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 | smiles stringlengths 1 98 |
|---|---|---|---|---|---|---|---|---|---|
Carboxin | -2.927 | 1 | 235.308 | 1 | 2 | 2 | 38.33 | -3.14 | CC1=C(SCCO1)C(=O)Nc2ccccc2 |
Ethoxyzolamide | -3.085 | 1 | 258.324 | 1 | 2 | 3 | 82.28 | -3.81 | CCOc2ccc1nc(sc1c2)S(N)(=O)=O |
Pentachlorophenol | -4.835 | 1 | 266.338 | 1 | 1 | 0 | 20.23 | -4.28 | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl |
Bromochloromethane | -1.519 | 1 | 129.384 | 0 | 0 | 0 | 0 | -0.89 | ClCBr |
metharbital | -1.658 | 1 | 198.222 | 1 | 1 | 2 | 66.48 | -2.23 | CCC1(CC)C(=O)NC(=O)N(C)C1=O |
deoxycorticosterone acetate | -4.472 | 1 | 372.505 | 0 | 4 | 3 | 60.44 | -4.63 | CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C |
benzylurea | -1.509 | 1 | 150.181 | 2 | 1 | 2 | 55.12 | -0.95 | NC(=O)NCc1ccccc1 |
Chlortoluron | -3.048 | 1 | 212.68 | 1 | 1 | 1 | 32.34 | -3.483 | CN(C)C(=O)Nc1ccc(C)c(Cl)c1 |
Linuron | -3.581 | 1 | 249.097 | 1 | 1 | 2 | 41.57 | -3.592 | CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 |
Cycloheptanol | -1.7 | 1 | 114.188 | 1 | 1 | 0 | 20.23 | -0.88 | OC1CCCCCC1 |
Thiamphenicol | -1.936 | 1 | 356.227 | 3 | 1 | 6 | 103.7 | -2.154 | CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl |
thiopental | -2.96 | 1 | 242.344 | 2 | 1 | 4 | 58.2 | -3.36 | CCCC(C)C1(CC)C(=O)NC(=S)NC1=O |
acetazolamide | -0.793 | 1 | 222.251 | 2 | 1 | 2 | 115.04 | -2.36 | CC(=O)Nc1nnc(s1)S(N)(=O)=O |
p-Nitrophenol | -2.318 | 1 | 139.11 | 1 | 1 | 1 | 63.37 | -0.74 | Oc1ccc(cc1)N(=O)=O |
Aldrin | -5.511 | 1 | 364.914 | 0 | 4 | 0 | 0 | -6.307 | ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl |
Tetrahydrofurane | -0.62 | 2 | 72.107 | 0 | 1 | 0 | 9.23 | 0.49 | C1CCOC1 |
o-Nitroaniline | -2.277 | 1 | 138.126 | 1 | 1 | 1 | 69.16 | -1.96 | Nc1ccccc1N(=O)=O |
2,2',3,3'-PCB | -6.079 | 1 | 291.992 | 0 | 2 | 1 | 0 | -7.28 | Clc1cccc(c1Cl)c2cccc(Cl)c2Cl |
phenylbutazone | -4.076 | 1 | 308.381 | 0 | 3 | 5 | 40.62 | -3.81 | CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 |
2,6-Dinitrotoluene | -2.553 | 1 | 182.135 | 0 | 1 | 2 | 86.28 | -3 | Cc1c(cccc1N(=O)=O)N(=O)=O |
Progesterone | -4.17 | 1 | 314.469 | 0 | 4 | 1 | 34.14 | -4.42 | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C |
Chlorazine | -3.663 | 1 | 257.769 | 0 | 1 | 6 | 45.15 | -4.411 | CCN(CC)c1nc(Cl)nc(n1)N(CC)CC |
captafol | -4.365 | 1 | 349.066 | 0 | 2 | 3 | 37.38 | -5.4 | ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O |
