1,1,2-trichloro-1,2,2-trifluoro-ethane",1.691,1.77
+CC(=O)C1CC1,1-cyclopropylethanone,-3.043,-4.61
+c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N,"2-amino-9,10-anthraquinone",-13.895,-11.53
+C1CNC1,azetidine,-3.861,-5.56
+Cc1ccc(c(c1)C)C,"1,2,4-trimethylbenzene",-0.795,-0.86
+c1cc[nH]c1,pyrrole,-4.014,-4.78
+CCCOCCO,2-propoxyethanol,-3.94,-6.4
+CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],"1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine",-7.503,-5.66
+CCC[N+](=O)[O-],1-nitropropane,-1.632,-3.34
+CN(C)c1ccccc1,"N,N-dimethylaniline",-4.426,-3.45
+Cc1ccncc1,4-methylpyridine,-3.343,-4.93
+COC(=O)C(F)(F)F,"methyl 2,2,2-trifluoroacetate",-1.353,-1.1
+CCCC(=O)OCC,ethyl butanoate,-3.381,-2.49
+COC(c1ccccc1)(OC)OC,trimethoxymethylbenzene,-5.559,-4.04
+Cc1ccc(nc1)C,"2,5-dimethylpyridine",-3.165,-4.72
+CC(=O)C1CCCCC1,1-cyclohexylethanone,-4.003,-3.9
+CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl,chlorpyrifos,-9.625,-5.04
+CCCC(C)(C)O,2-methylpentan-2-ol,-2.779,-3.92
+C1CCNC1,pyrrolidine,-4.278,-5.48
+c1cc(ccc1O)Br,4-bromophenol,-5.833,-5.85
+Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C,pirimor,-13.87,-9.41
+C=C(Cl)Cl,"1,1-dichloroethylene",1.108,0.25
+c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl,"1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene",-0.922,-3.61
+CCCCCCOC(=O)C,hexyl acetate,-2.219,-2.26
+CC(=O)c1ccccc1,1-phenylethanone,-5.078,-4.58
+CCCCc1ccccc1,butylbenzene,-0.227,-0.4
+Cc1ccccc1N,2-methylaniline,-5.325,-5.53
+CC(C)(C)Br,2-bromo-2-methyl-propane,0.438,0.84
+c1ccc(c(c1)O)Cl,2-chlorophenol,-3.317,-4.55
+CN,methanamine,-3.583,-4.55
+c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl,"1,3-dichloro-2-(2,6-dichlorophenyl)benzene",-1.226,-2.28
+C1CCC(CC1)N,cyclohexanamine,-3.953,-4.59
+CC(=C)c1ccccc1,isopropenylbenzene,-0.651,-1.24
+CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC,diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate,-11.194,-8.15
+c1ccc(cc1)S,benzenethiol,-1.501,-2.55
+COC(=O)c1ccccc1,methyl benzoate,-4.921,-3.92
+c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O,pentachloronitrobenzene,-1.284,-5.22
+Cc1ccc(cc1)C(=O)N(C)C,"N,N-4-trimethylbenzamide",-8.081,-9.76
+CCCCCCC=C,oct-1-ene,2.895,1.92
+CC(=O)c1ccc(cc1)OC,1-(4-methoxyphenyl)ethanone,-6.575,-4.4
+CCCCCCCC(=O)C,nonan-2-one,-2.563,-2.49
+CCCCCCCCO,octan-1-ol,-2.69,-4.09
+CC(C)C=C,3-methylbut-1-ene,2.452,1.83
+C1(C(C(C1(F)F)(F)F)(F)F)(F)F,octafluorocyclobutane,3.077,3.43
+c1ccc(c(c1)[N+](=O)[O-])O,2-nitrophenol,-5.667,-4.58
+Cc1cccc(c1C)C,"1,2,3-trimethylbenzene",-0.883,-1.21
+CC(C)CO[N+](=O)[O-],isobutyl nitrate,-1.835,-1.88
+Cc1cccnc1C,"2,3-dimethylpyridine",-3.367,-4.82
+CCc1ccccn1,2-ethylpyridine,-3.31,-4.33
+CCCCC,n-pentane,2.673,2.3
+Cc1ccccc1,toluene,-0.79,-0.9
+CCC[C@H](C)CC,3-methylhexane,2.81,2.71
+c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO,"1-(2-hydroxyethylamino)-9,10-anthraquinone",-13.599,-14.21
