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 |
|---|---|---|---|---|---|---|---|---|---|
4-hydroxypyridine | -1.655 | 1 | 95.101 | 1 | 1 | 0 | 33.12 | 1.02 | Oc1ccncc1 |
cis 1,2-Dichloroethylene | -1.561 | 1 | 96.944 | 0 | 0 | 0 | 0 | -1.3 | Cl\C=C/Cl |
Methylcyclopentane | -2.452 | 1 | 84.162 | 0 | 1 | 0 | 0 | -3.3 | CC1CCCC1 |
4-Methyl-2-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.8 | CC(C)CC(C)O |
RTI 11 | -3.125 | 1 | 254.289 | 1 | 3 | 0 | 55.56 | -3.928 | O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 |
2,2-Dimethylpropanol | -1.011 | 1 | 88.15 | 1 | 0 | 0 | 20.23 | -0.4 | CC(C)(C)CO |
Triadimefon | -4.132 | 1 | 293.754 | 0 | 2 | 4 | 57.01 | -3.61 | CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2 |
Isocarboxazid | -2.251 | 1 | 231.255 | 2 | 2 | 4 | 67.16 | -2.461 | Cc1cc(no1)C(=O)NNCc2ccccc2 |
Propylene | -1.235 | 1 | 42.081 | 0 | 0 | 0 | 0 | -1.08 | CC=C |
Dichlorophen | -4.924 | 1 | 269.127 | 2 | 2 | 2 | 40.46 | -3.953 | Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O |
Desmedipham | -4.182 | 1 | 300.314 | 2 | 2 | 4 | 76.66 | -4.632 | CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 |
Anthraquinone | -3.34 | 1 | 208.216 | 0 | 3 | 0 | 34.14 | -5.19 | O=C1c2ccccc2C(=O)c3ccccc13 |
2-Octanol | -2.033 | 1 | 130.231 | 1 | 0 | 5 | 20.23 | -2.09 | CCCCCCC(C)O |
Oxycarboxin | -2.169 | 1 | 267.306 | 1 | 2 | 2 | 72.47 | -2.281 | CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1 |
Butylbenzene | -3.585 | 1 | 134.222 | 0 | 1 | 3 | 0 | -4.06 | CCCCc1ccccc1 |
parabanic acid | 1.091 | 1 | 114.06 | 2 | 1 | 0 | 75.27 | -0.4 | O=C1NC(=O)C(=O)N1 |
Abate | -6.678 | 1 | 466.479 | 0 | 2 | 10 | 55.38 | -6.237 | COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1 |
Chlorthalidone | -2.564 | 1 | 338.772 | 3 | 3 | 2 | 109.49 | -3.451 | NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23 |
Isobutyl acetate | -1.463 | 1 | 116.16 | 0 | 0 | 2 | 26.3 | -1.21 | CC(C)COC(=O)C |
2,2,3-Trimethylbutane | -2.922 | 1 | 100.205 | 0 | 0 | 0 | 0 | -4.36 | CC(C)C(C)(C)C |
2,3,3',4,4'6-PCB | -7.746 | 1 | 395.327 | 0 | 2 | 1 | 0 | -7.66 | Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl |
Phthalonitrile | -1.717 | 1 | 128.134 | 0 | 1 | 0 | 47.58 | -2.38 | N#Cc1ccccc1C#N |
m-Nitrotoluene | -2.64 | 1 | 137.138 | 0 | 1 | 1 | 43.14 | -2.44 | Cc1cccc(c1)N(=O)=O |
halothane | -2.608 | 1 | 197.381 | 0 | 0 | 0 | 0 | -1.71 | FC(F)(F)C(Cl)Br |
Oxamyl | -0.908 | 1 | 219.266 | 1 | 0 | 1 | 71 | 0.106 | CNC(=O)ON=C(SC)C(=O)N(C)C |
Thiometon | -3.323 | 1 | 246.359 | 0 | 0 | 7 | 18.46 | -3.091 | CCSCCSP(=S)(OC)OC |
2-Methylbutane | -2.245 | 1 | 72.151 | 0 | 0 | 1 | 0 | -3.18 | CCC(C)C |
Stirofos | -4.32 | 1 | 365.964 | 0 | 1 | 5 | 44.76 | -4.522 | COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl |
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