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 |
|---|---|---|---|---|---|---|---|---|---|
c1ccc(cc1)c2ccccc2 | Biphenyl | -4.079 | 2 | 154.212 | 0 | 2 | 1 | 0 | -4.345 |
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl | 2,2',4,4',6,6'-PCB | -7.179 | 1 | 360.882 | 0 | 2 | 1 | 0 | -8.71 |
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,4,5,5',6-PCB | -7.898 | 1 | 395.327 | 0 | 2 | 1 | 0 | -8.94 |
Clc1ccc(cc1)c2cc(Cl)ccc2Cl | 2,4',5-PCB | -5.762 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.25 |
Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl | 2,3',4,4',5-PCB | -7.343 | 1 | 360.882 | 0 | 2 | 1 | 0 | -7.39 |
Clc1cccc(Cl)c1c2ccccc2 | 2,6-PCB | -4.984 | 1 | 223.102 | 0 | 2 | 1 | 0 | -5.21 |
Clc1ccc(cc1)c2c(Cl)cccc2Cl | 2,4,6-PCB | -5.604 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.14 |
Clc1cccc(Cl)c1c2c(Cl)cccc2Cl | 2,2',6,6'-PCB | -5.915 | 1 | 291.992 | 0 | 2 | 1 | 0 | -7.39 |
Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl | 2,2',4,4',5,5'-PCB | -7.343 | 1 | 360.882 | 0 | 2 | 1 | 0 | -8.56 |
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 |
Clc1ccc2ccccc2c1 | 2-Chloronapthalene | -4.063 | 1 | 162.619 | 0 | 2 | 0 | 0 | -4.14 |
Cc1ccc(C)c2ccccc12 | 1,4-Dimethylnaphthalene | -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.14 |
Cc1cc(C)c2ccccc2c1 | 1,3-Dimethylnaphthalene | -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.29 |
CCc1cccc2ccccc12 | 1-Ethylnaphthalene | -4.1 | 1 | 156.228 | 0 | 2 | 1 | 0 | -4.17 |
Brc1cccc2ccccc12 | 1-Bromonapthalene | -4.434 | 1 | 207.07 | 0 | 2 | 0 | 0 | -4.35 |
Nc1cccc2ccccc12 | 1-Napthylamine | -2.721 | 1 | 143.189 | 1 | 2 | 0 | 26.02 | -1.92 |
Oc1ccc2ccccc2c1 | 2-Napthol | -3.08 | 1 | 144.173 | 1 | 2 | 0 | 20.23 | -2.28 |
c1c(Br)ccc2ccccc12 | 2-bromonaphthalene | -4.434 | 1 | 207.07 | 0 | 2 | 0 | 0 | -4.4 |
c1ccc2ccccc2c1 | Napthalene | -3.468 | 2 | 128.174 | 0 | 2 | 0 | 0 | -3.6 |
Ic1cccc2ccccc12 | 1-Iodonapthalene | -4.889 | 1 | 254.07 | 0 | 2 | 0 | 0 | -4.55 |
Cc1ccc2ccccc2c1 | 2-Methylnapthalene | -3.802 | 1 | 142.201 | 0 | 2 | 0 | 0 | -3.77 |
Clc1cccc2ccccc12 | 1-Chloronapthalene | -4.063 | 1 | 162.619 | 0 | 2 | 0 | 0 | -3.93 |
Brc1ccc2ccccc2c1 | 2-Bromonapthalene | -4.434 | 1 | 207.07 | 0 | 2 | 0 | 0 | -4.4 |
CCc1ccc2ccccc2c1 | 2-Ethylnaphthalene | -4.1 | 1 | 156.228 | 0 | 2 | 1 | 0 | -4.29 |
Cc1cccc2ccccc12 | 1-Methylnaphthalene | -3.802 | 1 | 142.201 | 0 | 2 | 0 | 0 | -3.7 |
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 | Napropamide | -4.088 | 1 | 271.36 | 0 | 2 | 5 | 29.54 | -3.57 |
Cc1ccc2cc(C)ccc2c1 | 2,6-Dimethylnaphthalene | -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.89 |
