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
|
|---|---|---|---|---|---|---|---|---|---|
CCN2c1ccccc1N(C)C(=O)c3cccnc23 | RTI 5 | -3.471 | 1 | 253.305 | 0 | 3 | 1 | 36.44 | -3.324 |
CC(Cl)Cl | 1,1-Dichloroethane | -1.576 | 1 | 98.96 | 0 | 0 | 0 | 0 | -1.29 |
Nc1ccc(cc1)S(N)(=O)=O | Sulfanilamide | -0.954 | 1 | 172.209 | 2 | 1 | 1 | 86.18 | -1.34 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O | Isopropalin | -5.306 | 1 | 309.366 | 0 | 1 | 8 | 89.52 | -6.49 |
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl | Lindane | -4.009 | 1 | 290.832 | 0 | 1 | 0 | 0 | -4.64 |
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | Isofenphos | -4.538 | 1 | 345.401 | 1 | 1 | 8 | 56.79 | -4.194 |
Clc1cccc(Cl)c1Cl | 1,2,3-Trichlorobenzene | -4.008 | 1 | 181.449 | 0 | 1 | 0 | 0 | -4 |
ClC(Cl)(Cl)Cl | Tetrachloromethane | -2.607 | 1 | 153.823 | 0 | 0 | 0 | 0 | -2.31 |
O=N(=O)c1cc(Cl)c(Cl)cc1 | 3,4-Dichloronitrobenzene | -3.448 | 1 | 192.001 | 0 | 1 | 1 | 43.14 | -3.2 |
OC1CCCCCCC1 | Cyclooctanol | -2.14 | 1 | 128.215 | 1 | 1 | 0 | 20.23 | -1.29 |
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C | 17a-Methyltestosterone | -4.073 | 1 | 302.458 | 1 | 4 | 0 | 37.3 | -3.999 |
CCOc1ccc(NC(N)=O)cc1 | Dulcin | -2.167 | 1 | 180.207 | 2 | 1 | 3 | 64.35 | -2.17 |
C/C1CCC(\C)CC1 | trans-1,4-Dimethylcyclohexane | -3.305 | 1 | 112.216 | 0 | 1 | 0 | 0 | -4.47 |
c1cnc2c(c1)ccc3ncccc23 | 1,7-phenantroline | -2.994 | 2 | 180.21 | 0 | 3 | 0 | 25.78 | -2.68 |
COC(C)(C)C | Methyl t-butyl ether | -0.984 | 1 | 88.15 | 0 | 0 | 0 | 9.23 | -0.24 |
COc1ccc(C=CC)cc1 | Anethole | -3.254 | 1 | 148.205 | 0 | 1 | 2 | 9.23 | -3.13 |
CCCCCCCCCCCCCCCCO | 1-Hexadecanol | -4.94 | 1 | 242.447 | 1 | 0 | 14 | 20.23 | -7 |
O=c1cc[nH]c(=O)[nH]1 | uracil | -0.441 | 1 | 112.088 | 2 | 1 | 0 | 65.72 | -1.488 |
Nc1ncnc2nc[nH]c12 | adenine | -1.255 | 1 | 135.13 | 2 | 2 | 0 | 80.48 | -2.12 |
Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl | 2,2',3,4,5-PCB | -6.709 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.21 |
COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 | Ancymidol | -2.181 | 1 | 256.305 | 1 | 3 | 4 | 55.24 | -2.596 |
c1ccc2c(c1)c3cccc4c3c2cc5ccccc54 | Benzo(b)fluoranthene | -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8.23 |
O=C(Nc1ccccc1)Nc2ccccc2 | Carbanilide | -3.611 | 1 | 212.252 | 2 | 2 | 2 | 41.13 | -3.15 |
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 | phenobarbital | -2.272 | 1 | 232.239 | 2 | 2 | 2 | 75.27 | -2.322 |
Clc1ccc(cc1)c2cccc(Cl)c2Cl | 2',3,4-PCB | -5.686 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.29 |
CC(C)c1ccc(NC(=O)N(C)C)cc1 | Isoproturon | -2.867 | 1 | 206.289 | 1 | 1 | 2 | 32.34 | -3.536 |
CCN(CC)C(=O)CSc1ccc(Cl)nn1 | Azintamide | -2.231 | 1 | 259.762 | 0 | 1 | 5 | 46.09 | -1.716 |
CCC(C)(C)CO | 2,2-Dimethyl-1-butanol | -1.365 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -1.04 |
CCCOC(=O)CCC | Ethyl pentanoate | -1.899 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -1.75 |
Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O | 2,4,6-Trinitrotoluene | -2.606 | 1 | 227.132 | 0 | 1 | 3 | 129.42 | -3.22 |
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 | Bensulide | -4.99 | 1 | 397.524 | 1 | 1 | 10 | 64.63 | -4.2 |
