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 |
|---|---|---|---|---|---|---|---|---|---|
Amigdalin | -0.974 | 1 | 457.432 | 7 | 3 | 7 | 202.32 | -0.77 | OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O |
Fenfuram | -2.885 | 1 | 201.225 | 1 | 2 | 2 | 42.24 | -3.3 | Cc1occc1C(=O)Nc2ccccc2 |
citral | -2.579 | 1 | 152.237 | 0 | 0 | 4 | 17.07 | -2.06 | CC(C)=CCCC(C)=CC(=O) |
Picene | -6.618 | 2 | 278.354 | 0 | 5 | 0 | 0 | -7.87 | c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43 |
Thiophene | -2.232 | 2 | 84.143 | 0 | 1 | 0 | 0 | -1.33 | c1ccsc1 |
benzothiazole | -2.733 | 2 | 135.191 | 0 | 2 | 0 | 12.89 | -1.5 | c2ccc1scnc1c2 |
2,2,4,6,6'-PCB | -6.545 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.32 | Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl |
Estradiol | -4.138 | 1 | 272.388 | 2 | 4 | 0 | 40.46 | -5.03 | CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O |
Dieldrin | -4.533 | 1 | 380.913 | 0 | 5 | 0 | 12.53 | -6.29 | ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl |
Rotenone | -5.246 | 1 | 394.423 | 0 | 5 | 3 | 63.22 | -4.42 | COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C |
2-pyrrolidone | 0.243 | 1 | 85.106 | 1 | 1 | 0 | 29.1 | 1.07 | O=C1CCCN1 |
2-Chloronapthalene | -4.063 | 1 | 162.619 | 0 | 2 | 0 | 0 | -4.14 | Clc1ccc2ccccc2c1 |
1-Pentene | -2.01 | 1 | 70.135 | 0 | 0 | 2 | 0 | -2.68 | CCCC=C |
Primidone | -1.897 | 1 | 218.256 | 2 | 2 | 2 | 58.2 | -2.64 | CCC1(C(=O)NCNC1=O)c2ccccc2 |
Tetradecane | -5.45 | 1 | 198.394 | 0 | 0 | 11 | 0 | -7.96 | CCCCCCCCCCCCCC |
2-Chloropropane | -1.585 | 1 | 78.542 | 0 | 0 | 0 | 0 | -1.41 | CC(C)Cl |
2-Methylbutanol | -1.027 | 1 | 88.15 | 1 | 0 | 2 | 20.23 | -0.47 | CCC(C)CO |
Benzonitrile | -2.03 | 1 | 103.124 | 0 | 1 | 0 | 23.79 | -1 | N#Cc1ccccc1 |
Diazinon | -3.989 | 1 | 304.352 | 0 | 1 | 7 | 53.47 | -3.64 | CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C |
2-Undecanol | -3.096 | 1 | 172.312 | 1 | 0 | 8 | 20.23 | -2.94 | CCCCCCCCCC(C)O |
2,2',3,4,6-PCB | -6.627 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.43 | Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl |
Lenacil | -3.355 | 1 | 234.299 | 1 | 3 | 1 | 54.86 | -4.594 | O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3 |
Phorate | -3.747 | 1 | 260.386 | 0 | 0 | 8 | 18.46 | -4.11 | CCOP(=S)(OCC)SCSCC |
Phenacetin | -2.342 | 1 | 179.219 | 1 | 1 | 3 | 38.33 | -2.35 | CCOc1ccc(NC(=O)C)cc1 |
Dinitramine | -4.479 | 1 | 322.243 | 1 | 1 | 5 | 115.54 | -5.47 | CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O |
1-Heptanol | -1.751 | 1 | 116.204 | 1 | 0 | 5 | 20.23 | -1.81 | CCCCCCCO |
Theophylline | -1.452 | 1 | 180.167 | 1 | 2 | 0 | 72.68 | -1.39 | Cn1c(=O)n(C)c2nc[nH]c2c1=O |
Butethal | -1.974 | 1 | 212.249 | 2 | 1 | 4 | 75.27 | -1.661 | CCCCC1(CC)C(=O)NC(=O)NC1=O |
P,P'-DDE | -6.553 | 1 | 318.03 | 0 | 2 | 2 | 0 | -6.9 | ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 |
Methyl octanoate | -2.608 | 1 | 158.241 | 0 | 0 | 6 | 26.3 | -3.17 | CCCCCCCC(=O)OC |
1,4-Diethylbenzene | -3.633 | 1 | 134.222 | 0 | 1 | 2 | 0 | -3.75 | CCc1ccc(CC)cc1 |
Terbufos | -4.367 | 1 | 288.44 | 0 | 0 | 7 | 18.46 | -4.755 | CCOP(=S)(OCC)SCSC(C)(C)C |
Phenmedipham | -4.229 | 1 | 300.314 | 2 | 2 | 3 | 76.66 | -4.805 | COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 |