Cc1cccc2c(C)cccc12 | 1,5-Dimethlnapthalene | -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.679 |
Oc1cccc2ccccc12 | 1-Napthol | -3.08 | 1 | 144.173 | 1 | 2 | 0 | 20.23 | -2.22 |
Cc1cc2ccccc2cc1C | 2,3-Dimethylnaphthalene | -4.116 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.72 |
O=N(=O)c1cccc2ccccc12 | 1-Nitronapthalene | -3.414 | 1 | 173.171 | 0 | 2 | 1 | 43.14 | -3.54 |
CNC(=O)Oc1cccc2ccccc12 | Carbaryl | -3.087 | 1 | 201.225 | 1 | 2 | 1 | 38.33 | -3.224 |
CCCCC1(CC)C(=O)NC(=O)NC1=O | Butethal | -1.974 | 1 | 212.249 | 2 | 1 | 4 | 75.27 | -1.661 |
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | Amobarbital | -2.312 | 1 | 226.276 | 2 | 1 | 4 | 75.27 | -2.468 |
O=C1NC(=O)NC(=O)C1(CC)C(C)CC | Butabarbital | -1.958 | 1 | 212.249 | 2 | 1 | 3 | 75.27 | -2.39 |
O=C1NC(=O)NC(=O)C1(C)CC=C | 5-Allyl-5-methylbarbital | -1.013 | 1 | 182.179 | 2 | 1 | 2 | 75.27 | -1.16 |
CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | Talbutal | -2.06 | 1 | 224.26 | 2 | 1 | 4 | 75.27 | -2.016 |
O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C | 5,5-Diisopropylbarbital | -1.942 | 1 | 212.249 | 2 | 1 | 2 | 75.27 | -2.766 |
O=C1NC(=O)NC(=O)C1(CC)CC | Barbital | -1.265 | 1 | 184.195 | 2 | 1 | 2 | 75.27 | -2.4 |
CCC1(CC)C(=O)NC(=O)N(C)C1=O | metharbital | -1.658 | 1 | 198.222 | 1 | 1 | 2 | 66.48 | -2.23 |
O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C | Secobarbital | -2.415 | 1 | 238.287 | 2 | 1 | 5 | 75.27 | -2.356 |
O=C1NC(=O)NC(=O)C1(CC)C(C)CCC | Pentobarbital | -2.312 | 1 | 226.276 | 2 | 1 | 4 | 75.27 | -2.39 |
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C | 5-Allyl-5-isopropylbarbital | -1.706 | 1 | 210.233 | 2 | 1 | 3 | 75.27 | -1.708 |
O=C1NC(=O)NC(=O)C1(CC)CC=C | 5-Allyl-5-ethylbarbital | -1.368 | 1 | 196.206 | 2 | 1 | 3 | 75.27 | -1.614 |
CCC1(C(C)C)C(=O)NC(=O)NC1=O | probarbital | -1.603 | 1 | 198.222 | 2 | 1 | 2 | 75.27 | -2.21 |
O=C1NC(=O)NC(=O)C1(CC=C)CC=C | 5,5-Diallylbarbital | -1.471 | 1 | 208.217 | 2 | 1 | 4 | 75.27 | -2.077 |
O=C1NC(=O)NC(=O)C1(CC)CCC(C)C | 5-Ethyl-5-(3-methylbutyl)barbital | -2.312 | 1 | 226.276 | 2 | 1 | 4 | 75.27 | -2.658 |
O=C1NC(=O)NC(=O)C1(CC)C(C)C | 5-Ethyl-5-isopropylbarbituric acid | -1.603 | 1 | 198.222 | 2 | 1 | 2 | 75.27 | -2.148 |
O=C1NC(=O)NC(=O)C1(C)CC | 5-Methyl-5-ethylbarbituric acid | -0.911 | 1 | 170.168 | 2 | 1 | 1 | 75.27 | -1.228 |
O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C | 5-(3-Methyl-2-butenyl)-5-ethylbarbital | -2.126 | 1 | 224.26 | 2 | 1 | 3 | 75.27 | -2.253 |
CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O | butallylonal | -2.766 | 1 | 303.156 | 2 | 1 | 4 | 75.27 | -2.647 |
