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 |
|---|---|---|---|---|---|---|---|---|---|
Dapsone | -2.464 | 1 | 248.307 | 2 | 2 | 2 | 86.18 | -3.094 | Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 |
Methyl hydrazine | 0.543 | 1 | 46.073 | 2 | 0 | 0 | 38.05 | 1.34 | CNN |
Propyne | -0.672 | 1 | 40.065 | 0 | 0 | 0 | 0 | -0.41 | CC#C |
Phoxim | -4.557 | 1 | 298.304 | 0 | 1 | 7 | 63.84 | -4.862 | CCOP(=S)(OCC)ON=C(C#N)c1ccccc1 |
Propetamphos | -2.826 | 1 | 281.314 | 1 | 0 | 7 | 56.79 | -3.408 | CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C |
Acrolein | -0.184 | 1 | 56.064 | 0 | 0 | 1 | 17.07 | 0.57 | C=CC=O |
Hypoxanthine | -0.656 | 1 | 136.114 | 2 | 2 | 0 | 74.43 | -2.296 | O=c1[nH]cnc2nc[nH]c12 |
6-hydroxyquinoline | -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.12 | -2.16 | Oc2ccc1ncccc1c2 |
Fluorobenzene | -2.514 | 1 | 96.104 | 0 | 1 | 0 | 0 | -1.8 | Fc1ccccc1 |
1-Chloropropane | -1.585 | 1 | 78.542 | 0 | 0 | 1 | 0 | -1.47 | CCCCl |
Ethyl acetate | -0.77 | 1 | 88.106 | 0 | 0 | 1 | 26.3 | -0.04 | CCOC(=O)C |
2,2-Dimethylpentane | -2.938 | 1 | 100.205 | 0 | 0 | 1 | 0 | -4.36 | CCCC(C)(C)C |
Pentamethylbenzene | -3.993 | 1 | 148.249 | 0 | 1 | 0 | 0 | -4 | Cc1cc(C)c(C)c(C)c1C |
eucalyptol | -2.579 | 1 | 154.253 | 0 | 3 | 0 | 9.23 | -1.64 | CC12CCC(CC1)C(C)(C)O2 |
dibutyl sebacate | -4.726 | 1 | 314.466 | 0 | 0 | 15 | 52.6 | -3.896 | CCCCOC(=O)CCCCCCCCC(=O)OCCCC |
4,4'-PCB | -5.299 | 1 | 223.102 | 0 | 2 | 1 | 0 | -6.56 | Clc1ccc(cc1)c2ccc(Cl)cc2 |
2,3-Dimethylpyridine | -2.067 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.38 | Cc1cccnc1C |
Carvone | -2.042 | 1 | 150.221 | 0 | 1 | 1 | 17.07 | -2.06 | CC(=C)C1CC=C(C)C(=O)C1 |
Carbophenthion | -5.828 | 1 | 342.875 | 0 | 1 | 8 | 18.46 | -5.736 | CCOP(=S)(OCC)SCSc1ccc(Cl)cc1 |
Etoposide (148-167,25mg/ml) | -3.292 | 1 | 588.562 | 3 | 7 | 5 | 160.83 | -3.571 | COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67 |
Perylene | -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8.804 | c1cc2cccc3c4cccc5cccc(c(c1)c23)c54 |
2,4-Dinitrotoluene | -2.604 | 1 | 182.135 | 0 | 1 | 2 | 86.28 | -2.82 | Cc1ccc(cc1N(=O)=O)N(=O)=O |
2-bromonaphthalene | -4.434 | 1 | 207.07 | 0 | 2 | 0 | 0 | -4.4 | c1c(Br)ccc2ccccc12 |
Formetanate | -1.846 | 1 | 221.26 | 1 | 1 | 3 | 53.93 | -2.34 | CNC(=O)Oc1cccc(N=CN(C)C)c1 |
6-methoxypteridine | -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -1.139 | COc2cnc1ncncc1n2 |