1,1-Dichloroethylene | -1.939 | 1 | 96.944 | 0 | 0 | 0 | 0 | -1.64 | ClC(=C)Cl |
1-Methylfluorene | -4.478 | 1 | 180.25 | 0 | 3 | 0 | 0 | -5.22 | Cc1cccc2c1Cc3ccccc32 |
Valeraldehyde | -1.103 | 1 | 86.134 | 0 | 0 | 3 | 17.07 | -0.85 | CCCCC=O |
Diphenylamine | -3.857 | 2 | 169.227 | 1 | 2 | 2 | 12.03 | -3.504 | N(c1ccccc1)c2ccccc2 |
Fenothiocarb | -3.297 | 1 | 253.367 | 0 | 1 | 6 | 29.54 | -3.927 | CN(C)C(=O)SCCCCOc1ccccc1 |
Piperophos | -4.637 | 1 | 353.49 | 0 | 1 | 9 | 38.77 | -4.15 | CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C |
1-Iodoheptane | -3.904 | 1 | 226.101 | 0 | 0 | 5 | 0 | -4.81 | CCCCCCCI |
3-Chlorobiphenyl | -4.685 | 1 | 188.657 | 0 | 2 | 1 | 0 | -4.88 | c1c(Cl)cccc1c2ccccc2 |
4-Pentene-1-ol | -0.791 | 1 | 86.134 | 1 | 0 | 3 | 20.23 | -0.15 | OCCCC=C |
Cyclobutyl-5-spirobarbituric acid | -0.527 | 1 | 168.152 | 2 | 2 | 0 | 75.27 | -1.655 | O=C2NC(=O)C1(CCC1)C(=O)N2 |
menthol | -2.782 | 1 | 156.269 | 1 | 1 | 1 | 20.23 | -2.53 | CC(C)C1CCC(C)CC1O |
Isopropyl formate | -0.684 | 1 | 88.106 | 0 | 0 | 2 | 26.3 | -0.63 | CC(C)OC=O |
2-Heptanol | -1.678 | 1 | 116.204 | 1 | 0 | 4 | 20.23 | -1.55 | CCCCCC(C)O |
p-Bromoacetanilide | -3.012 | 1 | 214.062 | 1 | 1 | 1 | 29.1 | -3.083 | CC(=O)Nc1ccc(Br)cc1 |
brompyrazone | -3.005 | 1 | 266.098 | 1 | 2 | 1 | 60.91 | -3.127 | c1ccccc1n2ncc(N)c(Br)c2(=O) |
nifedipine | -4.248 | 1 | 346.339 | 1 | 2 | 4 | 107.77 | -4.76 | COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C |
2,7-dimethylquinoline | -3.342 | 1 | 157.216 | 0 | 2 | 0 | 12.89 | -1.94 | c2c(C)cc1nc(C)ccc1c2 |
1-Octyne | -2.509 | 1 | 110.2 | 0 | 0 | 4 | 0 | -3.66 | CCCCCCC#C |
cyclobarbital | -2.421 | 1 | 236.271 | 2 | 2 | 2 | 75.27 | -2.17 | CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 |
Chrysene | -5.568 | 2 | 228.294 | 0 | 4 | 0 | 0 | -8.057 | c1ccc2c(c1)ccc3c4ccccc4ccc23 |
Bromacil | -3.419 | 1 | 261.119 | 1 | 1 | 2 | 54.86 | -2.523 | CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O |
2,2',3,3',5,6-PCB | -7.185 | 1 | 360.882 | 0 | 2 | 1 | 0 | -8.6 | Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl |
2-Methylphenol | -2.281 | 1 | 108.14 | 1 | 1 | 0 | 20.23 | -0.62 | Cc1ccccc1O |
2,2,5-Trimethylhexane | -3.631 | 1 | 128.259 | 0 | 0 | 2 | 0 | -5.05 | CC(C)CCC(C)(C)C |
1,4-Dimethylnaphthalene | -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.14 | Cc1ccc(C)c2ccccc12 |
6-Methylchrysene | -5.931 | 1 | 242.321 | 0 | 4 | 0 | 0 | -6.57 | Cc1cc2c3ccccc3ccc2c4ccccc14 |
2-Pentanone | -0.846 | 1 | 86.134 | 0 | 0 | 2 | 17.07 | -0.19 | CCCC(=O)C |
2,2',3,3',5,5',6,6'-PCB | -8.304 | 1 | 429.772 | 0 | 2 | 1 | 0 | -9.15 | Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl |
Methyl butyrate | -1.545 | 1 | 116.16 | 0 | 0 | 3 | 26.3 | -0.82 | CCCOC(=O)CC |
Triamcinolone | -2.734 | 1 | 394.439 | 4 | 4 | 2 | 115.06 | -3.68 | CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO |
p-Aminophenol | -1.231 | 1 | 109.128 | 2 | 1 | 0 | 46.25 | -0.8 | Nc1ccc(O)cc1 |
Benznidazole | -2.321 | 1 | 260.253 | 1 | 2 | 5 | 90.06 | -2.81 | O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2 |
Atovaquone(0,430mg/ml) - neutral | -6.269 | 1 | 366.844 | 1 | 4 | 2 | 54.37 | -5.931 | OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O |
Trietazine | -3.233 | 1 | 229.715 | 1 | 1 | 5 | 53.94 | -4.06 | CCNc1nc(Cl)nc(n1)N(CC)CC |
