smiles stringlengths 1 82 | iupac stringlengths 6 67 | calc float64 -18.16 3.34 | expt float64 -25.47 3.43 |
|---|---|---|---|
c1cc[nH]c1 | pyrrole | -4.014 | -4.78 |
CCCOCCO | 2-propoxyethanol | -3.94 | -6.4 |
CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-] | 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine | -7.503 | -5.66 |
CCC[N+](=O)[O-] | 1-nitropropane | -1.632 | -3.34 |
CN(C)c1ccccc1 | N,N-dimethylaniline | -4.426 | -3.45 |
Cc1ccncc1 | 4-methylpyridine | -3.343 | -4.93 |
COC(=O)C(F)(F)F | methyl 2,2,2-trifluoroacetate | -1.353 | -1.1 |
CCCC(=O)OCC | ethyl butanoate | -3.381 | -2.49 |
COC(c1ccccc1)(OC)OC | trimethoxymethylbenzene | -5.559 | -4.04 |
Cc1ccc(nc1)C | 2,5-dimethylpyridine | -3.165 | -4.72 |
CC(=O)C1CCCCC1 | 1-cyclohexylethanone | -4.003 | -3.9 |
CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl | chlorpyrifos | -9.625 | -5.04 |
CCCC(C)(C)O | 2-methylpentan-2-ol | -2.779 | -3.92 |
C1CCNC1 | pyrrolidine | -4.278 | -5.48 |
c1cc(ccc1O)Br | 4-bromophenol | -5.833 | -5.85 |
Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C | pirimor | -13.87 | -9.41 |
C=C(Cl)Cl | 1,1-dichloroethylene | 1.108 | 0.25 |
c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl | 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene | -0.922 | -3.61 |
CCCCCCOC(=O)C | hexyl acetate | -2.219 | -2.26 |
CC(=O)c1ccccc1 | 1-phenylethanone | -5.078 | -4.58 |
CCCCc1ccccc1 | butylbenzene | -0.227 | -0.4 |
Cc1ccccc1N | 2-methylaniline | -5.325 | -5.53 |
CC(C)(C)Br | 2-bromo-2-methyl-propane | 0.438 | 0.84 |
c1ccc(c(c1)O)Cl | 2-chlorophenol | -3.317 | -4.55 |
CN | methanamine | -3.583 | -4.55 |
c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl | 1,3-dichloro-2-(2,6-dichlorophenyl)benzene | -1.226 | -2.28 |
C1CCC(CC1)N | cyclohexanamine | -3.953 | -4.59 |
CC(=C)c1ccccc1 | isopropenylbenzene | -0.651 | -1.24 |
CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC | diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate | -11.194 | -8.15 |
c1ccc(cc1)S | benzenethiol | -1.501 | -2.55 |
COC(=O)c1ccccc1 | methyl benzoate | -4.921 | -3.92 |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O | pentachloronitrobenzene | -1.284 | -5.22 |
Cc1ccc(cc1)C(=O)N(C)C | N,N-4-trimethylbenzamide | -8.081 | -9.76 |
CCCCCCC=C | oct-1-ene | 2.895 | 1.92 |
CC(=O)c1ccc(cc1)OC | 1-(4-methoxyphenyl)ethanone | -6.575 | -4.4 |
CCCCCCCC(=O)C | nonan-2-one | -2.563 | -2.49 |
CCCCCCCCO | octan-1-ol | -2.69 | -4.09 |
CC(C)C=C | 3-methylbut-1-ene | 2.452 | 1.83 |
C1(C(C(C1(F)F)(F)F)(F)F)(F)F | octafluorocyclobutane | 3.077 | 3.43 |
c1ccc(c(c1)[N+](=O)[O-])O | 2-nitrophenol | -5.667 | -4.58 |
Cc1cccc(c1C)C | 1,2,3-trimethylbenzene | -0.883 | -1.21 |
CC(C)CO[N+](=O)[O-] | isobutyl nitrate | -1.835 | -1.88 |
Cc1cccnc1C | 2,3-dimethylpyridine | -3.367 | -4.82 |
CCc1ccccn1 | 2-ethylpyridine | -3.31 | -4.33 |
CCCCC | n-pentane | 2.673 | 2.3 |
Cc1ccccc1 | toluene | -0.79 | -0.9 |
CCC[C@H](C)CC | 3-methylhexane | 2.81 | 2.71 |
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO | 1-(2-hydroxyethylamino)-9,10-anthraquinone | -13.599 | -14.21 |
C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl | heptachlor | -0.974 | -2.55 |
