Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated • 1
Datasets:
Compound ID stringlengths 3 49 | ESOL predicted log solubility in mols per litre stringlengths 4 20 | Minimum Degree stringclasses 3
values | Molecular Weight stringlengths 5 18 | Number of H-Bond Donors stringclasses 10
values | Number of Rings stringclasses 9
values | Number of Rotatable Bonds stringclasses 19
values | Polar Surface Area stringlengths 3 18 | measured log solubility in mols per litre stringlengths 3 20 | smiles stringlengths 1 98 | SMILES_original stringlengths 1 98 | SMILES_canonical stringlengths 1 97 | structure_key stringlengths 5 101 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 1.13k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
citral | -2.5789999999999997 | 1 | 152.237 | 0 | 0 | 4 | 17.07 | -2.06 | CC(C)=CCCC(C)=CC(=O) | CC(C)=CCCC(C)=CC(=O) | CC(C)=CCCC(C)=CC=O | ["CC(C)=CCCC(C)=CC=O"] | valid | 0 | esol | esol/delaney-processed.csv | 3 | 1 |
Picene | -6.617999999999999 | 2 | 278.354 | 0 | 5 | 0 | 0.0 | -7.87 | c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43 | c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43 | c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21 | ["c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21"] | valid | 0 | esol | esol/delaney-processed.csv | 4 | 1 |
1-Pentene | -2.01 | 1 | 70.135 | 0 | 0 | 2 | 0.0 | -2.68 | CCCC=C | CCCC=C | C=CCCC | ["C=CCCC"] | valid | 0 | esol | esol/delaney-processed.csv | 13 | 1 |
2-Undecanol | -3.096 | 1 | 172.312 | 1 | 0 | 8 | 20.23 | -2.94 | CCCCCCCCCC(C)O | CCCCCCCCCC(C)O | CCCCCCCCCC(C)O | ["CCCCCCCCCC(C)O"] | valid | 0 | esol | esol/delaney-processed.csv | 20 | 1 |
2,2',3,4,6-PCB | -6.627000000000001 | 1 | 326.437 | 0 | 2 | 1 | 0.0 | -7.43 | Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl | Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl | Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1 | ["Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1"] | valid | 0 | esol | esol/delaney-processed.csv | 21 | 1 |
Lenacil | -3.355 | 1 | 234.29899999999995 | 1 | 3 | 1 | 54.86 | -4.593999999999999 | O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3 | O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3 | O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2 | ["O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2"] | valid | 0 | esol | esol/delaney-processed.csv | 22 | 1 |
1-Heptanol | -1.751 | 1 | 116.204 | 1 | 0 | 5 | 20.23 | -1.81 | CCCCCCCO | CCCCCCCO | CCCCCCCO | ["CCCCCCCO"] | valid | 0 | esol | esol/delaney-processed.csv | 26 | 1 |
1,4-Diethylbenzene | -3.633 | 1 | 134.22199999999998 | 0 | 1 | 2 | 0.0 | -3.75 | CCc1ccc(CC)cc1 | CCc1ccc(CC)cc1 | CCc1ccc(CC)cc1 | ["CCc1ccc(CC)cc1"] | valid | 0 | esol | esol/delaney-processed.csv | 31 | 1 |
1-Methylfluorene | -4.478 | 1 | 180.25000000000003 | 0 | 3 | 0 | 0.0 | -5.22 | Cc1cccc2c1Cc3ccccc32 | Cc1cccc2c1Cc3ccccc32 | Cc1cccc2c1Cc1ccccc1-2 | ["Cc1cccc2c1Cc1ccccc1-2"] | valid | 0 | esol | esol/delaney-processed.csv | 35 | 1 |
1-Iodoheptane | -3.904 | 1 | 226.101 | 0 | 0 | 5 | 0.0 | -4.81 | CCCCCCCI | CCCCCCCI | CCCCCCCI | ["CCCCCCCI"] | valid | 0 | esol | esol/delaney-processed.csv | 40 | 1 |