Pyrazinamide | -0.674 | 1 | 123.115 | 1 | 1 | 1 | 68.87 | -0.667 | NC(=O)c1cnccn1 |
Carbromal | -2.198 | 1 | 237.097 | 2 | 0 | 3 | 72.19 | -2.68 | CCC(Br)(CC)C(=O)NC(N)=O |
2,2'-PCB | -4.984 | 1 | 223.102 | 0 | 2 | 1 | 0 | -5.27 | Clc1ccccc1c2ccccc2Cl |
nitrofurantoin | -1.243 | 1 | 238.159 | 1 | 2 | 3 | 118.05 | -3.38 | O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 |
Nitrofen | -5.361 | 1 | 284.098 | 0 | 2 | 3 | 52.37 | -5.46 | Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2 |
Camphor | -2.158 | 1 | 152.237 | 0 | 2 | 0 | 17.07 | -1.96 | CC1(C)C2CCC1(C)C(=O)C2 |
5-Allyl-5-phenylbarbital | -2.36 | 1 | 244.25 | 2 | 2 | 3 | 75.27 | -2.369 | O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1 |
Pentyl propanoate | -1.899 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -2.25 | CCCCC(=O)OCC |
Isopentyl acetate | -1.817 | 1 | 130.187 | 0 | 0 | 3 | 26.3 | -1.92 | CC(C)CCOC(=O)C |
3-Hexanoyloxymethylphenyltoin | -4.153 | 1 | 380.444 | 1 | 3 | 8 | 75.71 | -5.886 | O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 |
2,3',5-PCB | -5.762 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.01 | Clc1cccc(c1)c2cc(Cl)ccc2Cl |
1-Bromopropane | -1.949 | 1 | 122.993 | 0 | 0 | 1 | 0 | -1.73 | CCCBr |
Propiconazole | -4.603 | 1 | 342.226 | 0 | 3 | 5 | 49.17 | -3.493 | CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl |
Formothion | -2.087 | 1 | 257.273 | 0 | 0 | 6 | 55.84 | -1.995 | COP(=S)(OC)SCC(=O)N(C)C=O |
4-methylpteridine | -1.24 | 1 | 146.153 | 0 | 2 | 0 | 51.56 | -0.466 | Cc1ncnc2nccnc12 |
Thiourea | 0.329 | 1 | 76.124 | 2 | 0 | 0 | 52.04 | 0.32 | NC(=S)N |
p-Xylene | -3.035 | 1 | 106.168 | 0 | 1 | 0 | 0 | -2.77 | Cc1ccc(C)cc1 |
1,2-Diethylbenzene | -3.601 | 1 | 134.222 | 0 | 1 | 2 | 0 | -3.28 | CCc1ccccc1CC |
Hexachloroethane | -4.215 | 1 | 236.74 | 0 | 0 | 0 | 0 | -3.67 | ClC(Cl)(Cl)C(Cl)(Cl)Cl |
Flucythrinate | -6.878 | 1 | 451.469 | 0 | 3 | 9 | 68.55 | -6.876 | CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3 |
1-Nitropropane | -0.816 | 1 | 89.094 | 0 | 0 | 2 | 43.14 | -0.8 | CCCN(=O)=O |
Menthone | -2.516 | 1 | 154.253 | 0 | 1 | 1 | 17.07 | -2.35 | CC(C)C1CCC(C)CC1=O |
RTI 24 | -4.423 | 1 | 273.723 | 1 | 3 | 1 | 45.23 | -5.36 | CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 |
2,3-Dichloronitrobenzene | -3.322 | 1 | 192.001 | 0 | 1 | 1 | 43.14 | -3.48 | O=N(=O)c1c(Cl)c(Cl)ccc1 |
thiamylal | -3.063 | 1 | 254.355 | 2 | 1 | 5 | 58.2 | -3.46 | CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O |
Fluoranthene | -4.957 | 2 | 202.256 | 0 | 4 | 0 | 0 | -6 | c1ccc2c(c1)c3cccc4cccc2c34 |
Propylisopropylether | -1.354 | 1 | 102.177 | 0 | 0 | 3 | 9.23 | -1.34 | CCCOC(C)C |
1,3-Dimethylnaphthalene | -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.29 | Cc1cc(C)c2ccccc2c1 |
diethylstilbestrol | -5.074 | 1 | 268.356 | 2 | 2 | 4 | 40.46 | -4.07 | CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 |
Chlorothalonil | -3.995 | 1 | 265.914 | 0 | 1 | 0 | 47.58 | -5.64 | c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1 |
2,3',4',5-PCB | -6.312 | 1 | 291.992 | 0 | 2 | 1 | 0 | -7.25 | Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2 |
styrene oxide | -1.826 | 2 | 120.151 | 0 | 2 | 1 | 12.53 | -1.6 | C1OC1c2ccccc2 |
Isopropylbenzene | -3.265 | 1 | 120.195 | 0 | 1 | 1 | 0 | -3.27 | CC(C)c1ccccc1 |
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