nevirapine | -3.397 | 1 | 266.304 | 1 | 4 | 1 | 58.12 | -3.19 | Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 |
Isazofos | -3.76 | 1 | 313.747 | 0 | 1 | 7 | 58.4 | -3.658 | CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C |
2-Methyl-1,3-Butadiene | -1.714 | 1 | 68.119 | 0 | 0 | 1 | 0 | -2.03 | CC(=C)C=C |
linalool | -2.399 | 1 | 154.253 | 1 | 0 | 4 | 20.23 | -1.99 | CC(C)=CCCC(O)(C)C=C |
Fenthion | -4.265 | 1 | 278.335 | 0 | 1 | 5 | 27.69 | -4.57 | COP(=S)(OC)Oc1ccc(SC)c(C)c1 |
Cyclohexanol | -1.261 | 1 | 100.161 | 1 | 1 | 0 | 20.23 | -0.44 | OC1CCCCC1 |
5-Allyl-5-methylbarbital | -1.013 | 1 | 182.179 | 2 | 1 | 2 | 75.27 | -1.16 | O=C1NC(=O)NC(=O)C1(C)CC=C |
Epiandrosterone | -3.882 | 1 | 290.447 | 1 | 4 | 0 | 37.3 | -4.16 | CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O |
mannitol | 0.647 | 1 | 182.172 | 6 | 0 | 5 | 121.38 | 0.06 | OCC(O)C(O)C(O)C(O)CO |
4-Methylbiphenyl | -4.424 | 1 | 168.239 | 0 | 2 | 1 | 0 | -4.62 | Cc1ccc(cc1)c2ccccc2 |
Atrazine | -3.069 | 1 | 215.688 | 2 | 1 | 4 | 62.73 | -3.85 | CCNc1nc(Cl)nc(NC(C)C)n1 |
Phenylthiourea | -1.701 | 1 | 152.222 | 2 | 1 | 1 | 38.05 | -1.77 | NC(=S)Nc1ccccc1 |
4-Heptanone | -1.62 | 1 | 114.188 | 0 | 0 | 4 | 17.07 | -1.3 | CCCC(=O)CCC |
3,3-Dimethyl-2-butanone | -1.25 | 1 | 100.161 | 0 | 0 | 0 | 17.07 | -0.72 | CC(=O)C(C)(C)C |
4-Chlorophenol | -2.761 | 1 | 128.558 | 1 | 1 | 0 | 20.23 | -0.7 | Oc1ccc(Cl)cc1 |
Cyclohexanone | -0.996 | 1 | 98.145 | 0 | 1 | 0 | 17.07 | -0.6 | O=C1CCCCC1 |
m-Methylaniline | -1.954 | 1 | 107.156 | 1 | 1 | 0 | 26.02 | -0.85 | Cc1cccc(N)c1 |
Trichloroacetonitrile | -2.019 | 1 | 144.388 | 0 | 0 | 0 | 23.79 | -2.168 | ClC(Cl)(Cl)C#N |
norflurazon | -4.029 | 1 | 303.671 | 1 | 2 | 2 | 46.92 | -4.046 | CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl |
2-Decanone | -2.617 | 1 | 156.269 | 0 | 0 | 7 | 17.07 | -3.3 | CCCCCCCCC(=O)C |
Ipazine | -3.497 | 1 | 243.742 | 1 | 1 | 5 | 53.94 | -3.785 | CCN(CC)c1nc(Cl)nc(NC(C)C)n1 |
Benzocaine | -2.383 | 1 | 165.192 | 1 | 1 | 2 | 52.32 | -2.616 | CCOC(=O)c1ccc(N)cc1 |
1,2,4-Trichlorobenzene | -4.083 | 1 | 181.449 | 0 | 1 | 0 | 0 | -3.59 | Clc1ccc(Cl)c(Cl)c1 |
Triazolam | -3.948 | 1 | 343.217 | 0 | 4 | 1 | 43.07 | -4.09 | Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34 |
1,2-Benzenediol | -1.635 | 1 | 110.112 | 2 | 1 | 0 | 40.46 | 0.62 | Oc1ccccc1O |
Reverse Transcriptase inhibitor 1 | -2.794 | 1 | 254.293 | 0 | 3 | 1 | 49.33 | -2.62 | CCN2c1ncccc1N(C)C(=O)c3cccnc23 |
Dimethyl sulfide | -0.758 | 1 | 62.137 | 0 | 0 | 0 | 0 | -0.45 | CSC |
