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