smiles
stringlengths 1
98
| Compound ID
stringlengths 3
49
| ESOL predicted log solubility in mols per litre
float64 -9.7
1.09
| Minimum Degree
int64 0
2
| Molecular Weight
float64 16
781
| Number of H-Bond Donors
int64 0
11
| Number of Rings
int64 0
8
| Number of Rotatable Bonds
int64 0
23
| Polar Surface Area
float64 0
269
| measured log solubility in mols per litre
float64 -11.6
1.58
|
|---|---|---|---|---|---|---|---|---|---|
CC(C)N(=O)=O | 2-Nitropropane | -0.743 | 1 | 89.094 | 0 | 0 | 1 | 43.14 | -0.62 |
c1ccc2c(c1)[nH]c3ccccc32 | Carbazole | -3.836 | 2 | 167.211 | 1 | 3 | 0 | 15.79 | -5.27 |
OCC(O)C(O)CO | Erythritol | 0.675 | 1 | 122.12 | 4 | 0 | 3 | 80.92 | 0.7 |
CCCOC(=O)c1ccc(N)cc1 | Risocaine | -2.709 | 1 | 179.219 | 1 | 1 | 3 | 52.32 | -2.452 |
CNC(=O)C=C(C)OP(=O)(OC)OC | Azodrin | -0.949 | 1 | 223.165 | 1 | 0 | 5 | 73.86 | 0.651 |
O=C1CCC(=O)N1 | Succinimide | 0.282 | 1 | 99.089 | 1 | 1 | 0 | 46.17 | 0.3 |
CCC(C)C(C)C | 2,3-Dimethylpentane | -2.938 | 1 | 100.205 | 0 | 0 | 2 | 0 | -4.28 |
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C | bupirimate | -3.493 | 1 | 316.427 | 1 | 1 | 8 | 84.42 | -4.16 |
CCN2c1ncccc1N(C)C(=S)c3cccnc23 | RTI 16 | -3.411 | 1 | 270.361 | 0 | 3 | 1 | 32.26 | -4.634 |
O2c1ccccc1N(CC)C(=O)c3ccccc23 | RTI 9 | -3.784 | 1 | 239.274 | 0 | 3 | 1 | 29.54 | -3.68 |
C1CCOCC1 | Tetrahydropyran | -0.978 | 2 | 86.134 | 0 | 1 | 0 | 9.23 | -0.03 |
CCCCCC#C | 1-Heptyne | -2.155 | 1 | 96.173 | 0 | 0 | 3 | 0 | -3.01 |
c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O | osthole | -4.076 | 1 | 244.29 | 0 | 2 | 3 | 39.44 | -4.314 |
c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2 | 3-Methylcholanthrene | -6.311 | 1 | 268.359 | 0 | 5 | 0 | 0 | -7.92 |
CCOC(=O)c1ccccc1 | Ethyl benzoate | -2.775 | 1 | 150.177 | 0 | 1 | 2 | 26.3 | -2.32 |
ClCC(C)C | 1-Chloro-2-methylpropane | -1.924 | 1 | 92.569 | 0 | 0 | 1 | 0 | -2 |
CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C | Ethinyl estradiol | -4.317 | 1 | 296.41 | 2 | 4 | 0 | 40.46 | -4.3 |
CCCCCCCCCCCC(=O)OC | methyl laurate | -4.025 | 1 | 214.349 | 0 | 0 | 10 | 26.3 | -4.69 |
CCCSCCC | Di-n-propylsulfide | -2.307 | 1 | 118.245 | 0 | 0 | 4 | 0 | -2.58 |
c1ccc2cc3cc4ccccc4cc3cc2c1 | Napthacene | -5.568 | 2 | 228.294 | 0 | 4 | 0 | 0 | -8.6 |
CCCCCBr | 1-Bromopentane | -2.658 | 1 | 151.047 | 0 | 0 | 3 | 0 | -3.08 |
CCCC/C=C/C | trans-2-Heptene | -2.784 | 1 | 98.189 | 0 | 0 | 3 | 0 | -3.82 |
Cc1ncc(N(=O)=O)n1CCO | Metranidazole | -0.859 | 1 | 171.156 | 1 | 1 | 3 | 81.19 | -1.26 |
