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 |
|---|---|---|---|---|---|---|---|---|---|
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl | Methoxychlor | -5.538 | 1 | 345.653 | 0 | 2 | 4 | 18.46 | -6.89 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | DDD | -6.008 | 1 | 320.046 | 0 | 2 | 3 | 0 | -7.2 |
c1ccccc1C(O)c2ccccc2 | benzhydrol | -3.033 | 1 | 184.238 | 1 | 2 | 2 | 20.23 | -2.55 |
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl | Dicofol | -6.268 | 1 | 370.49 | 1 | 2 | 2 | 20.23 | -5.666 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl | O,P'-DDD | -6.008 | 1 | 320.046 | 0 | 2 | 3 | 0 | -6.51 |
c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C | chloropropylate | -5.093 | 1 | 339.218 | 1 | 2 | 4 | 46.53 | -4.53 |
CN(C)C(=O)C(c1ccccc1)c2ccccc2 | diphenamid | -3.147 | 1 | 239.318 | 0 | 2 | 3 | 20.31 | -2.98 |
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl | DDT | -6.638 | 1 | 354.491 | 0 | 2 | 2 | 0 | -7.15 |
C(c1ccccc1)c2ccccc2 | Diphenylmethane | -4.09 | 2 | 168.239 | 0 | 2 | 2 | 0 | -4.08 |
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 | bromopropylate | -5.833 | 1 | 428.12 | 1 | 2 | 4 | 46.53 | -4.93 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | P,P'-DDD | -6.008 | 1 | 320.046 | 0 | 2 | 3 | 0 | -7.2 |
Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O | Dichlorophen | -4.924 | 1 | 269.127 | 2 | 2 | 2 | 40.46 | -3.953 |
CC(C)C1CCC(C)CC1O | menthol | -2.782 | 1 | 156.269 | 1 | 1 | 1 | 20.23 | -2.53 |
OC1CCCCC1 | Cyclohexanol | -1.261 | 1 | 100.161 | 1 | 1 | 0 | 20.23 | -0.44 |
CCSC(=O)N(CC)C1CCCCC1 | cycloate | -3.35 | 1 | 215.362 | 0 | 1 | 3 | 20.31 | -3.4 |
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl | Lindane | -4.009 | 1 | 290.832 | 0 | 1 | 0 | 0 | -4.64 |
C/C1CCC(\C)CC1 | trans-1,4-Dimethylcyclohexane | -3.305 | 1 | 112.216 | 0 | 1 | 0 | 0 | -4.47 |
C1CCCCC1 | Cyclohexane | -2.477 | 2 | 84.162 | 0 | 1 | 0 | 0 | -3.1 |
CC1CCCCC1 | Methylcyclohexane | -2.891 | 1 | 98.189 | 0 | 1 | 0 | 0 | -3.85 |
C/C1CCCCC1\C | cis-1,2-Dimethylcyclohexane | -3.305 | 1 | 112.216 | 0 | 1 | 0 | 0 | -4.3 |
CCC1CCCCC1 | Ethylcyclohexane | -3.245 | 1 | 112.216 | 0 | 1 | 1 | 0 | -4.25 |
OC1C(O)C(O)C(O)C(O)C1O | d-inositol | -0.887 | 1 | 180.156 | 6 | 1 | 0 | 121.38 | 0.35 |
Cc1ncnc2nccnc12 | 4-methylpteridine | -1.24 | 1 | 146.153 | 0 | 2 | 0 | 51.56 | -0.466 |
Oc2ncc1nccnc1n2 | 2-hydroxypteridine | -1.404 | 1 | 148.125 | 1 | 2 | 0 | 71.79 | -1.947 |
COc2cnc1ncncc1n2 | 6-methoxypteridine | -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -1.139 |
COc1ncnc2nccnc12 | 4-methoxypteridine | -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -1.11 |
COc2ncc1nccnc1n2 | 2-methoxypteridine | -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -1.11 |
Cc2ncc1nccnc1n2 | 2-methylpteridine | -1.24 | 1 | 146.153 | 0 | 2 | 0 | 51.56 | -0.12 |
Cc2cnc1cncnc1n2 | 7-methylpteridine | -1.24 | 1 | 146.153 | 0 | 2 | 0 | 51.56 | -0.854 |
COc2cnc1cncnc1n2 | 7-methoxypteridine | -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -0.91 |
c2cnc1ncncc1n2 | Pteridine | -0.906 | 2 | 132.126 | 0 | 2 | 0 | 51.56 | 0.02 |
CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO | Triamcinolone | -2.734 | 1 | 394.439 | 4 | 4 | 2 | 115.06 | -3.68 |
CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O | triamcinolone diacetate | -3.876 | 1 | 478.513 | 2 | 4 | 4 | 127.2 | -4.13 |
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO | Prednisolone | -2.974 | 1 | 360.45 | 3 | 4 | 2 | 94.83 | -3.18 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | Dexamethasone | -3.4 | 1 | 392.467 | 3 | 4 | 2 | 94.83 | -3.59 |
