| 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 | |