CCCCCC1CCCC1 | Pentylcyclopentane | -3.869 | 1 | 140.27 | 0 | 1 | 4 | 0 | -6.08 |
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl | 2,2',3,5,5',6-PCB | -7.261 | 1 | 360.882 | 0 | 2 | 1 | 0 | -7.42 |
O=C1NC(=O)NC(=O)C1(CC)C(C)C | 5-Ethyl-5-isopropylbarbituric acid | -1.603 | 1 | 198.222 | 2 | 1 | 2 | 75.27 | -2.148 |
CC(Cl)(Cl)Cl | 1,1,1-Trichloroethane | -2.232 | 1 | 133.405 | 0 | 0 | 0 | 0 | -2 |
CON(C)C(=O)Nc1ccc(Cl)cc1 | Monolinuron | -2.948 | 1 | 214.652 | 1 | 1 | 2 | 41.57 | -2.57 |
O=C2NC(=O)C1(CCCCC1)C(=O)N2 | Cyclohexyl-5-spirobarbituric acid | -1.405 | 1 | 196.206 | 2 | 2 | 0 | 75.27 | -3.06 |
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 | dimetan | -2.304 | 1 | 211.261 | 0 | 1 | 1 | 46.61 | -0.85 |
Cc1ccc(Br)cc1 | 4-Bromotoluene | -3.667 | 1 | 171.037 | 0 | 1 | 0 | 0 | -3.19 |
CCOCC | Diethyl ether | -0.718 | 1 | 74.123 | 0 | 0 | 2 | 9.23 | -0.09 |
CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2 | Rovral | -4.004 | 1 | 330.171 | 1 | 2 | 2 | 69.72 | -4.376 |
CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O | Benfluralin | -5.205 | 1 | 335.282 | 0 | 1 | 7 | 89.52 | -5.53 |
Cc1cc(C)c(O)c(C)c1 | 2,4,6-Trimethylphenol | -2.941 | 1 | 136.194 | 1 | 1 | 0 | 20.23 | -2.05 |
c1ccccc1 | Benzene | -2.418 | 2 | 78.114 | 0 | 1 | 0 | 0 | -1.64 |
Clc1ccc(I)cc1 | p-Chloroiodobenzene | -4.384 | 1 | 238.455 | 0 | 1 | 0 | 0 | -4.03 |
COc1ccc(NC(=O)N(C)C)cc1Cl | Metoxuron | -2.683 | 1 | 228.679 | 1 | 1 | 2 | 41.57 | -2.564 |
CC(C)N(C(=O)CCl)c1ccccc1 | propachlor | -3.018 | 1 | 211.692 | 0 | 1 | 3 | 20.31 | -2.48 |
C=Cc1ccccc1 | Styrene | -2.85 | 1 | 104.152 | 0 | 1 | 1 | 0 | -2.82 |
COCOC | Dimethoxymethane | 0.092 | 1 | 76.095 | 0 | 0 | 2 | 18.46 | 0.48 |
Cc1ccccc1C | o-Xylene | -3.004 | 1 | 106.168 | 0 | 1 | 0 | 0 | -2.8 |
CCC(C)O | Butan-2-ol | -0.616 | 1 | 74.123 | 1 | 0 | 1 | 20.23 | 0.47 |
Oc1ccc(O)cc1 | 1,4-Benzenediol | -1.59 | 1 | 110.112 | 2 | 1 | 0 | 40.46 | -0.17 |
CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O | estriol | -3.858 | 1 | 288.387 | 3 | 4 | 0 | 60.69 | -4.955 |
C1c2ccccc2c3cc4ccccc4cc13 | Benzo(b)fluorene | -5.189 | 2 | 216.283 | 0 | 4 | 0 | 0 | -8.04 |
O=C1CNC(=O)N1 | hydantoin | 0.603 | 1 | 100.077 | 2 | 1 | 0 | 58.2 | -0.4 |
c1(O)cc(O)ccc1CCCCCC | 4-hexylresorcinol | -3.493 | 1 | 194.274 | 2 | 1 | 5 | 40.46 | -2.59 |
C=CCS(=O)SCC=C | allicin | -2.045 | 1 | 162.279 | 0 | 0 | 5 | 17.07 | -0.83 |
CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2 | Coumaphos | -5.04 | 1 | 362.771 | 0 | 2 | 6 | 57.9 | -5.382 |
