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