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 |
|---|---|---|---|---|---|---|---|---|---|
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C | bupirimate | -3.493 | 1 | 316.427 | 1 | 1 | 8 | 84.42 | -4.16 |
CCCC1CCCC1 | Propylcyclopentane | -3.16 | 1 | 112.216 | 0 | 1 | 2 | 0 | -4.74 |
C1CCCC1 | Cyclopentane | -2.038 | 2 | 70.135 | 0 | 1 | 0 | 0 | -2.64 |
CCCCCC1CCCC1 | Pentylcyclopentane | -3.869 | 1 | 140.27 | 0 | 1 | 4 | 0 | -6.08 |
CC1CCCC1 | Methylcyclopentane | -2.452 | 1 | 84.162 | 0 | 1 | 0 | 0 | -3.3 |
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O | Dialifor | -5.026 | 1 | 393.854 | 0 | 2 | 8 | 55.84 | -6.34 |
CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O | Dialifos | -5.026 | 1 | 393.854 | 0 | 2 | 8 | 55.84 | -6.34 |
O=C1NC(=O)c2ccccc12 | phthalimide | -1.882 | 1 | 147.133 | 1 | 2 | 0 | 46.17 | -2.61 |
CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O | Ditalimfos | -3.992 | 1 | 299.288 | 0 | 2 | 5 | 55.84 | -3.35 |
Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O | Niclosamide | -5.032 | 1 | 327.123 | 2 | 2 | 3 | 92.47 | -4.7 |
c1c(NC(=O)c2ccccc2(I))cccc1 | benodanil | -4.245 | 1 | 323.133 | 1 | 2 | 2 | 29.1 | -4.21 |
Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O | Xipamide | -3.642 | 1 | 354.815 | 3 | 2 | 3 | 109.49 | -3.79 |
c1ccccc1NC(=O)c2c(O)cccc2 | salicylanilide | -3.782 | 1 | 213.236 | 2 | 2 | 2 | 49.33 | -3.59 |
CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 | RTI 24 | -4.423 | 1 | 273.723 | 1 | 3 | 1 | 45.23 | -5.36 |
CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 | RTI 23 | -4.228 | 1 | 283.331 | 1 | 3 | 2 | 54.46 | -5.153 |
CCN2c1ccccc1N(C)C(=O)c3cccnc23 | RTI 5 | -3.471 | 1 | 253.305 | 0 | 3 | 1 | 36.44 | -3.324 |
CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 | RTI 22 | -4.408 | 1 | 296.374 | 1 | 3 | 2 | 48.47 | -4.871 |
Cn1c(=O)n(C)c2nc[nH]c2c1=O | Theophylline | -1.452 | 1 | 180.167 | 1 | 2 | 0 | 72.68 | -1.39 |
Cn1cnc2n(C)c(=O)[nH]c(=O)c12 | theobromine | -1.05 | 1 | 180.167 | 1 | 2 | 0 | 72.68 | -2.523 |
Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O | Dyphylline | -0.847 | 1 | 254.246 | 2 | 2 | 3 | 102.28 | -0.17 |
Cn1cnc2n(C)c(=O)n(C)c(=O)c12 | Caffeine | -1.498 | 1 | 194.194 | 0 | 2 | 0 | 61.82 | -0.876 |
OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | hydroxychlordene | -4.156 | 1 | 354.875 | 1 | 3 | 0 | 20.23 | -5.46 |
ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl | Chlordene | -5.152 | 1 | 338.876 | 0 | 3 | 0 | 0 | -5.64 |
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | Heptachlor | -5.26 | 1 | 373.321 | 0 | 3 | 0 | 0 | -6.317 |