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C | prednisolone acetate | -3.507 | 1 | 402.487 | 2 | 4 | 3 | 100.9 | -4.37 |
CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO | Betamethasone-17-valerate | -5.062 | 1 | 476.585 | 2 | 4 | 6 | 100.9 | -4.71 |
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | Flumethasone | -3.539 | 1 | 410.457 | 3 | 4 | 2 | 94.83 | -5.613 |
CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O | dexamethasone acetate | -3.933 | 1 | 434.504 | 2 | 4 | 3 | 100.9 | -4.9 |
CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14 | Fluoromethalone | -3.507 | 1 | 376.468 | 2 | 4 | 1 | 74.6 | -4.099 |
O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | 3-Hexanoyloxymethylphenyltoin | -4.153 | 1 | 380.444 | 1 | 3 | 8 | 75.71 | -5.886 |
O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | 3-Octanoyloxymethylphenytoin | -4.84 | 1 | 408.498 | 1 | 3 | 10 | 75.71 | -6.523 |
O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | 3-Heptanoyloxymethylphenytoin | -4.496 | 1 | 394.471 | 1 | 3 | 9 | 75.71 | -6.301 |
O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 | Phenytoin | -3.057 | 1 | 252.273 | 2 | 3 | 2 | 58.2 | -4.097 |
O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | 3-Pentanoyloxymethylphenytoin | -3.81 | 1 | 366.417 | 1 | 3 | 7 | 75.71 | -4.678 |
O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3 | 3-Ethanoyloxymethylphenytoin | -2.723 | 1 | 324.336 | 1 | 3 | 4 | 75.71 | -4.47 |
O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | 3-Propanoyloxymethylphenytoin | -3.128 | 1 | 338.363 | 1 | 3 | 5 | 75.71 | -4.907 |
O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | 3-Butanoyloxymethylphenytoin | -3.469 | 1 | 352.39 | 1 | 3 | 6 | 75.71 | -5.071 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2 | Cyfluthrin | -6.84 | 1 | 434.294 | 0 | 3 | 6 | 59.32 | -7.337 |
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | Deltamethrin | -7.44 | 1 | 505.206 | 0 | 3 | 6 | 59.32 | -8.402 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | Cypermethrin | -6.775 | 1 | 416.304 | 0 | 3 | 6 | 59.32 | -8.017 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2 | Permethrin | -7.129 | 1 | 391.294 | 0 | 3 | 6 | 35.53 | -6.291 |
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | Cyhalothrin | -6.905 | 1 | 449.856 | 0 | 3 | 6 | 59.32 | -8.176 |
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | Fenpropathrin | -6.15 | 1 | 349.43 | 0 | 3 | 5 | 59.32 | -6.025 |
CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C | phenothrin | -6.763 | 1 | 350.458 | 0 | 3 | 6 | 35.53 | -5.24 |
CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O | Bromacil | -3.419 | 1 | 261.119 | 1 | 1 | 2 | 54.86 | -2.523 |
Cc1c[nH]c(=O)[nH]c1=O | thymine | -0.78 | 1 | 126.115 | 2 | 1 | 0 | 65.72 | -1.506 |
Fc1c[nH]c(=O)[nH]c1=O | 5-fluorouracil | -0.792 | 1 | 130.078 | 2 | 1 | 0 | 65.72 | -1.077 |
O=c1cc[nH]c(=O)[nH]1 | uracil | -0.441 | 1 | 112.088 | 2 | 1 | 0 | 65.72 | -1.488 |
CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O | Sparsomycin (3,8mg/ml) | -1.57 | 1 | 361.445 | 4 | 1 | 8 | 132.12 | -1.981 |
Cn1ccc(=O)[nH]c1=O | 1-methyluracil | -0.375 | 1 | 126.115 | 1 | 1 | 0 | 54.86 | -0.807 |
Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C | Terbacil | -3.033 | 1 | 216.668 | 1 | 1 | 0 | 54.86 | -2.484 |
OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O | Oxazepam | -3.517 | 1 | 286.718 | 2 | 3 | 1 | 61.69 | -3.952 |
CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O | Nimetazepam | -3.557 | 1 | 295.298 | 0 | 3 | 2 | 75.81 | -3.796 |
O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O | Nitrazepam | -3.473 | 1 | 281.271 | 1 | 3 | 2 | 84.6 | -3.796 |
Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O | Clonazepam | -3.707 | 1 | 315.716 | 1 | 3 | 2 | 84.6 | -3.499 |
CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23 | Diazepam | -4.05 | 1 | 284.746 | 0 | 3 | 1 | 32.67 | -3.754 |
OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O | Lorazepam | -3.75 | 1 | 321.163 | 2 | 3 | 1 | 61.69 | -3.604 |
CCN2c1ncccc1N(C)C(=O)c3cccnc23 | Reverse Transcriptase inhibitor 1 | -2.794 | 1 | 254.293 | 0 | 3 | 1 | 49.33 | -2.62 |
CCN2c1ncccc1N(CC)C(=O)c3cccnc23 | RTI 2 | -3.125 | 1 | 268.32 | 0 | 3 | 2 | 49.33 | -2.86 |
CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 | RTI 13 | -4.45 | 1 | 322.29 | 1 | 3 | 1 | 58.12 | -4.207 |
CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 | RTI 6 | -3.335 | 1 | 313.361 | 2 | 3 | 4 | 81.59 | -3.36 |
CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 | RTI 12 | -3.446 | 1 | 288.738 | 0 | 3 | 1 | 49.33 | -4.114 |
CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 | RTI 15 | -3.891 | 1 | 268.32 | 1 | 3 | 1 | 58.12 | -4.554 |
Nc3ccc2cc1ccccc1cc2c3 | 2-aminoanthracene | -3.789 | 1 | 193.249 | 1 | 3 | 0 | 26.02 | -5.17 |
Cc1c2ccccc2c(C)c3ccccc13 | 9,10-Dimethylanthracene | -5.228 | 1 | 206.288 | 0 | 3 | 0 | 0 | -6.57 |
c3ccc2c(O)c1ccccc1cc2c3 | 9-anthrol | -4.148 | 1 | 194.233 | 1 | 3 | 0 | 20.23 | -4.73 |
Cc1ccc2cc3ccccc3cc2c1 | 2-Methylanthracene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -6.96 |
Cc1c2ccccc2cc3ccccc13 | 9-Methylanthracene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -5.89 |
c1ccc2cc3ccccc3cc2c1 | Anthracene | -4.518 | 2 | 178.234 | 0 | 3 | 0 | 0 | -6.35 |
Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2 | Nitrofen | -5.361 | 1 | 284.098 | 0 | 2 | 3 | 52.37 | -5.46 |
CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2 | Fenoxycarb | -4.662 | 1 | 301.342 | 1 | 2 | 7 | 56.79 | -4.7 |
COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2 | Difenoxuron | -3.928 | 1 | 286.331 | 1 | 2 | 4 | 50.8 | -4.16 |
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl | Triclosan | -5.645 | 1 | 289.545 | 1 | 2 | 2 | 29.46 | -4.46 |
CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2 | Chloroxuron | -4.477 | 1 | 290.75 | 1 | 2 | 3 | 41.57 | -4.89 |
O(c1ccccc1)c2ccccc2 | Diphenyl ether | -4.254 | 2 | 170.211 | 0 | 2 | 2 | 9.23 | -3.96 |
c1ccc2c(c1)ccc3c4ccccc4ccc23 | Chrysene | -5.568 | 2 | 228.294 | 0 | 4 | 0 | 0 | -8.057 |
Cc1cc2c3ccccc3ccc2c4ccccc14 | 6-Methylchrysene | -5.931 | 1 | 242.321 | 0 | 4 | 0 | 0 | -6.57 |
Nc3cc2c1ccccc1ccc2c4ccccc34 | 6-aminochrysene | -4.849 | 1 | 243.309 | 1 | 4 | 0 | 26.02 | -6.2 |
c1cccc2c3c(C)cc4ccccc4c3ccc12 | 5-Methylchrysene | -5.931 | 1 | 242.321 | 0 | 4 | 0 | 0 | -6.59 |
Cc1c(C)c2c3ccccc3ccc2c4ccccc14 | 5,6-Dimethylchrysene | -6.265 | 1 | 256.348 | 0 | 4 | 0 | 0 | -7.01 |
c2c(C)cc1nc(C)ccc1c2 | 2,7-dimethylquinoline | -3.342 | 1 | 157.216 | 0 | 2 | 0 | 12.89 | -1.94 |
Oc2ccc1ncccc1c2 | 6-hydroxyquinoline | -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.12 | -2.16 |
Oc1cccc2ncccc12 | 5-hydroxyquinoline | -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.12 | -2.54 |
Oc1cccc2cccnc12 | 8-quinolinol | -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.12 | -2.42 |
c1ccc2ncccc2c1 | Quinoline | -2.663 | 2 | 129.162 | 0 | 2 | 0 | 12.89 | -1.3 |
CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C | Diazinon | -3.989 | 1 | 304.352 | 0 | 1 | 7 | 53.47 | -3.64 |
CCCCc1c(C)nc(nc1O)N(C)C | dimethirimol | -3.57 | 1 | 209.293 | 1 | 1 | 4 | 49.25 | -2.24 |
c1cncnc1 | Pyrimidine | -0.884 | 2 | 80.09 | 0 | 1 | 0 | 25.78 | 1.1 |
CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C | Pirimicarb | -2.34 | 1 | 238.291 | 0 | 1 | 2 | 58.56 | -1.95 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.