1,2,4-tribromobenzene | -5.144 | 1 | 314.802 | 0 | 1 | 0 | 0 | -4.5 | c1(Br)c(Br)cc(Br)cc1 |
Oxazepam | -3.517 | 1 | 286.718 | 2 | 3 | 1 | 61.69 | -3.952 | OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O |
Secobarbital | -2.415 | 1 | 238.287 | 2 | 1 | 5 | 75.27 | -2.356 | O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C |
Carvacrol | -3.224 | 1 | 150.221 | 1 | 1 | 1 | 20.23 | -2.08 | c1(O)c(C)ccc(C(C)C)c1 |
rhodanine | -0.396 | 1 | 133.197 | 1 | 1 | 0 | 29.1 | -1.77 | C1SC(=S)NC1(=O) |
Morin | -2.731 | 1 | 302.238 | 5 | 3 | 1 | 131.36 | -3.083 | Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O |
Kepone | -5.112 | 1 | 490.639 | 0 | 6 | 0 | 17.07 | -5.259 | ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl |
Disulfiram | -3.862 | 1 | 296.552 | 0 | 0 | 4 | 6.48 | -4.86 | CCN(CC)C(=S)SSC(=S)N(CC)CC |
Cyclohexane | -2.477 | 2 | 84.162 | 0 | 1 | 0 | 0 | -3.1 | C1CCCCC1 |
Dienochlor | -7.848 | 1 | 474.64 | 0 | 2 | 1 | 0 | -7.278 | ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl |
chlordimeform | -3.164 | 1 | 196.681 | 0 | 1 | 2 | 15.6 | -2.86 | CN(C)C=Nc1ccc(Cl)cc1C |
Equilenin | -3.927 | 1 | 266.34 | 1 | 4 | 0 | 37.3 | -5.24 | CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O |
1-Octanol | -2.105 | 1 | 130.231 | 1 | 0 | 6 | 20.23 | -2.39 | CCCCCCCCO |
Diethyl sulfide | -1.598 | 1 | 90.191 | 0 | 0 | 2 | 0 | -1.34 | CCSCC |
1,2-Dichloroethane | -1.374 | 1 | 98.96 | 0 | 0 | 1 | 0 | -1.06 | ClCCCl |
2-Chloro-2-methylbutane | -2.278 | 1 | 106.596 | 0 | 0 | 1 | 0 | -2.51 | CCC(C)(C)Cl |
1-Chloro-2-bromoethane | -1.738 | 1 | 143.411 | 0 | 0 | 1 | 0 | -1.32 | ClCCBr |
p-Nitroaniline | -1.936 | 1 | 138.126 | 1 | 1 | 1 | 69.16 | -2.37 | Nc1ccc(cc1)N(=O)=O |
Lactose | 1.071 | 1 | 342.297 | 8 | 2 | 4 | 189.53 | -0.244 | OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O |
RTI 2 | -3.125 | 1 | 268.32 | 0 | 3 | 2 | 49.33 | -2.86 | CCN2c1ncccc1N(CC)C(=O)c3cccnc23 |
Chlorobenzene | -2.975 | 1 | 112.559 | 0 | 1 | 0 | 0 | -2.38 | Clc1ccccc1 |
1-Nonene | -3.427 | 1 | 126.243 | 0 | 0 | 6 | 0 | -5.05 | CCCCCCCC=C |
p-Bromoiodobenzene | -4.754 | 1 | 282.906 | 0 | 1 | 0 | 0 | -4.56 | Brc1ccc(I)cc1 |
3-Methyl-3-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.36 | CCC(C)(O)CC |
Pentylbenzene | -3.899 | 1 | 148.249 | 0 | 1 | 4 | 0 | -4.64 | CCCCCc1ccccc1 |
allantoin | 0.652 | 1 | 158.117 | 4 | 1 | 1 | 113.32 | -1.6 | NC(=O)NC1NC(=O)NC1=O |