Nc1c(C)c[nH]c(=O)n1 | 5-methylcytosine | -0.257 | 1 | 125.131 | 2 | 1 | 0 | 71.77 | -1.458 |
Nc1cc[nH]c(=O)n1 | cytosine | 0.051 | 1 | 111.104 | 2 | 1 | 0 | 71.77 | -1.155 |
Nc1nc(=O)[nH]cc1F | Flucytosine | -0.132 | 1 | 129.094 | 2 | 1 | 0 | 71.77 | -0.972 |
Cc2c(N)c(=O)n(c1ccccc1)n2C | ampyrone | -1.192 | 1 | 203.245 | 1 | 2 | 1 | 52.95 | -0.624 |
Cc1cc(=O)n(c2ccccc2)n1C | Antipyrene | -1.733 | 1 | 188.23 | 0 | 2 | 1 | 26.93 | 0.715 |
CN(C)c2c(C)n(C)n(c1ccccc1)c2=O | aminopyrine | -2.129 | 1 | 231.299 | 0 | 2 | 2 | 30.17 | -0.364 |
ON=Cc1ccc(o1)N(=O)=O | nifuroxime | -1.843 | 1 | 156.097 | 1 | 1 | 2 | 88.87 | -2.19 |
O=Cc1ccco1 | Furfural | -1.391 | 1 | 96.085 | 0 | 1 | 1 | 30.21 | -0.1 |
c1ccoc1 | Furane | -1.837 | 2 | 68.075 | 0 | 1 | 0 | 13.14 | -0.82 |
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 | phenylbutazone | -4.076 | 1 | 308.381 | 0 | 3 | 5 | 40.62 | -3.81 |
CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 | kebuzone | -2.645 | 1 | 322.364 | 0 | 3 | 5 | 57.69 | -3.27 |
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 | oxyphenbutazone | -3.739 | 1 | 324.38 | 1 | 3 | 5 | 60.85 | -3.73 |
C1CCOC1 | Tetrahydrofurane | -0.62 | 2 | 72.107 | 0 | 1 | 0 | 9.23 | 0.49 |
CC1CCCO1 | 2-Methyltetrahydrofurane | -1.034 | 1 | 86.134 | 0 | 1 | 0 | 9.23 | 0.11 |
OCC1OC(O)(CO)C(O)C1O | Fructose | 0.471 | 1 | 180.156 | 5 | 1 | 2 | 110.38 | 0.64 |
CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C | ethofumesate | -3.184 | 1 | 286.349 | 0 | 2 | 4 | 61.83 | -3.42 |
CNC(=O)Oc1cccc2CC(C)(C)Oc12 | Carbofuran | -3.05 | 1 | 221.256 | 1 | 2 | 1 | 47.56 | -2.8 |
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C | Benfuracarb | -5.133 | 1 | 410.536 | 0 | 2 | 8 | 68.31 | -4.71 |
OC1CCCCCCC1 | Cyclooctanol | -2.14 | 1 | 128.215 | 1 | 1 | 0 | 20.23 | -1.29 |
C1CCCCCCC1 | Cyclooctane | -3.355 | 2 | 112.216 | 0 | 1 | 0 | 0 | -4.15 |
CN(C)C(=O)NC1CCCCCCC1 | Cycluron | -2.629 | 1 | 198.31 | 1 | 1 | 1 | 32.34 | -2.218 |
Cc1ccc2c(ccc3ccccc32)c1 | 2-Methylphenanthrene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -5.84 |
c1ccc2c(c1)ccc3ccccc32 | Phenanthrene | -4.518 | 2 | 178.234 | 0 | 3 | 0 | 0 | -5.26 |
Cc1cccc2c1ccc3ccccc32 | 1-Methylphenanthrene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -5.85 |
C(Cc1ccccc1)c2ccccc2 | Bibenzyl | -4.301 | 2 | 182.266 | 0 | 2 | 3 | 0 | -4.62 |
CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 | Hexestrol | -4.854 | 1 | 270.372 | 2 | 2 | 5 | 40.46 | -4.43 |
c1ccccc1C(O)C(O)c2ccccc2 | hydrobenzoin | -2.645 | 1 | 214.264 | 2 | 2 | 3 | 40.46 | -1.93 |