C1CCCCCC1 | Cycloheptane | -2.916 | 2 | 98.189 | 0 | 1 | 0 | 0 | -3.51 |
CCCOC=O | Propyl formate | -0.757 | 1 | 88.106 | 0 | 0 | 3 | 26.3 | -0.49 |
CC(C)c1ccccc1C | 2-Isopropyltoluene | -3.585 | 1 | 134.222 | 0 | 1 | 1 | 0 | -3.76 |
Nc1cccc(Cl)c1 | m-Chloroaniline | -2.392 | 1 | 127.574 | 1 | 1 | 0 | 26.02 | -1.37 |
CC(C)CC(C)C | 2,4-Dimethylpentane | -2.938 | 1 | 100.205 | 0 | 0 | 2 | 0 | -4.26 |
o1c2ccccc2c3ccccc13 | Dibenzofurane | -4.201 | 2 | 168.195 | 0 | 3 | 0 | 13.14 | -4.6 |
CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C | ethofumesate | -3.184 | 1 | 286.349 | 0 | 2 | 4 | 61.83 | -3.42 |
CN(C)C(=O)Nc1cccc(c1)C(F)(F)F | Fluometuron | -3.065 | 1 | 232.205 | 1 | 1 | 1 | 32.34 | -3.43 |
c3ccc2nc1ccccc1cc2c3 | Acridine | -3.846 | 2 | 179.222 | 0 | 3 | 0 | 12.89 | -3.67 |
CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO | Cortisone | -2.893 | 1 | 360.45 | 2 | 4 | 2 | 91.67 | -3.11 |
OCC1OC(O)C(O)C(O)C1O | glucose | 0.501 | 1 | 180.156 | 5 | 1 | 1 | 110.38 | 0.74 |
Cc1cccc(O)c1 | 3-Methylphenol | -2.313 | 1 | 108.14 | 1 | 1 | 0 | 20.23 | -0.68 |
CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O | Indapamide | -4.345 | 1 | 365.842 | 2 | 3 | 3 | 92.5 | -3.586 |
CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 | Lovastatin | -4.731 | 1 | 404.547 | 1 | 3 | 6 | 72.83 | -6.005 |
O=N(=O)c1ccc(cc1)N(=O)=O | 1,4-Dinitrobenzene | -2.281 | 1 | 168.108 | 0 | 1 | 2 | 86.28 | -3.39 |
CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3 | Reposal | -2.781 | 1 | 262.309 | 2 | 3 | 2 | 75.27 | -2.696 |
CCCCCCCCCC(=O)OCC | Ethyl decanoate | -3.671 | 1 | 200.322 | 0 | 0 | 9 | 26.3 | -4.1 |
CN(C)C(=O)Nc1ccccc1 | Fenuron | -1.847 | 1 | 164.208 | 1 | 1 | 1 | 32.34 | -1.6 |
CCCOCC | Ethyl propyl ether | -1.072 | 1 | 88.15 | 0 | 0 | 3 | 9.23 | -0.66 |
CC(C)O | 2-Propanol | -0.261 | 1 | 60.096 | 1 | 0 | 0 | 20.23 | 0.43 |
Cc1ccc2ccccc2c1 | 2-Methylnapthalene | -3.802 | 1 | 142.201 | 0 | 2 | 0 | 0 | -3.77 |
ClC(Br)Br | Chlorodibromethane | -2.54 | 1 | 208.28 | 0 | 0 | 0 | 0 | -1.9 |
CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 | Hexestrol | -4.854 | 1 | 270.372 | 2 | 2 | 5 | 40.46 | -4.43 |
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC | Malathion | -3.391 | 1 | 330.364 | 0 | 0 | 9 | 71.06 | -3.37 |
ClCc1ccccc1 | Benzylchloride | -2.887 | 1 | 126.586 | 0 | 1 | 1 | 0 | -2.39 |
C/C=C/C=O | t-Crotonaldehyde | -0.604 | 1 | 70.091 | 0 | 0 | 1 | 17.07 | 0.32 |
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1 | Chlorbromuron | -3.938 | 1 | 293.548 | 1 | 1 | 2 | 41.57 | -3.924 |
Cc1c2ccccc2c(C)c3ccccc13 | 9,10-Dimethylanthracene | -5.228 | 1 | 206.288 | 0 | 3 | 0 | 0 | -6.57 |
CCCCCC(=O)OC | Methyl hexanoate | -1.899 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -1.87 |
CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C | Dimefuron | -3.831 | 1 | 338.795 | 1 | 2 | 2 | 80.37 | -4.328 |
CC(=O)Nc1ccc(F)cc1 | p-Fluoroacetanilide | -2.181 | 1 | 153.156 | 1 | 1 | 1 | 29.1 | -1.78 |
CCc1cccc(CC)c1N(COC)C(=O)CCl | alachlor | -3.319 | 1 | 269.772 | 0 | 1 | 6 | 29.54 | -3.26 |
C1CCC=CC1 | Cyclohexene | -2.16 | 2 | 82.146 | 0 | 1 | 0 | 0 | -2.59 |
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO | Hydrocortisone | -3.159 | 1 | 362.466 | 3 | 4 | 2 | 94.83 | -3.09 |
c1cncnc1 | Pyrimidine | -0.884 | 2 | 80.09 | 0 | 1 | 0 | 25.78 | 1.1 |