Glafenine | -5.052 | 1 | 372.808 | 3 | 3 | 6 | 91.68 | -4.571 | OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 |
DDD | -6.008 | 1 | 320.046 | 0 | 2 | 3 | 0 | -7.2 | ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 |
testosterone acetate | -4.449 | 1 | 330.468 | 0 | 4 | 1 | 43.37 | -5.184 | CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C |
1-Chloronapthalene | -4.063 | 1 | 162.619 | 0 | 2 | 0 | 0 | -3.93 | Clc1cccc2ccccc12 |
RTI 19 | -4.007 | 1 | 252.317 | 0 | 3 | 1 | 23.55 | -4.749 | CCN2c1ccccc1N(C)C(=O)c3ccccc23 |
2-Hexanol | -1.324 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -0.89 | CCCCC(C)O |
Propylcyclopentane | -3.16 | 1 | 112.216 | 0 | 1 | 2 | 0 | -4.74 | CCCC1CCCC1 |
Etomidate | -3.359 | 1 | 244.294 | 0 | 2 | 4 | 44.12 | -4.735 | CCOC(=O)c1cncn1C(C)c2ccccc2 |
3,4-Dichlorophenol | -3.352 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.25 | Oc1ccc(Cl)c(Cl)c1 |
Cypermethrin | -6.775 | 1 | 416.304 | 0 | 3 | 6 | 59.32 | -8.017 | CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 |
Benzoxazole | -2.214 | 2 | 119.123 | 0 | 2 | 0 | 26.03 | -1.16 | c2ccc1ocnc1c2 |
1-Pentanol | -1.042 | 1 | 88.15 | 1 | 0 | 3 | 20.23 | -0.6 | CCCCCO |
N,N-Diethylaniline | -3.16 | 1 | 149.237 | 0 | 1 | 3 | 3.24 | -3.03 | CCN(CC)c1ccccc1 |
1,3-Difluorobenzene | -2.636 | 1 | 114.094 | 0 | 1 | 0 | 0 | -2 | Fc1cccc(F)c1 |
3-chloropropionitrile | -0.522 | 1 | 89.525 | 0 | 0 | 1 | 23.79 | -0.29 | ClCCC#N |
t-Pentylbenzene | -3.867 | 1 | 148.249 | 0 | 1 | 1 | 0 | -4.15 | CC(C)(C)Cc1ccccc1 |
5-Ethyl-5-phenylbarbital | -2.272 | 1 | 232.239 | 2 | 2 | 2 | 75.27 | -2.322 | O=C1NC(=O)NC(=O)C1(CC)c1ccccc1 |
o-Chloroiodobenzene | -4.384 | 1 | 238.455 | 0 | 1 | 0 | 0 | -3.54 | Clc1ccccc1I |
Benzotriazole | -2.21 | 2 | 119.127 | 1 | 2 | 0 | 41.57 | -0.78 | c2ccc1[nH]nnc1c2 |
Carbofuran | -3.05 | 1 | 221.256 | 1 | 2 | 1 | 47.56 | -2.8 | CNC(=O)Oc1cccc2CC(C)(C)Oc12 |
2,6-Dimethylphenol | -2.589 | 1 | 122.167 | 1 | 1 | 0 | 20.23 | -1.29 | Cc1cccc(C)c1O |
3-Methyl-2-butanol | -0.954 | 1 | 88.15 | 1 | 0 | 1 | 20.23 | -0.18 | CC(C)C(C)O |
benzhydrol | -3.033 | 1 | 184.238 | 1 | 2 | 2 | 20.23 | -2.55 | c1ccccc1C(O)c2ccccc2 |
Methyl decanoate | -3.316 | 1 | 186.295 | 0 | 0 | 8 | 26.3 | -4.69 | CCCCCCCCCC(=O)OC |
Dicapthon | -4.188 | 1 | 297.656 | 0 | 1 | 5 | 70.83 | -4.31 | COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O |
1-Bromo-2-methylpropane | -2.288 | 1 | 137.02 | 0 | 0 | 1 | 0 | -2.43 | CC(C)CBr |
