smiles stringlengths 1 82 | iupac stringlengths 6 67 | calc float64 -18.16 3.34 | expt float64 -25.47 3.43 |
|---|---|---|---|
COCC(OC)(OC)OC | 1,1,1,2-tetramethoxyethane | -5.436 | -5.73 |
C=CCCC=C | hexa-1,5-diene | 2.487 | 1.01 |
C1CCOC1 | tetrahydrofuran | -2.201 | -3.47 |
CCCCCCCCBr | 1-bromooctane | 1.352 | 0.52 |
CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C | diazinon | -10.753 | -6.48 |
CCCCCCCCC | nonane | 3.221 | 3.13 |
COc1ccc(cc1)N | 4-methoxyaniline | -7.016 | -7.48 |
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-] | nitralin | -11.246 | -7.98 |
c1cc(cnc1)C#N | pyridine-3-carbonitrile | -5.582 | -6.75 |
c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl | 1,2,3,7-tetrachlorodibenzo-p-dioxin | -2.66 | -3.84 |
Cc1ccc(cc1)N | 4-methylaniline | -5.494 | -5.57 |
CCSSCC | ethyldisulfanylethane | -0.979 | -1.64 |
CCCCCCO[N+](=O)[O-] | hexyl nitrate | -1.596 | -1.66 |
Cc1ccc(cc1)O | p-cresol | -5.579 | -6.13 |
CCCCS | butane-1-thiol | -0.174 | -0.99 |
CC(C)c1ccccc1 | cumene | -0.674 | -0.3 |
C(=C(Cl)Cl)(Cl)Cl | 1,1,2,2-tetrachloroethylene | 1.328 | 0.1 |
C(=C(F)F)(C(F)(F)F)F | 1,1,2,3,3,3-hexafluoroprop-1-ene | 2.305 | 2.93 |
CCCBr | 1-bromopropane | 0.579 | -0.56 |
Cc1cccc(c1)[N+](=O)[O-] | 1-methyl-3-nitro-benzene | -3.278 | -3.45 |
CCCCCCl | 1-chloro-pentane | 1.084 | -0.1 |
CCO | ethanol | -3.394 | -5 |
c1ccc2c(c1)cccc2N | naphthalen-1-amine | -7.777 | -7.28 |
CN1CCOCC1 | 4-methylmorpholine | -5.774 | -6.32 |
Cc1ccc(c2c1cccc2)C | 1,4-dimethylnaphthalene | -3.081 | -2.82 |
CC[C@H](C)O[N+](=O)[O-] | [(2S)-butan-2-yl] nitrate | -1.864 | -1.82 |
Cc1ccc(cc1C)O | 3,4-dimethylphenol | -5.471 | -6.5 |
CCCCN | butan-1-amine | -2.961 | -4.24 |
CCI | iodoethane | -0.609 | -0.74 |
CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O | dialifor | -16.515 | -5.74 |
CC1=CCCCC1 | 1-methylcyclohexene | 1.338 | 0.67 |
CCCCCCCC | octane | 3.088 | 2.88 |
c1ccncc1 | pyridine | -3.508 | -4.69 |
C=CC=C | butadiene | 1.955 | 0.56 |
Cc1cnccn1 | 2-methylpyrazine | -6.161 | -5.51 |
CC(C)CO | 2-methylpropan-1-ol | -3.13 | -4.5 |
c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2 | 1,2,3,4,7-pentachlorodibenzo-p-dioxin | -2.31 | -4.15 |
c1ccc(cc1)CBr | benzyl bromide | -1.853 | -2.38 |
CCCS | propanethiol | -0.182 | -1.1 |
C=O | formaldehyde | -3.155 | -2.75 |
CCCOC | 1-methoxypropane | -0.598 | -1.66 |
C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl | endrin | -5.179 | -4.82 |
CCCCCCCCCC(=O)C | undecan-2-one | -2.201 | -2.15 |
Cc1ccc(cc1)C(C)C | 1-isopropyl-4-methyl-benzene | -0.456 | -0.68 |
COc1cccc(c1O)OC | 2,6-dimethoxyphenol | -7.393 | -6.96 |
CCCCCCc1ccccc1 | hexylbenzene | -0.1 | -0.04 |
CC(C)NC(C)C | N-isopropylpropan-2-amine | -1.985 | -3.22 |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N | 1-amino-4-hydroxy-9,10-anthracenedione | -10.984 | -9.53 |
c1ccc(cc1)Cn2ccnc2 | 1-benzylimidazole | -7.997 | -7.63 |