+C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,heptachlor,-0.974,-2.55
+c1cc(c(cc1O)Cl)Cl,"3,4-dichlorophenol",-5.139,-7.29
+CCCCCCCCN,octan-1-amine,-2.589,-3.65
+CCCc1ccc(cc1)O,4-propylphenol,-5.211,-5.21
+Cn1cnc2c1c(=O)n(c(=O)n2C)C,caffeine,-17.621,-12.64
+CCC(=O)OC,methyl propanoate,-3.652,-2.93
+CCCC(=O)OCCC,propyl butanoate,-2.754,-2.28
+CCCCN(CC)C(=O)SCCC,pebulate,-4.573,-3.64
+CC(=CCC/C(=C/CO)/C)C,"(2E)-3,7-dimethylocta-2,6-dien-1-ol",-2.518,-4.45
+c1cc(ccc1O)Cl,4-chlorophenol,-5.373,-7.03
+c1cc(cc(c1)O)C=O,3-hydroxybenzaldehyde,-9.369,-9.52
+C1=CC(=O)C=CC1=O,quinone,-6.96,-6.5
+CC(C)(C)O,2-methylpropan-2-ol,-3.288,-4.47
+COP(=O)(OC)OC,trimethyl phosphate,-10.642,-8.7
+C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,endosulfan alpha,-9.785,-4.23
+C(=C\Cl)\Cl,"(Z)-1,2-dichloroethylene",1.156,-1.17
+C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,"(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol",-18.162,-23.62
+c1c(c(=O)[nH]c(=O)[nH]1)I,5-iodouracil,-17.742,-18.72
+CC(C)COC(=O)C,isobutyl acetate,-2.896,-2.36
+CC[C@H](C)Cl,2-chlorobutane,0.927,0.0
+CC1CCCCC1,methylcyclohexane,1.679,1.7
+[C@@H](C(F)(F)F)(Cl)Br,"2-bromo-2-chloro-1,1,1-trifluoro-ethane",0.206,-0.11
+CC1=CC(=O)[C@@H](CC1)C(C)C,6-isopropyl-3-methyl-1-cyclohex-2-enone,-3.825,-4.51
+CCCc1ccccc1,propylbenzene,-0.511,-0.53
+Cc1cccc(c1O)C,"2,6-dimethylphenol",-4.308,-5.26
+CC(C)(C)OC,2-methoxy-2-methyl-propane,-0.691,-2.21
+CCCOC=O,propyl formate,-3.699,-2.48
+CCNc1nc(nc(n1)SC)NC(C)(C)C,terbutryn,-9.271,-6.68
+c1c(c(=O)[nH]c(=O)[nH]1)Cl,5-chlorouracil,-16.612,-17.74
+c1ccc2c(c1)Oc3cccc(c3O2)Cl,1-chlorodibenzo-p-dioxin,-4.473,-3.52
+CC(OC)(OC)OC,"1,1,1-trimethoxyethane",-3.7,-4.42
+CC(F)F,"1,1-difluoroethane",0.226,-0.11
+CCCC(=O)OC,methyl butanoate,-3.552,-2.83
+CSSC,methyldisulfanylmethane,-0.093,-1.83
+CCCOC(=O)C,propyl acetate,-3.486,-2.79
+C(Cl)Cl,dichloromethane,0.038,-1.31
+c1cc(cc(c1)Cl)N,3-chloroaniline,-5.138,-5.82
+c1cc(cc(c1)Cl)O,3-chlorophenol,-5.018,-6.62
+CCC#N,propanenitrile,-2.491,-3.84
+c1cc2cccc3c2c(c1)CC3,acenaphthene,-4.198,-3.15
+C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O,flurbiprofen,-13.953,-8.42
+CSC,methylsulfanylmethane,0.44,-1.61
+CC(=CCC[C@](C)(C=C)OC(=O)C)C,"(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate",-2.964,-2.49
+c1ccc(cc1)O[C@@H](C(F)F)F,"1,2,2-trifluoroethoxybenzene",-3.043,-1.29
+C(Br)Br,dibromomethane,-0.405,-1.96
+c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl,"2,3,7,8-tetrachlorodibenzo-p-dioxin",-2.54,-3.37
+Cn1cccc1,1-methylpyrrole,-2.374,-2.89
+COc1ccccc1OC,"1,2-dimethoxybenzene",-4.055,-5.33
+CS(=O)(=O)Cl,methanesulfonyl chloride,-6.219,-4.87
+COc1cc(c(c(c1O)OC)Cl)C=O,2-chlorosyringaldehyde,-8.292,-7.78
+C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,"(1R,2S,5R)-2-isopropyl-5-methylcyclohexanol",-3.35,-3.2