2-Bromotoluene | -3.667 | 1 | 171.037 | 0 | 1 | 0 | 0 | -2.23 | Cc1ccccc1Br |
O-Ethyl carbamate | -0.218 | 1 | 89.094 | 1 | 0 | 1 | 52.32 | 0.85 | CCOC(=O)N |
megestrol acetate | -4.417 | 1 | 384.516 | 0 | 4 | 2 | 60.44 | -5.35 | CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O |
2,4-Dimethyl-3-pentanol | -1.647 | 1 | 116.204 | 1 | 0 | 2 | 20.23 | -1.22 | CC(C)C(O)C(C)C |
Napthalene | -3.468 | 2 | 128.174 | 0 | 2 | 0 | 0 | -3.6 | c1ccc2ccccc2c1 |
N-Ethylaniline | -2.389 | 1 | 121.183 | 1 | 1 | 2 | 12.03 | -1.7 | CCNc1ccccc1 |
Phenytoin | -3.057 | 1 | 252.273 | 2 | 3 | 2 | 58.2 | -4.097 | O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 |
7,12-Dimethylbenz(a)anthracene | -6.297 | 1 | 256.348 | 0 | 4 | 0 | 0 | -7.02 | Cc1c2ccccc2c(C)c3ccc4ccccc4c13 |
Dialifor | -5.026 | 1 | 393.854 | 0 | 2 | 8 | 55.84 | -6.34 | CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O |
Methoxychlor | -5.538 | 1 | 345.653 | 0 | 2 | 4 | 18.46 | -6.89 | COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl |
TEFLUBENZURON | -5.462 | 1 | 381.112 | 2 | 2 | 2 | 58.2 | -7.28 | Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F |
3-Pentanoyloxymethylphenytoin | -3.81 | 1 | 366.417 | 1 | 3 | 7 | 75.71 | -4.678 | O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 |
Monuron | -2.671 | 1 | 198.653 | 1 | 1 | 1 | 32.34 | -2.89 | CN(C)C(=O)Nc1ccc(Cl)cc1 |
Flutriafol | -3.569 | 1 | 301.296 | 1 | 3 | 4 | 50.94 | -3.37 | OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F |
triamcinolone diacetate | -3.876 | 1 | 478.513 | 2 | 4 | 4 | 127.2 | -4.13 | CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O |
1-Bromobutane | -2.303 | 1 | 137.02 | 0 | 0 | 2 | 0 | -2.37 | CCCCBr |
1,2,4,5-Tetrabromobenzene | -6.001 | 1 | 393.698 | 0 | 1 | 0 | 0 | -6.98 | Brc1cc(Br)c(Br)cc1Br |
4-Methyl-2-pentanone | -1.184 | 1 | 100.161 | 0 | 0 | 2 | 17.07 | -0.74 | CC(C)CC(=O)C |
cycloate | -3.35 | 1 | 215.362 | 0 | 1 | 3 | 20.31 | -3.4 | CCSC(=O)N(CC)C1CCCCC1 |
4-Chloroanisole | -3.057 | 1 | 142.585 | 0 | 1 | 1 | 9.23 | -2.78 | COc1ccc(Cl)cc1 |
Deltamethrin | -7.44 | 1 | 505.206 | 0 | 3 | 6 | 59.32 | -8.402 | CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 |
Talbutal | -2.06 | 1 | 224.26 | 2 | 1 | 4 | 75.27 | -2.016 | CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O |
Fenitrothion | -3.845 | 1 | 277.238 | 0 | 1 | 5 | 70.83 | -4.04 | COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1 |
1-Iodonapthalene | -4.889 | 1 | 254.07 | 0 | 2 | 0 | 0 | -4.55 | Ic1cccc2ccccc12 |