Cc1c(C)c2c3ccccc3ccc2c4ccccc14 | 5,6-Dimethylchrysene | -6.265 | 1 | 256.348 | 0 | 4 | 0 | 0 | -7.01 |
CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO | Betamethasone-17-valerate | -5.062 | 1 | 476.585 | 2 | 4 | 6 | 100.9 | -4.71 |
O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 | uric acid | -0.541 | 1 | 168.112 | 4 | 2 | 0 | 114.37 | -3.93 |
Oc1c(Cl)cc(Cl)c(Cl)c1Cl | 2,3,4,6-Tetrachlorophenol | -4.203 | 1 | 231.893 | 1 | 1 | 0 | 20.23 | -3.1 |
Clc1cccc(Cl)c1 | 1,3-Dichlorobenzene | -3.558 | 1 | 147.004 | 0 | 1 | 0 | 0 | -3.04 |
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl | DDT | -6.638 | 1 | 354.491 | 0 | 2 | 2 | 0 | -7.15 |
CC(C)COC=O | Isobutyl formate | -1.095 | 1 | 102.133 | 0 | 0 | 3 | 26.3 | -1.01 |
c1ccccc1SC | thioanisole | -2.87 | 1 | 124.208 | 0 | 1 | 1 | 0 | -2.39 |
CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 | RTI 13 | -4.45 | 1 | 322.29 | 1 | 3 | 1 | 58.12 | -4.207 |
CCCCCC | Hexane | -2.615 | 1 | 86.178 | 0 | 0 | 3 | 0 | -3.84 |
COC(=O)c1cccnc1 | methyl nicotinate | -1.621 | 1 | 137.138 | 0 | 1 | 1 | 39.19 | -0.46 |
NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F | Bendroflumethiazide | -3.741 | 1 | 421.422 | 3 | 3 | 3 | 118.36 | -3.59 |
Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl | 2,3,3',4,4',5-PCB | -7.425 | 1 | 360.882 | 0 | 2 | 1 | 0 | -7.82 |
CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C | Vinclozolin | -4.377 | 1 | 286.114 | 0 | 2 | 2 | 46.61 | -4.925 |
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 | Cyanazine | -2.49 | 1 | 240.698 | 2 | 1 | 4 | 86.52 | -3.15 |
c1ccc2c(c1)c3ccccc3c4ccccc24 | Triphenylene | -5.568 | 2 | 228.294 | 0 | 4 | 0 | 0 | -6.726 |
CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2 | Dienestrol | -4.775 | 1 | 266.34 | 2 | 2 | 3 | 40.46 | -4.95 |
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC | Di(2-ethylhexyl)-phthalate | -7.117 | 1 | 390.564 | 0 | 1 | 14 | 52.6 | -6.96 |
CCc1ccccn1 | 2-Ethyl pyridine | -2.051 | 1 | 107.156 | 0 | 1 | 1 | 12.89 | 0.51 |
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br | Naled | -3.548 | 1 | 380.784 | 0 | 0 | 5 | 44.76 | -2.28 |
c1ccc(cc1)c2ccccc2 | Biphenyl | -4.079 | 2 | 154.212 | 0 | 2 | 1 | 0 | -4.345 |
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl | 2,2',4,4',6,6'-PCB | -7.179 | 1 | 360.882 | 0 | 2 | 1 | 0 | -8.71 |
CN(C)c1nc(nc(n1)N(C)C)N(C)C | Altretamine | -2.492 | 1 | 210.285 | 0 | 1 | 3 | 48.39 | -3.364 |
CC(C)CC(C)(C)O | 2,4-Dimethyl-2-pentanol | -1.647 | 1 | 116.204 | 1 | 0 | 2 | 20.23 | -0.92 |
