smiles
stringlengths 1
82
| iupac
stringlengths 6
67
| calc
float64 -18.16
3.34
| expt
float64 -25.47
3.43
|
---|---|---|---|
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 | -6.62 |
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 |
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 |
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 |