Iodoethane | -2.066 | 1 | 155.966 | 0 | 0 | 0 | 0 | -1.6 | CCI |
Pirimicarb | -2.34 | 1 | 238.291 | 0 | 1 | 2 | 58.56 | -1.95 | CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C |
1-Bromohexane | -3.012 | 1 | 165.074 | 0 | 0 | 4 | 0 | -3.81 | CCCCCCBr |
2-Methylpentane | -2.6 | 1 | 86.178 | 0 | 0 | 2 | 0 | -3.74 | CCCC(C)C |
Tetrafluthrin | -6.339 | 1 | 418.736 | 0 | 2 | 4 | 26.3 | -7.321 | Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F |
Metolachlor | -3.431 | 1 | 283.799 | 0 | 1 | 6 | 29.54 | -2.73 | CCc1cccc(C)c1N(C(C)COC)C(=O)CCl |
nifuroxime | -1.843 | 1 | 156.097 | 1 | 1 | 2 | 88.87 | -2.19 | ON=Cc1ccc(o1)N(=O)=O |
Fluvalinate | -8.057 | 1 | 502.92 | 1 | 3 | 8 | 71.35 | -8.003 | CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 |
Amitrole | -0.674 | 1 | 84.082 | 2 | 1 | 0 | 67.59 | 0.522 | Nc1nc[nH]n1 |
Tribromomethane | -2.904 | 1 | 252.731 | 0 | 0 | 0 | 0 | -1.91 | BrC(Br)Br |
Trichlorfon | -1.866 | 1 | 257.437 | 1 | 0 | 3 | 55.76 | -0.22 | COP(=O)(OC)C(O)C(Cl)(Cl)Cl |
Phosalone | -5.024 | 1 | 367.816 | 0 | 2 | 7 | 53.6 | -5.233 | CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12 |
Phenylmethanol | -1.699 | 1 | 108.14 | 1 | 1 | 1 | 20.23 | -0.4 | OCc1ccccc1 |
Coumatetralyl | -5.194 | 1 | 292.334 | 1 | 4 | 1 | 50.44 | -2.84 | O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 |
4-Bromophenol | -3.132 | 1 | 173.009 | 1 | 1 | 0 | 20.23 | -1.09 | Oc1ccc(Br)cc1 |
2-Bromopropane | -1.949 | 1 | 122.993 | 0 | 0 | 0 | 0 | -1.59 | CC(C)Br |
2,2,4-Trimethylpentane | -3.276 | 1 | 114.232 | 0 | 0 | 1 | 0 | -4.74 | CC(C)CC(C)(C)C |
1,3,5-Trinitrobenzene | -2.324 | 1 | 213.105 | 0 | 1 | 3 | 129.42 | -2.89 | O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O |
Nimetazepam | -3.557 | 1 | 295.298 | 0 | 3 | 2 | 75.81 | -3.796 | CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O |
Propane | -1.553 | 1 | 44.097 | 0 | 0 | 0 | 0 | -1.94 | CCC |
Minoxidil | -1.809 | 1 | 209.253 | 2 | 2 | 1 | 95.11 | -1.989 | Nc1cc(nc(N)n1=O)N2CCCCC2 |
1-aminoacridine | -3.542 | 1 | 194.237 | 1 | 3 | 0 | 38.91 | -4.22 | Nc2cccc3nc1ccccc1cc23 |
Benzo(k)fluoranthene | -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8.49 | c1ccc2cc3c4cccc5cccc(c3cc2c1)c45 |
Dicofol | -6.268 | 1 | 370.49 | 1 | 2 | 2 | 20.23 | -5.666 | OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl |
Acenapthene | -3.792 | 2 | 154.212 | 0 | 3 | 0 | 0 | -4.63 | C1Cc2cccc3cccc1c23 |
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