+c1cc(cc(c1)[N+](=O)[O-])N,3-nitroaniline,-8.204,-8.84
+COCC(OC)(OC)OC,"1,1,1,2-tetramethoxyethane",-5.436,-5.73
+C=CCCC=C,"hexa-1,5-diene",2.487,1.01
+C1CCOC1,tetrahydrofuran,-2.201,-3.47
+CCCCCCCCBr,1-bromooctane,1.352,0.52
+CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C,diazinon,-10.753,-6.48
+CCCCCCCCC,nonane,3.221,3.13
+COc1ccc(cc1)N,4-methoxyaniline,-7.016,-7.48
+CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],nitralin,-11.246,-7.98
+c1cc(cnc1)C#N,pyridine-3-carbonitrile,-5.582,-6.75
+c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl,"1,2,3,7-tetrachlorodibenzo-p-dioxin",-2.66,-3.84
+Cc1ccc(cc1)N,4-methylaniline,-5.494,-5.57
+CCSSCC,ethyldisulfanylethane,-0.979,-1.64
+CCCCCCO[N+](=O)[O-],hexyl nitrate,-1.596,-1.66
+Cc1ccc(cc1)O,p-cresol,-5.579,-6.13
+CCCCS,butane-1-thiol,-0.174,-0.99
+CC(C)c1ccccc1,cumene,-0.674,-0.3
+C(=C(Cl)Cl)(Cl)Cl,"1,1,2,2-tetrachloroethylene",1.328,0.1
+C(=C(F)F)(C(F)(F)F)F,"1,1,2,3,3,3-hexafluoroprop-1-ene",2.305,2.93
+CCCBr,1-bromopropane,0.579,-0.56
+Cc1cccc(c1)[N+](=O)[O-],1-methyl-3-nitro-benzene,-3.278,-3.45
+CCCCCCl,1-chloro-pentane,1.084,-0.1
+CCO,ethanol,-3.394,-5.0
+c1ccc2c(c1)cccc2N,naphthalen-1-amine,-7.777,-7.28
+CN1CCOCC1,4-methylmorpholine,-5.774,-6.32
+Cc1ccc(c2c1cccc2)C,"1,4-dimethylnaphthalene",-3.081,-2.82
+CC[C@H](C)O[N+](=O)[O-],[(2S)-butan-2-yl] nitrate,-1.864,-1.82
+Cc1ccc(cc1C)O,"3,4-dimethylphenol",-5.471,-6.5
+CCCCN,butan-1-amine,-2.961,-4.24
+CCI,iodoethane,-0.609,-0.74
+CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O,dialifor,-16.515,-5.74
+CC1=CCCCC1,1-methylcyclohexene,1.338,0.67
+CCCCCCCC,octane,3.088,2.88
+c1ccncc1,pyridine,-3.508,-4.69
+C=CC=C,butadiene,1.955,0.56
+Cc1cnccn1,2-methylpyrazine,-6.161,-5.51
+CC(C)CO,2-methylpropan-1-ol,-3.13,-4.5
+c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,"1,2,3,4,7-pentachlorodibenzo-p-dioxin",-2.31,-4.15
+c1ccc(cc1)CBr,benzyl bromide,-1.853,-2.38
+CCCS,propanethiol,-0.182,-1.1
+C=O,formaldehyde,-3.155,-2.75
+CCCOC,1-methoxypropane,-0.598,-1.66
+C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,endrin,-5.179,-4.82
+CCCCCCCCCC(=O)C,undecan-2-one,-2.201,-2.15
+Cc1ccc(cc1)C(C)C,1-isopropyl-4-methyl-benzene,-0.456,-0.68
+COc1cccc(c1O)OC,"2,6-dimethoxyphenol",-7.393,-6.96
+CCCCCCc1ccccc1,hexylbenzene,-0.1,-0.04
+CC(C)NC(C)C,N-isopropylpropan-2-amine,-1.985,-3.22
+c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N,"1-amino-4-hydroxy-9,10-anthracenedione",-10.984,-9.53
+c1ccc(cc1)Cn2ccnc2,1-benzylimidazole,-7.997,-7.63
+CCOC(=O)C,ethyl acetate,-3.745,-2.94
+c1ccc(cc1)C#N,benzonitrile,-3.238,-4.1
+CCCC/C=C/C,hept-2-ene,2.78,1.68
+CN(C)CCC=C1c2ccccc2CCc3c1cccc3,Amitriptyline,-7.349,-7.43
+C(CCCl)CCl,"1,4-dichlorobutane",-0.404,-2.32
+CCOCCOC(=O)C,2-ethoxyethyl acetate,-5.751,-5.31
+c1cc(cc(c1)Cl)Cl,"1,3-dichlorobenzene",-0.11,-0.98
+CCC/C=C/C=O,(2E)-hex-2-enal,-3.123,-3.68
