smiles stringlengths 1 98 | Compound ID stringlengths 3 49 | ESOL predicted log solubility in mols per litre float64 -9.7 0.83 | Minimum Degree int64 0 2 | Molecular Weight float64 16 781 | Number of H-Bond Donors int64 0 6 | Number of Rings int64 0 8 | Number of Rotatable Bonds int64 0 23 | Polar Surface Area float64 0 203 | measured log solubility in mols per litre float64 -11.6 1.58 |
|---|---|---|---|---|---|---|---|---|---|
CCN(CC)C(=S)SCC(Cl)=C | Sulfallate | -3.254 | 1 | 223.794 | 0 | 0 | 4 | 3.24 | -3.39 |
ClCC | Chloroethane | -1.165 | 1 | 64.515 | 0 | 0 | 0 | 0 | -1.06 |
CC/C=C\C | cis-2-Pentene | -2.076 | 1 | 70.135 | 0 | 0 | 1 | 0 | -2.54 |
CNC(=O)ON=C(CSC)C(C)(C)C | thiofanox | -2.7 | 1 | 218.322 | 1 | 0 | 3 | 50.69 | -1.62 |
CCCCCCCCCCCCCCCCCCCC | Eicosane | -7.576 | 1 | 282.556 | 0 | 0 | 17 | 0 | -8.172 |
CCC(CC)CO | 2-Ethyl-1-butanol | -1.381 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -1.17 |
Cl\C=C/Cl | cis 1,2-Dichloroethylene | -1.561 | 1 | 96.944 | 0 | 0 | 0 | 0 | -1.3 |
CC(C)CC(C)O | 4-Methyl-2-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.8 |
CC(C)(C)CO | 2,2-Dimethylpropanol | -1.011 | 1 | 88.15 | 1 | 0 | 0 | 20.23 | -0.4 |
CC=C | Propylene | -1.235 | 1 | 42.081 | 0 | 0 | 0 | 0 | -1.08 |
CCCCCCC(C)O | 2-Octanol | -2.033 | 1 | 130.231 | 1 | 0 | 5 | 20.23 | -2.09 |
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 |
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 |
N#Cc1ccccc1 | Benzonitrile | -2.03 | 1 | 103.124 | 0 | 1 | 0 | 23.79 | -1 |
CCOc1ccc(NC(=O)C)cc1 | Phenacetin | -2.342 | 1 | 179.219 | 1 | 1 | 3 | 38.33 | -2.35 |
CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O | Dinitramine | -4.479 | 1 | 322.243 | 1 | 1 | 5 | 115.54 | -5.47 |
CCc1ccc(CC)cc1 | 1,4-Diethylbenzene | -3.633 | 1 | 134.222 | 0 | 1 | 2 | 0 | -3.75 |
CN(C)C(=O)SCCCCOc1ccccc1 | Fenothiocarb | -3.297 | 1 | 253.367 | 0 | 1 | 6 | 29.54 | -3.927 |
CC(=O)Nc1ccc(Br)cc1 | p-Bromoacetanilide | -3.012 | 1 | 214.062 | 1 | 1 | 1 | 29.1 | -3.083 |
Cc1ccccc1O | 2-Methylphenol | -2.281 | 1 | 108.14 | 1 | 1 | 0 | 20.23 | -0.62 |
Nc1ccc(O)cc1 | p-Aminophenol | -1.231 | 1 | 109.128 | 2 | 1 | 0 | 46.25 | -0.8 |
Cc1ccc(C)cc1 | p-Xylene | -3.035 | 1 | 106.168 | 0 | 1 | 0 | 0 | -2.77 |
CCc1ccccc1CC | 1,2-Diethylbenzene | -3.601 | 1 | 134.222 | 0 | 1 | 2 | 0 | -3.28 |
O=N(=O)c1c(Cl)c(Cl)ccc1 | 2,3-Dichloronitrobenzene | -3.322 | 1 | 192.001 | 0 | 1 | 1 | 43.14 | -3.48 |
c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1 | Chlorothalonil | -3.995 | 1 | 265.914 | 0 | 1 | 0 | 47.58 | -5.64 |
CC(C)c1ccccc1 | Isopropylbenzene | -3.265 | 1 | 120.195 | 0 | 1 | 1 | 0 | -3.27 |
Oc1ccccc1N(=O)=O | o-Nitrophenol | -2.318 | 1 | 139.11 | 1 | 1 | 1 | 63.37 | -1.74 |
Oc1c(I)cc(C#N)cc1I | Ioxynil | -4.615 | 1 | 370.915 | 1 | 1 | 0 | 44.02 | -3.61 |
c1ccccc1O | Phenol | -1.991 | 1 | 94.113 | 1 | 1 | 0 | 20.23 | 0 |
COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1 | Anilofos | -5.106 | 1 | 367.86 | 0 | 1 | 7 | 38.77 | -4.432 |
CCCCCCc1ccccc1 | Hexylbenzene | -4.22 | 1 | 162.276 | 0 | 1 | 5 | 0 | -5.21 |
Clc1cc(Cl)c(Cl)c(Cl)c1Cl | Pentachlorobenzene | -5.168 | 1 | 250.339 | 0 | 1 | 0 | 0 | -5.65 |
Oc1cccc(c1)N(=O)=O | m-Nitrophenol | -2.318 | 1 | 139.11 | 1 | 1 | 1 | 63.37 | -1.01 |
CCSCc1ccccc1OC(=O)NC | ethiofencarb | -2.855 | 1 | 225.313 | 1 | 1 | 4 | 38.33 | -2.09 |
CC(C)(C)c1ccc(O)cc1 | p-t-Butylphenol | -3.192 | 1 | 150.221 | 1 | 1 | 0 | 20.23 | -2.41 |
Clc1cccc(I)c1 | m-Chloroiodobenzene | -4.384 | 1 | 238.455 | 0 | 1 | 0 | 0 | -3.55 |
Cc1cccc(C)c1 | m-Xylene | -3.035 | 1 | 106.168 | 0 | 1 | 0 | 0 | -2.82 |
Oc1cccc(O)c1 | 1,3-Benzenediol | -1.59 | 1 | 110.112 | 2 | 1 | 0 | 40.46 | 0.81 |
COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl | Iodofenphos | -6.148 | 1 | 413 | 0 | 1 | 4 | 27.69 | -6.62 |
Cc1ccc(Cl)cc1 | 4-Chlorotoluene | -3.297 | 1 | 126.586 | 0 | 1 | 0 | 0 | -3.08 |
CCCCOC(=O)c1ccc(N)cc1 | Butamben | -3.039 | 1 | 193.246 | 1 | 1 | 4 | 52.32 | -3.082 |
CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O | Ethalfluralin | -5.063 | 1 | 333.266 | 0 | 1 | 6 | 89.52 | -6.124 |
Clc1ccc(Cl)c(Cl)c1Cl | 1,2,3,4-Tetrachlorobenzene | -4.546 | 1 | 215.894 | 0 | 1 | 0 | 0 | -4.57 |
CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl | Trichloronate | -5.225 | 1 | 333.604 | 0 | 1 | 5 | 18.46 | -5.752 |
Clc1cc(Cl)c(Cl)c(Cl)c1 | 1,2,3,5-Tetrachlorobenzene | -4.621 | 1 | 215.894 | 0 | 1 | 0 | 0 | -4.63 |
Nc1ccccc1O | o-Aminophenol | -1.465 | 1 | 109.128 | 2 | 1 | 0 | 46.25 | -0.72 |
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C | metalaxyl | -2.87 | 1 | 279.336 | 0 | 1 | 5 | 55.84 | -1.601 |
CNC(=O)Oc1ccccc1OC(C)C | Propoxur | -2.409 | 1 | 209.245 | 1 | 1 | 3 | 47.56 | -2.05 |
Cc1ccccc1Cl | 2-Chlorotoluene | -3.297 | 1 | 126.586 | 0 | 1 | 0 | 0 | -3.52 |
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1 | Phoxim | -4.557 | 1 | 298.304 | 0 | 1 | 7 | 63.84 | -4.862 |
Fc1ccccc1 | Fluorobenzene | -2.514 | 1 | 96.104 | 0 | 1 | 0 | 0 | -1.8 |
Cc1cc(C)c(C)c(C)c1C | Pentamethylbenzene | -3.993 | 1 | 148.249 | 0 | 1 | 0 | 0 | -4 |
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1 | Carbophenthion | -5.828 | 1 | 342.875 | 0 | 1 | 8 | 18.46 | -5.736 |
Cc1ccc(cc1N(=O)=O)N(=O)=O | 2,4-Dinitrotoluene | -2.604 | 1 | 182.135 | 0 | 1 | 2 | 86.28 | -2.82 |
CNC(=O)Oc1cccc(N=CN(C)C)c1 | Formetanate | -1.846 | 1 | 221.26 | 1 | 1 | 3 | 53.93 | -2.34 |
COP(=S)(OC)Oc1ccc(SC)c(C)c1 | Fenthion | -4.265 | 1 | 278.335 | 0 | 1 | 5 | 27.69 | -4.57 |
NC(=S)Nc1ccccc1 | Phenylthiourea | -1.701 | 1 | 152.222 | 2 | 1 | 1 | 38.05 | -1.77 |
Oc1ccc(Cl)cc1 | 4-Chlorophenol | -2.761 | 1 | 128.558 | 1 | 1 | 0 | 20.23 | -0.7 |
Cc1cccc(N)c1 | m-Methylaniline | -1.954 | 1 | 107.156 | 1 | 1 | 0 | 26.02 | -0.85 |
