smiles stringlengths 1 98 | Compound ID stringlengths 3 49 | ESOL predicted log solubility in mols per litre float64 -9.7 0.83 | Minimum Degree int64 0 2 | Molecular Weight float64 16 781 | Number of H-Bond Donors int64 0 6 | Number of Rings int64 0 8 | Number of Rotatable Bonds int64 0 23 | Polar Surface Area float64 0 203 | measured log solubility in mols per litre float64 -11.6 1.58 |
|---|---|---|---|---|---|---|---|---|---|
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 |
Cc1ccccc1C | o-Xylene | -3.004 | 1 | 106.168 | 0 | 1 | 0 | 0 | -2.8 |
Oc1ccc(O)cc1 | 1,4-Benzenediol | -1.59 | 1 | 110.112 | 2 | 1 | 0 | 40.46 | -0.17 |
c1(O)cc(O)ccc1CCCCCC | 4-hexylresorcinol | -3.493 | 1 | 194.274 | 2 | 1 | 5 | 40.46 | -2.59 |
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 |
c1ccccc1SC | thioanisole | -2.87 | 1 | 124.208 | 0 | 1 | 1 | 0 | -2.39 |
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 |
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 |
CNc1ccccc1 | N-Methylaniline | -2.097 | 1 | 107.156 | 1 | 1 | 1 | 12.03 | -1.28 |
Cc1cc(cc(N(=O)=O)c1O)N(=O)=O | DNOC | -2.818 | 1 | 198.134 | 1 | 1 | 2 | 106.51 | -1.456 |
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 |
OCCOc1ccccc1 | 2-Phenoxyethanol | -1.761 | 1 | 138.166 | 1 | 1 | 3 | 29.46 | -0.7 |
CCc1ccccc1 | Ethylbenzene | -2.988 | 1 | 106.168 | 0 | 1 | 1 | 0 | -2.77 |
CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1 | Buturon | -3.199 | 1 | 236.702 | 1 | 1 | 2 | 32.34 | -3.9 |
COc1ccc(C=O)cc1 | p-Methoxybenzaldehyde | -2.252 | 1 | 136.15 | 0 | 1 | 2 | 26.3 | -1.49 |
CC(=O)Nc1ccc(cc1)N(=O)=O | 4-Nitroacetanilide | -2.219 | 1 | 180.163 | 1 | 1 | 2 | 72.24 | -2.692 |
CC(=O)Nc1ccc(O)cc1 | p-Hydroxyacetanilide | -1.495 | 1 | 151.165 | 2 | 1 | 1 | 49.33 | -1.03 |
CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC | stadacaine | -5.128 | 1 | 293.407 | 0 | 1 | 9 | 38.77 | -3.84 |
Cc1c(C)c(C)c(C)c(C)c1C | Hexamethylbenzene | -4.361 | 1 | 162.276 | 0 | 1 | 0 | 0 | -5.23 |
CC(C)c1ccc(C)cc1O | Thymol | -3.129 | 1 | 150.221 | 1 | 1 | 1 | 20.23 | -2.22 |
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O | Parathion | -3.949 | 1 | 291.265 | 0 | 1 | 7 | 70.83 | -4.66 |
CC(C)OC(=O)Nc1cccc(Cl)c1 | Chloropham | -3.544 | 1 | 213.664 | 1 | 1 | 2 | 38.33 | -3.38 |
CC(O)c1ccccc1 | 1-Phenylethanol | -1.919 | 1 | 122.167 | 1 | 1 | 1 | 20.23 | -0.92 |
c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1 | diisooctyl phthalate | -7.117 | 1 | 390.564 | 0 | 1 | 14 | 52.6 | -6.637 |
Cc1cc(C)cc(C)c1 | 1,3,5-Trimethylbenzene | -3.375 | 1 | 120.195 | 0 | 1 | 0 | 0 | -3.4 |
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC | dioctyl phthalate | -7.148 | 1 | 390.564 | 0 | 1 | 16 | 52.6 | -5.115 |
O=N(=O)c1ccccc1N(=O)=O | 1,2-Dinitrobenzene | -2.281 | 1 | 168.108 | 0 | 1 | 2 | 86.28 | -3.1 |
Fc1ccc(F)cc1 | 1,4-Difluorobenzene | -2.636 | 1 | 114.094 | 0 | 1 | 0 | 0 | -1.97 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O | Trifluralin | -5.205 | 1 | 335.282 | 0 | 1 | 7 | 89.52 | -5.68 |
c1c(NC(=O)OC(C)C(=O)NCC)cccc1 | Carbetamide | -2.29 | 1 | 236.271 | 2 | 1 | 4 | 67.43 | -1.83 |