+c1cnc[nH]1,imidazole,-7.972,-9.63
+Cc1ccccc1[N+](=O)[O-],1-methyl-2-nitro-benzene,-3.133,-3.58
+CCCC(=O)C,pentan-2-one,-3.166,-3.52
+Cc1c[nH]cn1,4-methyl-1H-imidazole,-8.205,-10.27
+CCCSCCC,1-propylsulfanylpropane,0.64,-1.28
+c1cc(c(cc1Cl)Cl)Cl,"1,2,4-trichlorobenzene",-0.117,-1.12
+c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,"1,2,3,4,7,8-hexachlorodibenzo-p-dioxin",-1.878,-3.71
+CCCCCCCO,heptan-1-ol,-2.917,-4.21
+c1ccccc1,benzene,-0.806,-0.9
+N,ammonia,-4.018,-4.29
+CCS,ethanethiol,-0.395,-1.14
+CCCCC#N,pentanenitrile,-2.147,-3.52
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,"N-(3,4-dichlorophenyl)propanimidic acid",-9.409,-7.78
+CCSC,methylsulfanylethane,0.386,-1.5
+CCCCBr,1-bromobutane,0.705,-0.4
+CCCCCCO,hexan-1-ol,-3.0,-4.4
+COP(=S)(OC)SCn1c(=O)c2ccccc2nn1,"3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one",-14.106,-10.03
+c1cnccc1C=O,pyridine-4-carbaldehyde,-7.338,-7.0
+CC#C,prop-1-yne,0.065,-0.48
+CCN(CC)CC,"N,N-diethylethanamine",-1.955,-3.22
+CCCCCCN,hexan-1-amine,-2.772,-3.95
+CCCCI,1-iodobutane,-0.223,-0.25
+COC(CC#N)(OC)OC,"3,3,3-trimethoxypropanenitrile",-5.859,-6.4
+S,hydrogen sulfide,-1.135,-0.7
+Cc1cccc(c1C)O,"2,3-dimethylphenol",-5.148,-6.16
+CCCCOCCO,2-butoxyethanol,-3.85,-6.25
+c1ccc2c(c1)Cc3ccccc3C2,"9,10-dihydroanthracene",-4.304,-3.78
+CC(=O)C(C)(C)C,"3,3-dimethylbutan-2-one",-3.234,-3.11
+CCCCOC(=O)c1ccc(cc1)O,butyl paraben,-8.771,-8.72
+CN1CCNCC1,1-methylpiperazine,-8.173,-7.77
+CCCOC(=O)c1ccc(cc1)O,propyl paraben,-8.945,-9.37
+C1COCCO1,"1,4-dioxane",-4.269,-5.06
+c1cc(cnc1)C=O,pyridine-3-carbaldehyde,-7.425,-7.1
+CCC[C@@H](C)O,pentan-2-ol,-2.945,-4.39
+CC(C)SC(C)C,2-isopropylsulfanylpropane,0.14,-1.21
+COc1c(c(c(c(c1Cl)C=O)Cl)OC)O,"2,6-dichlorosyringaldehyde",-9.846,-8.68
+COCCN,2-methoxyethanamine,-5.027,-6.55
+CCCCCC(=O)N,hexanamide,-8.103,-9.31
+COC(C(Cl)Cl)(F)F,"2,2-dichloro-1,1-difluoro-1-methoxy-ethane",-0.685,-1.12
+CC(C)CC(=O)O,3-methylbutanoic acid,-8.844,-6.09
+CC(=C)C(=C)C,"2,3-dimethylbuta-1,3-diene",1.862,0.4
+CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],"2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate",-5.378,-6.23
+CC1CCC(CC1)C,"1,4-dimethylcyclohexane",1.918,2.11
+CCc1ccc(cc1)C,1-ethyl-4-methyl-benzene,-0.575,-0.95
+CCCOC(=O)CC,propyl propanoate,-2.453,-2.44
+CCCCCl,1-chlorobutane,0.993,-0.16
+Cc1ccc(c(c1)O)C,"2,5-dimethylphenol",-5.014,-5.91
+CC(C)C=O,2-methylpropanal,-2.968,-2.86
+c1cc(cc(c1)C(F)(F)F)C(F)(F)F,m-bis(trifluoromethyl)benzene,-0.34,1.07
+CCCCCCCl,1-chlorohexane,1.261,0.0
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,ethion,-10.644,-6.1
+C(F)(F)Cl,chloro-difluoro-methane,-0.067,-0.5
+CCOC(OCC)Oc1ccccc1,diethoxymethoxybenzene,-5.203,-5.23
+COC(=O)c1ccc(cc1)[N+](=O)[O-],methyl 4-nitrobenzoate,-6.588,-6.88
+CCCCC(=O)CCCC,nonan-5-one,-2.364,-2.64
+c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O,diflunisal,-6.613,-9.4