CCOC(=O)c1ccc(N)cc1 | Benzocaine | -2.383 | 1 | 165.192 | 1 | 1 | 2 | 52.32 | -2.616 |
Clc1ccc(Cl)c(Cl)c1 | 1,2,4-Trichlorobenzene | -4.083 | 1 | 181.449 | 0 | 1 | 0 | 0 | -3.59 |
Oc1ccccc1O | 1,2-Benzenediol | -1.635 | 1 | 110.112 | 2 | 1 | 0 | 40.46 | 0.62 |
Cc1ccccc1Br | 2-Bromotoluene | -3.667 | 1 | 171.037 | 0 | 1 | 0 | 0 | -2.23 |
CCNc1ccccc1 | N-Ethylaniline | -2.389 | 1 | 121.183 | 1 | 1 | 2 | 12.03 | -1.7 |
CN(C)C(=O)Nc1ccc(Cl)cc1 | Monuron | -2.671 | 1 | 198.653 | 1 | 1 | 1 | 32.34 | -2.89 |
Brc1cc(Br)c(Br)cc1Br | 1,2,4,5-Tetrabromobenzene | -6.001 | 1 | 393.698 | 0 | 1 | 0 | 0 | -6.98 |
COc1ccc(Cl)cc1 | 4-Chloroanisole | -3.057 | 1 | 142.585 | 0 | 1 | 1 | 9.23 | -2.78 |
COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1 | Fenitrothion | -3.845 | 1 | 277.238 | 0 | 1 | 5 | 70.83 | -4.04 |
NC(=O)c1ccccc1O | o-Hydroxybenzamide | -1.942 | 1 | 137.138 | 2 | 1 | 1 | 63.32 | -1.82 |
Cc1ccccc1N(=O)=O | o-Nitrotoluene | -2.589 | 1 | 137.138 | 0 | 1 | 1 | 43.14 | -2.33 |
CCc1ccccc1C | 2-Ethyltoluene | -3.296 | 1 | 120.195 | 0 | 1 | 1 | 0 | -3.21 |
CCCCOC(=O)c1ccccc1C(=O)OCCCC | dibutylphthalate | -4.378 | 1 | 278.348 | 0 | 1 | 8 | 52.6 | -4.4 |
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl | tetrachloroguaiacol | -4.299 | 1 | 261.919 | 1 | 1 | 1 | 29.46 | -4.02 |
COc1ccc(cc1)N(=O)=O | p-Nitroanisole | -2.522 | 1 | 153.137 | 0 | 1 | 2 | 52.37 | -2.41 |
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 |
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 |
O=N(=O)c1cc(Cl)c(Cl)cc1 | 3,4-Dichloronitrobenzene | -3.448 | 1 | 192.001 | 0 | 1 | 1 | 43.14 | -3.2 |
CCOc1ccc(NC(N)=O)cc1 | Dulcin | -2.167 | 1 | 180.207 | 2 | 1 | 3 | 64.35 | -2.17 |
COc1ccc(C=CC)cc1 | Anethole | -3.254 | 1 | 148.205 | 0 | 1 | 2 | 9.23 | -3.13 |
CC(C)c1ccc(NC(=O)N(C)C)cc1 | Isoproturon | -2.867 | 1 | 206.289 | 1 | 1 | 2 | 32.34 | -3.536 |
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 |
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 |
CN(C)C(=O)Nc1cccc(c1)C(F)(F)F | Fluometuron | -3.065 | 1 | 232.205 | 1 | 1 | 1 | 32.34 | -3.43 |
Cc1cccc(O)c1 | 3-Methylphenol | -2.313 | 1 | 108.14 | 1 | 1 | 0 | 20.23 | -0.68 |
O=N(=O)c1ccc(cc1)N(=O)=O | 1,4-Dinitrobenzene | -2.281 | 1 | 168.108 | 0 | 1 | 2 | 86.28 | -3.39 |
CN(C)C(=O)Nc1ccccc1 | Fenuron | -1.847 | 1 | 164.208 | 1 | 1 | 1 | 32.34 | -1.6 |
ClCc1ccccc1 | Benzylchloride | -2.887 | 1 | 126.586 | 0 | 1 | 1 | 0 | -2.39 |
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1 | Chlorbromuron | -3.938 | 1 | 293.548 | 1 | 1 | 2 | 41.57 | -3.924 |
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 |
Clc1ccc(cc1)N(=O)=O | p-Chloronitrobenzene | -2.901 | 1 | 157.556 | 0 | 1 | 1 | 43.14 | -2.92 |
Clc1ccccc1N(=O)=O | o-Chloronitrobenzene | -2.775 | 1 | 157.556 | 0 | 1 | 1 | 43.14 | -2.55 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.