brompyrazone | -3.005 | 1 | 266.098 | 1 | 2 | 1 | 60.910000000000004 | -3.127 | c1ccccc1n2ncc(N)c(Br)c2(=O) | c1ccccc1n2ncc(N)c(Br)c2(=O) | Nc1cnn(-c2ccccc2)c(=O)c1Br | ["Nc1cnn(-c2ccccc2)c(=O)c1Br"] | valid | 0 | esol | esol/delaney-processed.csv | 48 | 1 |
Bromacil | -3.4189999999999996 | 1 | 261.11899999999997 | 1 | 1 | 2 | 54.86 | -2.523 | CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O | CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O | CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O | ["CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O"] | valid | 0 | esol | esol/delaney-processed.csv | 54 | 1 |
2,2',3,3',5,6-PCB | -7.185 | 1 | 360.88200000000006 | 0 | 2 | 1 | 0.0 | -8.6 | Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl | Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl | Clc1cccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl | ["Clc1cccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl"] | valid | 0 | esol | esol/delaney-processed.csv | 55 | 1 |
1,4-Dimethylnaphthalene | -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0.0 | -4.14 | Cc1ccc(C)c2ccccc12 | Cc1ccc(C)c2ccccc12 | Cc1ccc(C)c2ccccc12 | ["Cc1ccc(C)c2ccccc12"] | valid | 0 | esol | esol/delaney-processed.csv | 58 | 1 |
2,2',3,3',5,5',6,6'-PCB | -8.304 | 1 | 429.77200000000016 | 0 | 2 | 1 | 0.0 | -9.15 | Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl | Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl | Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl | ["Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl"] | valid | 0 | esol | esol/delaney-processed.csv | 61 | 1 |
Triamcinolone | -2.734 | 1 | 394.43900000000014 | 4 | 4 | 2 | 115.06000000000002 | -3.68 | CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO | CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO | CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F | ["CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F"] | valid | 0 | esol | esol/delaney-processed.csv | 63 | 1 |
Benznidazole | -2.3209999999999997 | 1 | 260.253 | 1 | 2 | 5 | 90.06 | -2.81 | O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2 | O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2 | O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 | ["O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1"] | valid | 0 | esol | esol/delaney-processed.csv | 65 | 1 |
Trietazine | -3.233 | 1 | 229.71499999999997 | 1 | 1 | 5 | 53.940000000000005 | -4.06 | CCNc1nc(Cl)nc(n1)N(CC)CC | CCNc1nc(Cl)nc(n1)N(CC)CC | CCNc1nc(Cl)nc(N(CC)CC)n1 | ["CCNc1nc(Cl)nc(N(CC)CC)n1"] | valid | 0 | esol | esol/delaney-processed.csv | 67 | 1 |
Pyrazinamide | -0.674 | 1 | 123.11499999999998 | 1 | 1 | 1 | 68.87 | -0.667 | NC(=O)c1cnccn1 | NC(=O)c1cnccn1 | NC(=O)c1cnccn1 | ["NC(=O)c1cnccn1"] | valid | 0 | esol | esol/delaney-processed.csv | 68 | 1 |
4-methylpteridine | -1.24 | 1 | 146.15299999999996 | 0 | 2 | 0 | 51.56 | -0.466 | Cc1ncnc2nccnc12 | Cc1ncnc2nccnc12 | Cc1ncnc2nccnc12 | ["Cc1ncnc2nccnc12"] | valid | 0 | esol | esol/delaney-processed.csv | 82 | 1 |
Menthone | -2.516 | 1 | 154.253 | 0 | 1 | 1 | 17.07 | -2.35 | CC(C)C1CCC(C)CC1=O | CC(C)C1CCC(C)CC1=O | CC1CCC(C(C)C)C(=O)C1 | ["CC1CCC(C(C)C)C(=O)C1"] | valid | 0 | esol | esol/delaney-processed.csv | 89 | 1 |