Clc1ccc(cc1)N(=O)=O | p-Chloronitrobenzene | -2.901 | 1 | 157.556 | 0 | 1 | 1 | 43.14 | -2.92 |
CCC(=O)OC | Methyl propionate | -0.836 | 1 | 88.106 | 0 | 0 | 1 | 26.3 | -0.14 |
Clc1ccccc1N(=O)=O | o-Chloronitrobenzene | -2.775 | 1 | 157.556 | 0 | 1 | 1 | 43.14 | -2.55 |
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | Neburon | -4.157 | 1 | 275.179 | 1 | 1 | 4 | 32.34 | -4.77 |
CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C | Buthidazole | -2.398 | 1 | 256.331 | 1 | 2 | 1 | 69.56 | -1.877 |
O=N(=O)c1ccccc1 | Nitrobenzene | -2.288 | 1 | 123.111 | 0 | 1 | 1 | 43.14 | -1.8 |
Ic1ccccc1 | Iodobenzene | -3.8 | 1 | 204.01 | 0 | 1 | 0 | 0 | -3.01 |
CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O | Metolazone | -3.777 | 1 | 365.842 | 2 | 3 | 2 | 92.5 | -3.78 |
COc1ccccc1OCC(O)COC(N)=O | Methocarbamol | -1.428 | 1 | 241.243 | 2 | 1 | 6 | 91.01 | -0.985 |
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC | butachlor | -4.347 | 1 | 311.853 | 0 | 1 | 9 | 29.54 | -4.19 |
Oc1cccc(Cl)c1Cl | 2,3-Dichlorophenol | -3.144 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.3 |
CCCC(=O)OC | Propyl butyrate | -1.191 | 1 | 102.133 | 0 | 0 | 2 | 26.3 | -1.92 |
CCC(=O)Nc1ccc(Cl)c(Cl)c1 | Propanil | -3.644 | 1 | 218.083 | 1 | 1 | 2 | 29.1 | -3 |
Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3 | Triamterene | -3.051 | 1 | 253.269 | 3 | 3 | 1 | 129.62 | -2.404 |
CCCCCC(=O)OCC | Ethyl hexanoate | -2.254 | 1 | 144.214 | 0 | 0 | 5 | 26.3 | -2.35 |
OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl | chloralose | -1.887 | 1 | 309.529 | 3 | 2 | 2 | 88.38 | -1.84 |
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C | Amitraz | -5.533 | 1 | 293.414 | 0 | 2 | 4 | 27.96 | -5.47 |
COc1nc(NC(C)C)nc(NC(C)C)n1 | Prometon | -3.448 | 1 | 225.296 | 2 | 1 | 5 | 71.96 | -2.478 |
CCCCCCC=C | 1-Octene | -3.073 | 1 | 112.216 | 0 | 0 | 5 | 0 | -4.44 |
Cc1ccc(N)cc1 | p-Methylaniline | -1.954 | 1 | 107.156 | 1 | 1 | 0 | 26.02 | -1.21 |
Nc1nccs1 | aminothiazole | -1.226 | 1 | 100.146 | 1 | 1 | 0 | 38.91 | -0.36 |
c1ccccc1(OC(=O)NC) | Metolcarb | -1.947 | 1 | 151.165 | 1 | 1 | 1 | 38.33 | -1.803 |
CCCC(O)CC | 3-Hexanol | -1.324 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -0.8 |
c3ccc2c(O)c1ccccc1cc2c3 | 9-anthrol | -4.148 | 1 | 194.233 | 1 | 3 | 0 | 20.23 | -4.73 |
Cc1ccc2cc3ccccc3cc2c1 | 2-Methylanthracene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -6.96 |
Cc1cccc(C)c1C | 1,2,3-Trimethylbenzene | -3.312 | 1 | 120.195 | 0 | 1 | 0 | 0 | -3.2 |
CNC(=O)Oc1ccc(N(C)C)c(C)c1 | Aminocarb | -2.677 | 1 | 208.261 | 1 | 1 | 2 | 41.57 | -2.36 |
CCCCCCCC(C)O | 2-Nonanol | -2.387 | 1 | 144.258 | 1 | 0 | 6 | 20.23 | -2.74 |
CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2 | Methyldymron | -3.863 | 1 | 268.36 | 1 | 2 | 3 | 32.34 | -3.35 |
CCCC(=O)CC | 3-Hexanone | -1.266 | 1 | 100.161 | 0 | 0 | 3 | 17.07 | -0.83 |
Oc1c(Br)cc(C#N)cc1Br | bromoxynil | -3.793 | 1 | 276.915 | 1 | 1 | 0 | 44.02 | -3.33 |
Clc1ccc(cc1Cl)c2ccccc2 | 3,4-PCB | -5.223 | 1 | 223.102 | 0 | 2 | 1 | 0 | -6.39 |
CN(C(=O)COc1nc2ccccc2s1)c3ccccc3 | Mefenacet | -4.504 | 1 | 298.367 | 0 | 3 | 4 | 42.43 | -4.873 |
Oc1cccc2ncccc12 | 5-hydroxyquinoline | -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.12 | -2.54 |