CCOC(=O)C | ethyl acetate | -3.745 | -2.94 |
c1ccc(cc1)C#N | benzonitrile | -3.238 | -4.1 |
CCCC/C=C/C | hept-2-ene | 2.78 | 1.68 |
CN(C)CCC=C1c2ccccc2CCc3c1cccc3 | Amitriptyline | -7.349 | -7.43 |
C(CCCl)CCl | 1,4-dichlorobutane | -0.404 | -2.32 |
CCOCCOC(=O)C | 2-ethoxyethyl acetate | -5.751 | -5.31 |
c1cc(cc(c1)Cl)Cl | 1,3-dichlorobenzene | -0.11 | -0.98 |
CCC/C=C/C=O | (2E)-hex-2-enal | -3.123 | -3.68 |
c1cnc[nH]1 | imidazole | -7.972 | -9.63 |
Cc1ccccc1[N+](=O)[O-] | 1-methyl-2-nitro-benzene | -3.133 | -3.58 |
CCCC(=O)C | pentan-2-one | -3.166 | -3.52 |
Cc1c[nH]cn1 | 4-methyl-1H-imidazole | -8.205 | -10.27 |
CCCSCCC | 1-propylsulfanylpropane | 0.64 | -1.28 |
c1cc(c(cc1Cl)Cl)Cl | 1,2,4-trichlorobenzene | -0.117 | -1.12 |
c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2 | 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin | -1.878 | -3.71 |
CCCCCCCO | heptan-1-ol | -2.917 | -4.21 |
c1ccccc1 | benzene | -0.806 | -0.9 |
N | ammonia | -4.018 | -4.29 |
CCS | ethanethiol | -0.395 | -1.14 |
CCCCC#N | pentanenitrile | -2.147 | -3.52 |
CCC(=O)Nc1ccc(c(c1)Cl)Cl | N-(3,4-dichlorophenyl)propanimidic acid | -9.409 | -7.78 |
CCSC | methylsulfanylethane | 0.386 | -1.5 |
CCCCBr | 1-bromobutane | 0.705 | -0.4 |
CCCCCCO | hexan-1-ol | -3 | -4.4 |
COP(=S)(OC)SCn1c(=O)c2ccccc2nn1 | 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one | -14.106 | -10.03 |
c1cnccc1C=O | pyridine-4-carbaldehyde | -7.338 | -7 |
CC#C | prop-1-yne | 0.065 | -0.48 |
CCN(CC)CC | N,N-diethylethanamine | -1.955 | -3.22 |
CCCCCCN | hexan-1-amine | -2.772 | -3.95 |
CCCCI | 1-iodobutane | -0.223 | -0.25 |
COC(CC#N)(OC)OC | 3,3,3-trimethoxypropanenitrile | -5.859 | -6.4 |
S | hydrogen sulfide | -1.135 | -0.7 |
Cc1cccc(c1C)O | 2,3-dimethylphenol | -5.148 | -6.16 |
CCCCOCCO | 2-butoxyethanol | -3.85 | -6.25 |
c1ccc2c(c1)Cc3ccccc3C2 | 9,10-dihydroanthracene | -4.304 | -3.78 |
CC(=O)C(C)(C)C | 3,3-dimethylbutan-2-one | -3.234 | -3.11 |
CCCCOC(=O)c1ccc(cc1)O | butyl paraben | -8.771 | -8.72 |
CN1CCNCC1 | 1-methylpiperazine | -8.173 | -7.77 |
CCCOC(=O)c1ccc(cc1)O | propyl paraben | -8.945 | -9.37 |
C1COCCO1 | 1,4-dioxane | -4.269 | -5.06 |
c1cc(cnc1)C=O | pyridine-3-carbaldehyde | -7.425 | -7.1 |
CCC[C@@H](C)O | pentan-2-ol | -2.945 | -4.39 |
CC(C)SC(C)C | 2-isopropylsulfanylpropane | 0.14 | -1.21 |
COc1c(c(c(c(c1Cl)C=O)Cl)OC)O | 2,6-dichlorosyringaldehyde | -9.846 | -8.68 |
COCCN | 2-methoxyethanamine | -5.027 | -6.55 |
CCCCCC(=O)N | hexanamide | -8.103 | -9.31 |
COC(C(Cl)Cl)(F)F | 2,2-dichloro-1,1-difluoro-1-methoxy-ethane | -0.685 | -1.12 |
CC(C)CC(=O)O | 3-methylbutanoic acid | -8.844 | -6.09 |
CC(=C)C(=C)C | 2,3-dimethylbuta-1,3-diene | 1.862 | 0.4 |
CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] | 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate | -5.378 | -6.23 |
CC1CCC(CC1)C | 1,4-dimethylcyclohexane | 1.918 | 2.11 |
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