O=C1NC(=O)NC(=O)C1(C)C | 5,5-Dimethylbarbituric acid | -0.556 | 1 | 156.141 | 2 | 1 | 0 | 75.27 | -1.742 |
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C | 5-(3-Methyl-2-butenyl)-5-isoPrbarbital | -2.465 | 1 | 238.287 | 2 | 1 | 3 | 75.27 | -2.593 |
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO | Deoxycorticosterone | -3.939 | 1 | 330.468 | 1 | 4 | 2 | 54.37 | -3.45 |
CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO | Fludrocortisone | -3.172 | 1 | 380.456 | 3 | 4 | 2 | 94.83 | -3.43 |
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C | Ethisterone | -3.858 | 1 | 312.453 | 1 | 4 | 0 | 37.3 | -5.66 |
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C | 17a-Methyltestosterone | -4.073 | 1 | 302.458 | 1 | 4 | 0 | 37.3 | -3.999 |
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 |
CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | deoxycorticosterone acetate | -4.472 | 1 | 372.505 | 0 | 4 | 3 | 60.44 | -4.63 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | Progesterone | -4.17 | 1 | 314.469 | 0 | 4 | 1 | 34.14 | -4.42 |
CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | testosterone acetate | -4.449 | 1 | 330.468 | 0 | 4 | 1 | 43.37 | -5.184 |
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C | Hydroxyprogesterone-17a | -3.876 | 1 | 330.468 | 1 | 4 | 1 | 54.37 | -3.817 |
CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O | aldosterone | -3.066 | 1 | 360.45 | 2 | 4 | 3 | 91.67 | -3.85 |
CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | testosterone propionate | -4.87 | 1 | 344.495 | 0 | 4 | 2 | 43.37 | -5.37 |
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O | Testosterone | -3.659 | 1 | 288.431 | 1 | 4 | 0 | 37.3 | -4.02 |
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C | Hydrocortisone 21-acetate | -3.692 | 1 | 404.503 | 2 | 4 | 3 | 100.9 | -4.88 |
CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | methyltestosterone acetate | -4.863 | 1 | 344.495 | 0 | 4 | 1 | 43.37 | -5.284 |
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO | Corticosterone | -3.454 | 1 | 346.467 | 2 | 4 | 2 | 74.6 | -3.24 |
CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C | Norethisterone | -2.669 | 1 | 314.425 | 2 | 4 | 0 | 57.53 | -4.57 |
CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C | norethindrone acetate | -4.241 | 1 | 340.463 | 0 | 4 | 1 | 43.37 | -4.8 |
CCNc1nc(Cl)nc(n1)N(CC)CC | Trietazine | -3.233 | 1 | 229.715 | 1 | 1 | 5 | 53.94 | -4.06 |
CCNc1nc(Cl)nc(NC(C)C)n1 | Atrazine | -3.069 | 1 | 215.688 | 2 | 1 | 4 | 62.73 | -3.85 |