O=C2NC(=O)C1(CCCCCC1)C(=O)N2 | Cycloheptyl-5-spirobarbituric acid | -1.844 | 1 | 210.233 | 2 | 2 | 0 | 75.27 | -3.168 |
OCC1OC(O)(CO)C(O)C1O | Fructose | 0.471 | 1 | 180.156 | 5 | 1 | 2 | 110.38 | 0.64 |
Cc1cc(C)cc(O)c1 | 3,5-Dimethylphenol | -2.652 | 1 | 122.167 | 1 | 1 | 0 | 20.23 | -1.4 |
ClCC#CCOC(=O)Nc1cccc(Cl)c1 | Barban | -4.16 | 1 | 258.104 | 1 | 1 | 2 | 38.33 | -4.37 |
CC(=O)Nc1ccc(Cl)cc1 | p-Chloroacetanilide | -2.642 | 1 | 169.611 | 1 | 1 | 1 | 29.1 | -2.843 |
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,4,5,5',6-PCB | -7.898 | 1 | 395.327 | 0 | 2 | 1 | 0 | -8.94 |
CCC(C)(C)C | 2,2-Dimethylbutane | -2.584 | 1 | 86.178 | 0 | 0 | 0 | 0 | -3.55 |
CNc1ccccc1 | N-Methylaniline | -2.097 | 1 | 107.156 | 1 | 1 | 1 | 12.03 | -1.28 |
C=CCC=C | 1,4-Pentadiene | -1.758 | 1 | 68.119 | 0 | 0 | 2 | 0 | -2.09 |
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C | Hydrocortisone 21-acetate | -3.692 | 1 | 404.503 | 2 | 4 | 3 | 100.9 | -4.88 |
Cc1cc(cc(N(=O)=O)c1O)N(=O)=O | DNOC | -2.818 | 1 | 198.134 | 1 | 1 | 2 | 106.51 | -1.456 |
OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O | Lorazepam | -3.75 | 1 | 321.163 | 2 | 3 | 1 | 61.69 | -3.604 |
Oc1cccc(Cl)c1 | 3-Chlorophenol | -2.761 | 1 | 128.558 | 1 | 1 | 0 | 20.23 | -0.7 |
Clc1cccc(Br)c1 | m-Chlorobromobenzene | -3.928 | 1 | 191.455 | 0 | 1 | 0 | 0 | -3.21 |
NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl | chlorothiazide | -1.752 | 1 | 295.729 | 2 | 2 | 1 | 118.69 | -3.05 |
O=C1NC(=O)NC(=O)C1(C)CC | 5-Methyl-5-ethylbarbituric acid | -0.911 | 1 | 170.168 | 2 | 1 | 1 | 75.27 | -1.228 |
OCCOc1ccccc1 | 2-Phenoxyethanol | -1.761 | 1 | 138.166 | 1 | 1 | 3 | 29.46 | -0.7 |
C(c1ccccc1)c2ccccc2 | Diphenylmethane | -4.09 | 2 | 168.239 | 0 | 2 | 2 | 0 | -4.08 |
CCCCCC(O)CC | 3-Octanol | -2.033 | 1 | 130.231 | 1 | 0 | 5 | 20.23 | -1.98 |
CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O | Flumetralin | -6.584 | 1 | 421.734 | 0 | 2 | 6 | 89.52 | -6.78 |
CC(C)Nc1nc(Cl)nc(NC(C)C)n1 | Propazine | -3.329 | 1 | 229.715 | 2 | 1 | 4 | 62.73 | -4.43 |
CCCC(C)CO | 2-Methylpentanol | -1.381 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -1.11 |
CCCCC(C)(C)O | 2-Methyl-2-hexanol | -1.663 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -1.08 |
CCc1ccccc1 | Ethylbenzene | -2.988 | 1 | 106.168 | 0 | 1 | 1 | 0 | -2.77 |
O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C | 5-(3-Methyl-2-butenyl)-5-ethylbarbital | -2.126 | 1 | 224.26 | 2 | 1 | 3 | 75.27 | -2.253 |
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | Heptachlor | -5.26 | 1 | 373.321 | 0 | 3 | 0 | 0 | -6.317 |