Cc1ccc(cc1)N(=O)=O | p-Nitrotoluene | -2.64 | 1 | 137.138 | 0 | 1 | 1 | 43.14 | -2.49 |
Cc1ccc(O)cc1 | p-Cresol | -2.313 | 1 | 108.14 | 1 | 1 | 0 | 20.23 | -0.73 |
CN(C)c1ccccc1 | N,N-Dimethylaniline | -2.542 | 1 | 121.183 | 0 | 1 | 1 | 3.24 | -1.92 |
CNC(=O)Oc1ccccc1C(C)C | Isoprocarb | -2.734 | 1 | 193.246 | 1 | 1 | 2 | 38.33 | -2.863 |
COc1ccccc1Cl | 2-Chloroanisole | -2.912 | 1 | 142.585 | 0 | 1 | 1 | 9.23 | -2.46 |
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl | Bromophos | -5.604 | 1 | 366 | 0 | 1 | 4 | 27.69 | -6.09 |
CC(C)c1ccc(C)cc1 | 4-Isopropyltoluene | -3.617 | 1 | 134.222 | 0 | 1 | 1 | 0 | -3.77 |
Oc1c(Cl)cccc1Cl | 2,6-Dichlorophenol | -3.012 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.79 |
OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O | Chloramphenicol | -2.613 | 1 | 323.132 | 3 | 1 | 6 | 112.7 | -2.111 |
Brc1ccccc1Br | 1,2-Dibromobenzene | -4.172 | 1 | 235.906 | 0 | 1 | 0 | 0 | -3.5 |
Oc1c(Cl)cc(Cl)cc1Cl | 2,4,6-Trichlorophenol | -3.648 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.34 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O | oryzalin | -3.784 | 1 | 346.365 | 1 | 1 | 8 | 149.68 | -5.16 |
Cc1ccc(O)cc1C | 3,4-Dimethylphenol | -2.621 | 1 | 122.167 | 1 | 1 | 0 | 20.23 | -1.38 |
Sc1ccccc1 | Thiophenol | -2.758 | 1 | 110.181 | 1 | 1 | 0 | 0 | -2.12 |
CNC(=O)Oc1cc(C)cc(C)c1 | XMC | -2.688 | 1 | 179.219 | 1 | 1 | 1 | 38.33 | -2.581 |
NC(=O)c1ccccc1 | Benzamide | -1.501 | 1 | 121.139 | 1 | 1 | 1 | 43.09 | -0.96 |
Clc1ccccc1Br | o-Chlorobromobenzene | -3.84 | 1 | 191.455 | 0 | 1 | 0 | 0 | -3.19 |
Oc1cc(Cl)cc(Cl)c1 | 3,5-Dichlorophenol | -3.428 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.34 |
Cc1ccccc1 | Toluene | -2.713 | 1 | 92.141 | 0 | 1 | 0 | 0 | -2.21 |
Oc1cc(Cl)c(Cl)c(Cl)c1Cl | 2,3,4,5-Tetrachlorophenol | -4.335 | 1 | 231.893 | 1 | 1 | 0 | 20.23 | -3.15 |
COc1ccccc1O | o-Methoxyphenol | -1.941 | 1 | 124.139 | 1 | 1 | 1 | 29.46 | -1.96 |
CCOC(=O)c1ccccc1C(=O)OCC | Diethyl phthalate | -3.016 | 1 | 222.24 | 0 | 1 | 4 | 52.6 | -2.35 |
CC(C)Cc1ccccc1 | Isobutylbenzene | -3.57 | 1 | 134.222 | 0 | 1 | 2 | 0 | -4.12 |
Oc1c(Cl)c(Cl)cc(Cl)c1Cl | 2,3,5,6-Tetrachlorophenol | -4.203 | 1 | 231.893 | 1 | 1 | 0 | 20.23 | -3.37 |
CCCc1ccccc1 | Propylbenzene | -3.281 | 1 | 120.195 | 0 | 1 | 2 | 0 | -3.37 |
Cc1cc(C)c(C)cc1C | 1,2,4,5-Tetramethylbenzene | -3.664 | 1 | 134.222 | 0 | 1 | 0 | 0 | -4.59 |
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C | Mefluidide | -3.165 | 1 | 310.297 | 2 | 1 | 3 | 75.27 | -3.24 |
c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1 | butacarb | -4.642 | 1 | 263.381 | 1 | 1 | 1 | 38.33 | -4.24 |
CCCCc1ccccc1 | Butylbenzene | -3.585 | 1 | 134.222 | 0 | 1 | 3 | 0 | -4.06 |
N#Cc1ccccc1C#N | Phthalonitrile | -1.717 | 1 | 128.134 | 0 | 1 | 0 | 47.58 | -2.38 |
Cc1cccc(c1)N(=O)=O | m-Nitrotoluene | -2.64 | 1 | 137.138 | 0 | 1 | 1 | 43.14 | -2.44 |
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl | Stirofos | -4.32 | 1 | 365.964 | 0 | 1 | 5 | 44.76 | -4.522 |
