smiles stringlengths 1 82 | iupac stringlengths 6 67 | calc float64 -18.16 3.34 | expt float64 -25.47 3.43 |
|---|---|---|---|
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 |
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 |
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