2,3-Dichloronitrobenzene | -3.322 | 1 | 192.00100000000003 | 0 | 1 | 1 | 43.14 | -3.48 | O=N(=O)c1c(Cl)c(Cl)ccc1 | O=N(=O)c1c(Cl)c(Cl)ccc1 | O=[N+]([O-])c1cccc(Cl)c1Cl | ["O=[N+]([O-])c1cccc(Cl)c1Cl"] | valid | 0 | esol | esol/delaney-processed.csv | 91 | 1 |
thiamylal | -3.063 | 1 | 254.35500000000002 | 2 | 1 | 5 | 58.2 | -3.46 | CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O | CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O | C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O | ["C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O"] | valid | 0 | esol | esol/delaney-processed.csv | 92 | 1 |
1,3-Dimethylnaphthalene | -4.147 | 1 | 156.22799999999998 | 0 | 2 | 0 | 0.0 | -4.29 | Cc1cc(C)c2ccccc2c1 | Cc1cc(C)c2ccccc2c1 | Cc1cc(C)c2ccccc2c1 | ["Cc1cc(C)c2ccccc2c1"] | valid | 0 | esol | esol/delaney-processed.csv | 95 | 1 |
Deoxycorticosterone | -3.9389999999999996 | 1 | 330.4680000000001 | 1 | 4 | 2 | 54.370000000000005 | -3.45 | CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO | CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12 | ["CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12"] | valid | 0 | esol | esol/delaney-processed.csv | 101 | 1 |
chlorquinox | -4.438 | 1 | 267.93 | 0 | 2 | 0 | 25.78 | -5.43 | c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) | c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) | Clc1c(Cl)c(Cl)c2nccnc2c1Cl | ["Clc1c(Cl)c(Cl)c2nccnc2c1Cl"] | valid | 0 | esol | esol/delaney-processed.csv | 102 | 1 |
o-Nitrophenol | -2.318 | 1 | 139.10999999999999 | 1 | 1 | 1 | 63.37 | -1.74 | Oc1ccccc1N(=O)=O | Oc1ccccc1N(=O)=O | O=[N+]([O-])c1ccccc1O | ["O=[N+]([O-])c1ccccc1O"] | valid | 0 | esol | esol/delaney-processed.csv | 107 | 1 |
Phenol | -1.9909999999999999 | 1 | 94.11299999999999 | 1 | 1 | 0 | 20.23 | 0.0 | c1ccccc1O | c1ccccc1O | Oc1ccccc1 | ["Oc1ccccc1"] | valid | 0 | esol | esol/delaney-processed.csv | 114 | 1 |
Isoquinoline | -2.531 | 2 | 129.16199999999998 | 0 | 2 | 0 | 12.89 | -1.45 | c1ccc2cnccc2c1 | c1ccc2cnccc2c1 | c1ccc2cnccc2c1 | ["c1ccc2cnccc2c1"] | valid | 0 | esol | esol/delaney-processed.csv | 117 | 1 |
Anilofos | -5.106 | 1 | 367.86 | 0 | 1 | 7 | 38.77 | -4.4319999999999995 | COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1 | COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1 | COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C | ["COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C"] | valid | 0 | esol | esol/delaney-processed.csv | 118 | 1 |
Hexylbenzene | -4.22 | 1 | 162.276 | 0 | 1 | 5 | 0.0 | -5.21 | CCCCCCc1ccccc1 | CCCCCCc1ccccc1 | CCCCCCc1ccccc1 | ["CCCCCCc1ccccc1"] | valid | 0 | esol | esol/delaney-processed.csv | 119 | 1 |
m-Nitrophenol | -2.318 | 1 | 139.10999999999999 | 1 | 1 | 1 | 63.37 | -1.01 | Oc1cccc(c1)N(=O)=O | Oc1cccc(c1)N(=O)=O | O=[N+]([O-])c1cccc(O)c1 | ["O=[N+]([O-])c1cccc(O)c1"] | valid | 0 | esol | esol/delaney-processed.csv | 124 | 1 |
1-Decene | -3.781 | 1 | 140.26999999999998 | 0 | 0 | 7 | 0.0 | -5.51 | CCCCCCCCC=C | CCCCCCCCC=C | C=CCCCCCCCC | ["C=CCCCCCCCC"] | valid | 0 | esol | esol/delaney-processed.csv | 125 | 1 |