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl | 2,2,4,6,6'-PCB | -6.545 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.32 |
Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl | 2,2',3,4,6-PCB | -6.627 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.43 |
c1c(Cl)cccc1c2ccccc2 | 3-Chlorobiphenyl | -4.685 | 1 | 188.657 | 0 | 2 | 1 | 0 | -4.88 |
Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl | 2,2',3,3',5,6-PCB | -7.185 | 1 | 360.882 | 0 | 2 | 1 | 0 | -8.6 |
Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl | 2,2',3,3',5,5',6,6'-PCB | -8.304 | 1 | 429.772 | 0 | 2 | 1 | 0 | -9.15 |
Clc1ccccc1c2ccccc2Cl | 2,2'-PCB | -4.984 | 1 | 223.102 | 0 | 2 | 1 | 0 | -5.27 |
Clc1cccc(c1)c2cc(Cl)ccc2Cl | 2,3',5-PCB | -5.762 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.01 |
Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2 | 2,3',4',5-PCB | -6.312 | 1 | 291.992 | 0 | 2 | 1 | 0 | -7.25 |
Clc1ccccc1c2ccccc2 | 2-Chlorobiphenyl | -4.528 | 1 | 188.657 | 0 | 2 | 1 | 0 | -4.54 |
Clc1ccc(cc1)c2ccccc2Cl | 2,4'-PCB | -5.142 | 1 | 223.102 | 0 | 2 | 1 | 0 | -5.28 |
Clc1ccc(cc1)c2ccc(Cl)cc2 | 4,4'-PCB | -5.299 | 1 | 223.102 | 0 | 2 | 1 | 0 | -6.56 |
Cc1ccc(cc1)c2ccccc2 | 4-Methylbiphenyl | -4.424 | 1 | 168.239 | 0 | 2 | 1 | 0 | -4.62 |
Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,3',4,4',5,5'-PCB | -8.468 | 1 | 429.772 | 0 | 2 | 1 | 0 | -9.16 |
Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl | 2,2',3,4,5-PCB | -6.709 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.21 |
Clc1ccc(cc1)c2cccc(Cl)c2Cl | 2',3,4-PCB | -5.686 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.29 |
Clc1ccc(cc1Cl)c2ccccc2 | 3,4-PCB | -5.223 | 1 | 223.102 | 0 | 2 | 1 | 0 | -6.39 |
Clc1cccc(c1Cl)c2cccc(Cl)c2Cl | 2,2',3,3'-PCB | -6.079 | 1 | 291.992 | 0 | 2 | 1 | 0 | -7.28 |
Oc1ccc(cc1)c2ccccc2 | p-Phenylphenol | -3.701 | 1 | 170.211 | 1 | 2 | 1 | 20.23 | -3.48 |
Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl | 2,2',4,5'-PCB | -6.23 | 1 | 291.992 | 0 | 2 | 1 | 0 | -6.57 |
Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl | 2,3',4,4'-PCB | -6.709 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.8 |
Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl | 2,2',3,3',4,4'-PCB | -7.192 | 1 | 360.882 | 0 | 2 | 1 | 0 | -8.01 |
Nc1ccc(cc1)c2ccc(N)cc2 | p-benzidine | -2.613 | 1 | 184.242 | 2 | 2 | 1 | 52.04 | -2.7 |
Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl | 2,3,4,5,6-PCB | -6.785 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.92 |
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,3',4,4',5,5',6,6'-PCB | -9.589 | 1 | 498.662 | 0 | 2 | 1 | 0 | -11.6 |
Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,4,4',5',6-PCB | -7.898 | 1 | 395.327 | 0 | 2 | 1 | 0 | -7.92 |
Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,4,5,5'-PCB | -7.343 | 1 | 360.882 | 0 | 2 | 1 | 0 | -7.68 |
Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl | 2,2',3,5'-PCB | -6.155 | 1 | 291.992 | 0 | 2 | 1 | 0 | -6.47 |
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 |
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 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.