CC1=CC(=O)CC(C)(C)C1 | isophorone | -2.015 | 1 | 138.21 | 0 | 1 | 0 | 17.07 | -1.06 |
CC(=C)C1CC=C(C)C(=O)C1 | Carvone | -2.042 | 1 | 150.221 | 0 | 1 | 1 | 17.07 | -2.06 |
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 | dimetan | -2.304 | 1 | 211.261 | 0 | 1 | 1 | 46.61 | -0.85 |
CC1=CCC(CC1)C(C)=C | d-Limonene | -3.429 | 1 | 136.238 | 0 | 1 | 1 | 0 | -4.26 |
C1CCC=CC1 | Cyclohexene | -2.16 | 2 | 82.146 | 0 | 1 | 0 | 0 | -2.59 |
CC1=CCCCC1 | 1-Methylcyclohexene | -2.574 | 1 | 96.173 | 0 | 1 | 0 | 0 | -3.27 |
C1OC(O)C(O)C(O)C1O | L-arabinose | 0.601 | 1 | 150.13 | 4 | 1 | 0 | 90.15 | 0.39 |
OCC1OC(O)C(O)C(O)C1O | glucose | 0.501 | 1 | 180.156 | 5 | 1 | 1 | 110.38 | 0.74 |
C1CCOCC1 | Tetrahydropyran | -0.978 | 2 | 86.134 | 0 | 1 | 0 | 9.23 | -0.03 |
O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1 | 5-Allyl-5-phenylbarbital | -2.36 | 1 | 244.25 | 2 | 2 | 3 | 75.27 | -2.369 |
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 | phenobarbital | -2.272 | 1 | 232.239 | 2 | 2 | 2 | 75.27 | -2.322 |
O=C1NC(=O)NC(=O)C1(CC)c1ccccc1 | 5-Ethyl-5-phenylbarbital | -2.272 | 1 | 232.239 | 2 | 2 | 2 | 75.27 | -2.322 |
c1ccccc1n2ncc(N)c(Br)c2(=O) | brompyrazone | -3.005 | 1 | 266.098 | 1 | 2 | 1 | 60.91 | -3.127 |
CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl | norflurazon | -4.029 | 1 | 303.671 | 1 | 2 | 2 | 46.92 | -4.046 |
Nc2cnn(c1ccccc1)c(=O)c2Cl | Pyrazon | -2.603 | 1 | 221.647 | 1 | 2 | 1 | 60.91 | -2.878 |
CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O | Estradiol | -4.138 | 1 | 272.388 | 2 | 4 | 0 | 40.46 | -5.03 |
CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C | Ethinyl estradiol | -4.317 | 1 | 296.41 | 2 | 4 | 0 | 40.46 | -4.3 |
CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O | estriol | -3.858 | 1 | 288.387 | 3 | 4 | 0 | 60.69 | -4.955 |
c2ccc1scnc1c2 | benzothiazole | -2.733 | 2 | 135.191 | 0 | 2 | 0 | 12.89 | -1.5 |
CCOc2ccc1nc(sc1c2)S(N)(=O)=O | Ethoxyzolamide | -3.085 | 1 | 258.324 | 1 | 2 | 3 | 82.28 | -3.81 |
Sc2nc1ccccc1s2 | mercaptobenzothiazole | -3.411 | 1 | 167.258 | 1 | 2 | 0 | 12.89 | -3.18 |
c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O | osthole | -4.076 | 1 | 244.29 | 0 | 2 | 3 | 39.44 | -4.314 |
CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2 | Coumaphos | -5.04 | 1 | 362.771 | 0 | 2 | 6 | 57.9 | -5.382 |
O2c1ccccc1N(CC)C(=O)c3ccccc23 | RTI 9 | -3.784 | 1 | 239.274 | 0 | 3 | 1 | 29.54 | -3.68 |
O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 | RTI 11 | -3.125 | 1 | 254.289 | 1 | 3 | 0 | 55.56 | -3.928 |