c1cc(c(cc1O)Cl)Cl | 3,4-dichlorophenol | -5.139 | -7.29 |
CCCCCCCCN | octan-1-amine | -2.589 | -3.65 |
CCCc1ccc(cc1)O | 4-propylphenol | -5.211 | -5.21 |
Cn1cnc2c1c(=O)n(c(=O)n2C)C | caffeine | -17.621 | -12.64 |
CCC(=O)OC | methyl propanoate | -3.652 | -2.93 |
CCCC(=O)OCCC | propyl butanoate | -2.754 | -2.28 |
CCCCN(CC)C(=O)SCCC | pebulate | -4.573 | -3.64 |
CC(=CCC/C(=C/CO)/C)C | (2E)-3,7-dimethylocta-2,6-dien-1-ol | -2.518 | -4.45 |
c1cc(ccc1O)Cl | 4-chlorophenol | -5.373 | -7.03 |
c1cc(cc(c1)O)C=O | 3-hydroxybenzaldehyde | -9.369 | -9.52 |
C1=CC(=O)C=CC1=O | quinone | -6.96 | -6.5 |
CC(C)(C)O | 2-methylpropan-2-ol | -3.288 | -4.47 |
COP(=O)(OC)OC | trimethyl phosphate | -10.642 | -8.7 |
C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl | endosulfan alpha | -9.785 | -4.23 |
C(=C\Cl)\Cl | (Z)-1,2-dichloroethylene | 1.156 | -1.17 |
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O | (2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol | -18.162 | -23.62 |
c1c(c(=O)[nH]c(=O)[nH]1)I | 5-iodouracil | -17.742 | -18.72 |
CC(C)COC(=O)C | isobutyl acetate | -2.896 | -2.36 |
CC[C@H](C)Cl | 2-chlorobutane | 0.927 | 0 |
CC1CCCCC1 | methylcyclohexane | 1.679 | 1.7 |
[C@@H](C(F)(F)F)(Cl)Br | 2-bromo-2-chloro-1,1,1-trifluoro-ethane | 0.206 | -0.11 |
CC1=CC(=O)[C@@H](CC1)C(C)C | 6-isopropyl-3-methyl-1-cyclohex-2-enone | -3.825 | -4.51 |
CCCc1ccccc1 | propylbenzene | -0.511 | -0.53 |
Cc1cccc(c1O)C | 2,6-dimethylphenol | -4.308 | -5.26 |
CC(C)(C)OC | 2-methoxy-2-methyl-propane | -0.691 | -2.21 |
CCCOC=O | propyl formate | -3.699 | -2.48 |
CCNc1nc(nc(n1)SC)NC(C)(C)C | terbutryn | -9.271 | -6.68 |
c1c(c(=O)[nH]c(=O)[nH]1)Cl | 5-chlorouracil | -16.612 | -17.74 |
c1ccc2c(c1)Oc3cccc(c3O2)Cl | 1-chlorodibenzo-p-dioxin | -4.473 | -3.52 |
CC(OC)(OC)OC | 1,1,1-trimethoxyethane | -3.7 | -4.42 |
CC(F)F | 1,1-difluoroethane | 0.226 | -0.11 |
CCCC(=O)OC | methyl butanoate | -3.552 | -2.83 |
CSSC | methyldisulfanylmethane | -0.093 | -1.83 |
CCCOC(=O)C | propyl acetate | -3.486 | -2.79 |
C(Cl)Cl | dichloromethane | 0.038 | -1.31 |
c1cc(cc(c1)Cl)N | 3-chloroaniline | -5.138 | -5.82 |
c1cc(cc(c1)Cl)O | 3-chlorophenol | -5.018 | -6.62 |
CCC#N | propanenitrile | -2.491 | -3.84 |
c1cc2cccc3c2c(c1)CC3 | acenaphthene | -4.198 | -3.15 |
C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O | flurbiprofen | -13.953 | -8.42 |
CSC | methylsulfanylmethane | 0.44 | -1.61 |
CC(=CCC[C@](C)(C=C)OC(=O)C)C | (3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate | -2.964 | -2.49 |
c1ccc(cc1)O[C@@H](C(F)F)F | 1,2,2-trifluoroethoxybenzene | -3.043 | -1.29 |
C(Br)Br | dibromomethane | -0.405 | -1.96 |
c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl | 2,3,7,8-tetrachlorodibenzo-p-dioxin | -2.54 | -3.37 |
Cn1cccc1 | 1-methylpyrrole | -2.374 | -2.89 |
COc1ccccc1OC | 1,2-dimethoxybenzene | -4.055 | -5.33 |
CS(=O)(=O)Cl | methanesulfonyl chloride | -6.219 | -4.87 |
COc1cc(c(c(c1O)OC)Cl)C=O | 2-chlorosyringaldehyde | -8.292 | -7.78 |
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C | (1R,2S,5R)-2-isopropyl-5-methylcyclohexanol | -3.35 | -3.2 |
c1cc(cc(c1)[N+](=O)[O-])N | 3-nitroaniline | -8.204 | -8.84 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.