CCN(CC)c1nc(Cl)nc(NC(C)C)n1 | Ipazine | -3.497 | 1 | 243.742 | 1 | 1 | 5 | 53.94 | -3.785 |
COc1nc(NC(C)C)nc(NC(C)C)n1 | Prometon | -3.448 | 1 | 225.296 | 2 | 1 | 5 | 71.96 | -2.478 |
CCN(CC)c1nc(Cl)nc(n1)N(CC)CC | Chlorazine | -3.663 | 1 | 257.769 | 0 | 1 | 6 | 45.15 | -4.411 |
CCNc1nc(NC(C)C)nc(SC)n1 | Ametryn | -3.43 | 1 | 227.337 | 2 | 1 | 5 | 62.73 | -3.04 |
CCNc1nc(NC(C)(C)C)nc(SC)n1 | Terbutryn | -3.75 | 1 | 241.364 | 2 | 1 | 4 | 62.73 | -4 |
CCNc1nc(NC(C)C)nc(OC)n1 | Atratone | -3.185 | 1 | 211.269 | 2 | 1 | 5 | 71.96 | -2.084 |
CCNc1nc(Cl)nc(NCC)n1 | simazine | -2.811 | 1 | 201.661 | 2 | 1 | 4 | 62.73 | -4.55 |
CSc1nc(nc(n1)N(C)C)N(C)C | Simetryn | -2.689 | 1 | 213.31 | 0 | 1 | 3 | 45.15 | -2.676 |
COCCCNc1nc(NC(C)C)nc(SC)n1 | Methoproptryne | -3.259 | 1 | 271.39 | 2 | 1 | 8 | 71.96 | -2.928 |
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 | Cyanazine | -2.49 | 1 | 240.698 | 2 | 1 | 4 | 86.52 | -3.15 |
CN(C)c1nc(nc(n1)N(C)C)N(C)C | Altretamine | -2.492 | 1 | 210.285 | 0 | 1 | 3 | 48.39 | -3.364 |
CC(C)Nc1nc(Cl)nc(NC(C)C)n1 | Propazine | -3.329 | 1 | 229.715 | 2 | 1 | 4 | 62.73 | -4.43 |
CSc1nc(NC(C)C)nc(NC(C)C)n1 | Prometryn | -3.693 | 1 | 241.364 | 2 | 1 | 5 | 62.73 | -4.1 |
CCNc1nc(NC(C)(C)C)nc(OC)n1 | Terbumeton | -3.505 | 1 | 225.296 | 2 | 1 | 4 | 71.96 | -3.239 |
c1ccncc1 | Pyridine | -1.481 | 2 | 79.102 | 0 | 1 | 0 | 12.89 | 0.76 |
Cc1ccncc1C | 3,4-Dimethylpyridine | -2.067 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.36 |
Cc1cccc(C)n1 | 2,6-Dimethylpyridine | -2.098 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.45 |
Cc1cccnc1C | 2,3-Dimethylpyridine | -2.067 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.38 |
Oc1ccccn1 | 2-Hydroxypyridine | -1.655 | 1 | 95.101 | 1 | 1 | 0 | 33.12 | 1.02 |
Cc1ccnc(C)c1 | 2,4-Dimethylpyridine | -2.098 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.38 |
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | chlorpyrifos | -4.972 | 1 | 350.591 | 0 | 1 | 6 | 40.58 | -5.67 |
c1nccc(C(=O)NN)c1 | Isonazid | -0.717 | 1 | 137.142 | 2 | 1 | 1 | 68.01 | 0.009 |
COC(=O)c1cccnc1 | methyl nicotinate | -1.621 | 1 | 137.138 | 0 | 1 | 1 | 39.19 | -0.46 |
CCc1ccccn1 | 2-Ethyl pyridine | -2.051 | 1 | 107.156 | 0 | 1 | 1 | 12.89 | 0.51 |
Cc1cncc(C)c1 | 3,5-Dimethylpyridine | -2.098 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.38 |
NC(=O)c1cccnc1 | nicotinamide | -0.964 | 1 | 122.127 | 1 | 1 | 1 | 55.98 | 0.61 |
Clc1cccc(n1)C(Cl)(Cl)Cl | Nitrapyrin | -3.833 | 1 | 230.909 | 0 | 1 | 0 | 12.89 | -3.76 |
Oc1ccncc1 | 4-hydroxypyridine | -1.655 | 1 | 95.101 | 1 | 1 | 0 | 33.12 | 1.02 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.