iupac,smiles,expt,calc
2-methylpentan-2-ol,CCCC(C)(C)O,-3.92,-2.779
ethion,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-6.1,-10.644
"penta-1,4-diene",C=CCC=C,0.93,2.357
2-hydroxybenzaldehyde,c1ccc(c(c1)C=O)O,-4.68,-8.809
simazine,CCNc1nc(nc(n1)Cl)NCC,-10.22,-10.914
"1,1-difluoroethane",CC(F)F,-0.11,0.226
ethanamine,CCN,-4.5,-3.156
3-methoxyphenol,COc1cccc(c1)O,-7.66,-6.969
imidazole,c1cnc[nH]1,-9.63,-7.972
3-hydroxybenzonitrile,c1cc(cc(c1)O)C#N,-9.65,-7.739
4-chlorophenol,c1cc(ccc1O)Cl,-7.03,-5.373
[(2S)-butan-2-yl] nitrate,CC[C@H](C)O[N+](=O)[O-],-1.82,-1.864
"1,4-dichloro-2-phenyl-benzene",c1ccc(cc1)c2cc(ccc2Cl)Cl,-2.46,-1.903
cyclopropane,C1CC1,0.75,2.485
propyl formate,CCCOC=O,-2.48,-3.699
"1,4-dimethylpiperazine",CN1CCN(CC1)C,-7.58,-7.874
"N,N-diethylethanamine",CCN(CC)CC,-3.22,-1.955
"3,4-dimethylpyridine",Cc1ccncc1C,-5.22,-3.201
2-methoxypropane,CC(C)OC,-2.01,-0.657
"1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin",c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.53,-1.147
4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,-6.5,-7.024
"3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one",COP(=S)(OC)SCn1c(=O)c2ccccc2nn1,-10.03,-14.106
hexan-1-ol,CCCCCCO,-4.4,-3.0
naphthalene,c1ccc2ccccc2c1,-2.4,-3.213
N-isopropylpropan-2-amine,CC(C)NC(C)C,-3.22,-1.985
heptan-1-amine,CCCCCCCN,-3.79,-2.554
"(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol",COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC,-12.74,-13.424
butane-1-thiol,CCCCS,-0.99,-0.174
"2,6-dichlorosyringaldehyde",COc1c(c(c(c(c1Cl)C=O)Cl)OC)O,-8.68,-9.846
benzyl chloride,c1ccc(cc1)CCl,-1.93,-1.742
methylcyclohexane,CC1CCCCC1,1.7,1.679
alachlor,CCc1cccc(c1N(COC)C(=O)CCl)CC,-8.21,-6.851
iodobenzene,c1ccc(cc1)I,-1.74,-1.057
chlorobenzene,c1ccc(cc1)Cl,-1.12,-0.475
heptanal,CCCCCCC=O,-2.67,-2.704
2-nitroaniline,c1ccc(c(c1)N)[N+](=O)[O-],-7.37,-7.66
methylsulfinylmethane,CS(=O)C,-9.280000000000001,-8.243
"1,1,2,2-tetrachloroethane",C(C(Cl)Cl)(Cl)Cl,-2.37,-0.534
1-bromoheptane,CCCCCCCBr,0.34,1.223
1-cyclopropylethanone,CC(=O)C1CC1,-4.61,-3.043
pyrrole,c1cc[nH]c1,-4.78,-4.014
diflunisal,c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O,-9.4,-6.613
"1,4-dimethylcyclohexane",CC1CCC(CC1)C,2.11,1.918
"(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone",C[C@@H]1CC[C@H](CC1=O)C(=C)C,-3.75,-3.344
ketoprofen,C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O,-10.78,-17.242
2-methylpent-1-ene,CCCC(=C)C,1.47,2.486
"1,4-dimethylnaphthalene",Cc1ccc(c2c1cccc2)C,-2.82,-3.081
methyldisulfanylmethane,CSSC,-1.83,-0.093
propyl acetate,CCCOC(=O)C,-2.79,-3.486
ethyldisulfanylethane,CCSSCC,-1.64,-0.979
pentan-2-one,CCCC(=O)C,-3.52,-3.166
diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)SCSCC,-4.37,-6.427
1-(4-pyridyl)ethanone,CC(=O)c1ccncc1,-7.62,-7.566
2-methylprop-1-ene,CC(=C)C,1.16,2.327
1-butoxybutane,CCCCOCCCC,-0.83,0.139
3-methylhexane,CCC[C@H](C)CC,2.71,2.81
naproxen,C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,-10.21,-12.199
methanethiol,CS,-1.2,-0.273
chloroethane,CCCl,-0.63,0.775
methyl propanoate,CCC(=O)OC,-2.93,-3.652
oct-1-ene,CCCCCCC=C,1.92,2.895
1-propoxypropane,CCCOCCC,-1.16,-0.004
isobutylbenzene,CC(C)Cc1ccccc1,0.16,-0.257
2-methoxyphenol,COc1ccccc1O,-5.94,-4.746
1-chloroheptane,CCCCCCCCl,0.29,1.467