C1Cc2c3c1cccc3cc4c2ccc5ccccc54 | Cholanthrene | -5.942 | 2 | 254.332 | 0 | 5 | 0 | 0 | -7.85 |
c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2 | 3-Methylcholanthrene | -6.311 | 1 | 268.359 | 0 | 5 | 0 | 0 | -7.92 |
Cc1ncc(N(=O)=O)n1CCO | Metronidazole | -0.859 | 1 | 171.156 | 1 | 1 | 3 | 81.19 | -1.22 |
Cc1ncc(N(=O)=O)n1CCO | Metranidazole | -0.859 | 1 | 171.156 | 1 | 1 | 3 | 81.19 | -1.26 |
NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl | hydrochlorothiazide | -1.72 | 1 | 297.745 | 3 | 2 | 1 | 118.36 | -2.63 |
NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl | Trichlomethiazide | -2.98 | 1 | 380.662 | 3 | 2 | 2 | 118.36 | -2.68 |
CC2=CC(=O)c1ccccc1C2=O | Menadione | -2.667 | 1 | 172.183 | 0 | 2 | 0 | 34.14 | -3.03 |
ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O | Quinonamid | -3.988 | 1 | 332.57 | 1 | 2 | 3 | 63.24 | -5.03 |
CCCCc1c(C)nc(NCC)[nH]c1=O | Ethirimol | -2.732 | 1 | 209.293 | 2 | 1 | 5 | 57.78 | -3.028 |
Sc1nccc(=O)[nH]1 | thiouracil | -0.992 | 1 | 128.156 | 2 | 1 | 0 | 45.75 | -2.273 |
CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O | Warfarin | -3.913 | 1 | 308.333 | 1 | 3 | 4 | 67.51 | -3.893 |
CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O | Coumachlor | -4.554 | 1 | 342.778 | 1 | 3 | 4 | 67.51 | -5.839 |
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C | Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL) | -5.312 | 1 | 780.949 | 6 | 8 | 7 | 203.06 | -4.081 |
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C | Digitoxin | -6.114 | 1 | 764.95 | 5 | 8 | 7 | 182.83 | -5.293 |
Cc1c[nH]c2ccccc12 | 3-methylindole | -2.981 | 1 | 131.178 | 1 | 2 | 0 | 15.79 | -2.42 |
c2ccc1[nH]ccc1c2 | Indole | -2.654 | 2 | 117.151 | 1 | 2 | 0 | 15.79 | -1.52 |
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12 | Phosalone | -5.024 | 1 | 367.816 | 0 | 2 | 7 | 53.6 | -5.233 |
Clc2ccc1oc(=O)[nH]c1c2 | Chlorzoxazone | -2.679 | 1 | 169.567 | 1 | 2 | 0 | 46 | -2.831 |
NC(=O)NC1NC(=O)NC1=O | allantoin | 0.652 | 1 | 158.117 | 4 | 1 | 1 | 113.32 | -1.6 |
O=C1CNC(=O)N1 | hydantoin | 0.603 | 1 | 100.077 | 2 | 1 | 0 | 58.2 | -0.4 |
CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO | Cortisone | -2.893 | 1 | 360.45 | 2 | 4 | 2 | 91.67 | -3.11 |
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C | cortisone acetate | -3.426 | 1 | 402.487 | 1 | 4 | 3 | 97.74 | -4.21 |
c3ccc2nc1ccccc1cc2c3 | Acridine | -3.846 | 2 | 179.222 | 0 | 3 | 0 | 12.89 | -3.67 |
Nc2cccc3nc1ccccc1cc23 | 1-aminoacridine | -3.542 | 1 | 194.237 | 1 | 3 | 0 | 38.91 | -4.22 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.