Sorbitol | 0.647 | 1 | 182.172 | 6 | 0 | 5 | 121.38 | 1.09 | OCC(O)C(O)C(O)C(O)CO |
Ethanethiol | -0.968 | 1 | 62.137 | 1 | 0 | 0 | 0 | -0.6 | CCS |
1,1,2-Trichloroethane | -1.961 | 1 | 133.405 | 0 | 0 | 1 | 0 | -1.48 | ClCC(Cl)Cl |
Pyrolan | -3.141 | 1 | 245.282 | 0 | 2 | 2 | 47.36 | -2.09 | CN(C)C(=O)Oc1cc(C)nn1c2ccccc2 |
o-Hydroxybenzamide | -1.942 | 1 | 137.138 | 2 | 1 | 1 | 63.32 | -1.82 | NC(=O)c1ccccc1O |
o-Nitrotoluene | -2.589 | 1 | 137.138 | 0 | 1 | 1 | 43.14 | -2.33 | Cc1ccccc1N(=O)=O |
5,5-Diisopropylbarbital | -1.942 | 1 | 212.249 | 2 | 1 | 2 | 75.27 | -2.766 | O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C |
2-Ethyltoluene | -3.296 | 1 | 120.195 | 0 | 1 | 1 | 0 | -3.21 | CCc1ccccc1C |
1-Chloroheptane | -3.003 | 1 | 134.65 | 0 | 0 | 5 | 0 | -4 | CCCCCCCCl |
Barbital | -1.265 | 1 | 184.195 | 2 | 1 | 2 | 75.27 | -2.4 | O=C1NC(=O)NC(=O)C1(CC)CC |
Bibenzyl | -4.301 | 2 | 182.266 | 0 | 2 | 3 | 0 | -4.62 | C(Cc1ccccc1)c2ccccc2 |
1,1,2,2-Tetrachloroethane | -2.549 | 1 | 167.85 | 0 | 0 | 1 | 0 | -1.74 | ClC(Cl)C(Cl)Cl |
RTI 23 | -4.228 | 1 | 283.331 | 1 | 3 | 2 | 54.46 | -5.153 | CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 |
2-Methylphenanthrene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -5.84 | Cc1ccc2c(ccc3ccccc32)c1 |
dibutylphthalate | -4.378 | 1 | 278.348 | 0 | 1 | 8 | 52.6 | -4.4 | CCCCOC(=O)c1ccccc1C(=O)OCCCC |
tetrachloroguaiacol | -4.299 | 1 | 261.919 | 1 | 1 | 1 | 29.46 | -4.02 | COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl |
Dimecron | -2.426 | 1 | 299.691 | 0 | 0 | 8 | 65.07 | 0.523 | CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl |
Equilin | -3.555 | 1 | 268.356 | 1 | 4 | 0 | 37.3 | -5.282 | CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O |
Chlorimuron-ethyl (ph 7) | -3.719 | 1 | 414.827 | 1 | 2 | 8 | 127.79 | -4.576 | CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2 |
p-Nitroanisole | -2.522 | 1 | 153.137 | 0 | 1 | 2 | 52.37 | -2.41 | COc1ccc(cc1)N(=O)=O |
1-Chlorohexane | -2.648 | 1 | 120.623 | 0 | 0 | 4 | 0 | -3.12 | CCCCCCCl |
2,2',3,3',4,4',5,5'-PCB | -8.468 | 1 | 429.772 | 0 | 2 | 1 | 0 | -9.16 | Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl |
Raffinose | 0.496 | 1 | 504.438 | 11 | 3 | 8 | 268.68 | -0.41 | OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O |
hexacosane | -9.702 | 1 | 366.718 | 0 | 0 | 23 | 0 | -8.334 | CCCCCCCCCCCCCCCCCCCCCCCCCC |
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