m-Chloroiodobenzene | -4.3839999999999995 | 1 | 238.45499999999998 | 0 | 1 | 0 | 0.0 | -3.55 | Clc1cccc(I)c1 | Clc1cccc(I)c1 | Clc1cccc(I)c1 | ["Clc1cccc(I)c1"] | valid | 0 | esol | esol/delaney-processed.csv | 139 | 1 |
1-Chloropentane | -2.294 | 1 | 106.596 | 0 | 0 | 3 | 0.0 | -2.73 | CCCCCCl | CCCCCCl | CCCCCCl | ["CCCCCCl"] | valid | 0 | esol | esol/delaney-processed.csv | 154 | 1 |
Butamben | -3.0389999999999997 | 1 | 193.24599999999998 | 1 | 1 | 4 | 52.32 | -3.082 | CCCCOC(=O)c1ccc(N)cc1 | CCCCOC(=O)c1ccc(N)cc1 | CCCCOC(=O)c1ccc(N)cc1 | ["CCCCOC(=O)c1ccc(N)cc1"] | valid | 0 | esol | esol/delaney-processed.csv | 164 | 1 |
Nerol | -2.603 | 1 | 154.253 | 1 | 0 | 4 | 20.23 | -2.46 | CC(C)=CCC/C(C)=C\CO | CC(C)=CCC/C(C)=C\CO | CC(C)=CCC/C(C)=C\CO | ["CC(C)=CCC/C(C)=C\\CO"] | valid | 0 | esol | esol/delaney-processed.csv | 166 | 1 |
2,4'-PCB | -5.142 | 1 | 223.102 | 0 | 2 | 1 | 0.0 | -5.28 | Clc1ccc(cc1)c2ccccc2Cl | Clc1ccc(cc1)c2ccccc2Cl | Clc1ccc(-c2ccccc2Cl)cc1 | ["Clc1ccc(-c2ccccc2Cl)cc1"] | valid | 0 | esol | esol/delaney-processed.csv | 167 | 1 |
Nitroethane | -0.462 | 1 | 75.067 | 0 | 0 | 1 | 43.14 | -0.22 | CCN(=O)=O | CCN(=O)=O | CC[N+](=O)[O-] | ["CC[N+](=O)[O-]"] | valid | 0 | esol | esol/delaney-processed.csv | 169 | 1 |
Meprobamate | -1.376 | 1 | 218.25299999999996 | 2 | 0 | 6 | 104.63999999999999 | -1.807 | CCCC(C)(COC(N)=O)COC(N)=O | CCCC(C)(COC(N)=O)COC(N)=O | CCCC(C)(COC(N)=O)COC(N)=O | ["CCCC(C)(COC(N)=O)COC(N)=O"] | valid | 0 | esol | esol/delaney-processed.csv | 172 | 1 |
pregnenolone | -4.342 | 1 | 316.48500000000007 | 1 | 4 | 1 | 37.3 | -4.65 | CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C | CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C | CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C | ["CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C"] | valid | 0 | esol | esol/delaney-processed.csv | 173 | 1 |
3-Heptanoyloxymethylphenytoin | -4.496 | 1 | 394.471 | 1 | 3 | 9 | 75.71 | -6.301 | O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | ["CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O"] | valid | 0 | esol | esol/delaney-processed.csv | 176 | 1 |
Butabarbital | -1.9580000000000002 | 1 | 212.24899999999997 | 2 | 1 | 3 | 75.27000000000001 | -2.39 | O=C1NC(=O)NC(=O)C1(CC)C(C)CC | O=C1NC(=O)NC(=O)C1(CC)C(C)CC | CCC(C)C1(CC)C(=O)NC(=O)NC1=O | ["CCC(C)C1(CC)C(=O)NC(=O)NC1=O"] | valid | 0 | esol | esol/delaney-processed.csv | 178 | 1 |
3-Methylpentane | -2.6 | 1 | 86.178 | 0 | 0 | 2 | 0.0 | -3.68 | CCC(C)CC | CCC(C)CC | CCC(C)CC | ["CCC(C)CC"] | valid | 0 | esol | esol/delaney-processed.csv | 181 | 1 |
Pyridazine | -0.619 | 2 | 80.08999999999999 | 0 | 1 | 0 | 25.78 | 1.1 | c1ccnnc1 | c1ccnnc1 | c1ccnnc1 | ["c1ccnnc1"] | valid | 0 | esol | esol/delaney-processed.csv | 187 | 1 |
Oxadiazon | -5.265 | 1 | 345.22600000000017 | 0 | 2 | 3 | 57.26 | -5.696000000000001 | CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C | CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C | CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl | ["CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl"] | valid | 0 | esol | esol/delaney-processed.csv | 196 | 1 |
Acrolein | -0.184 | 1 | 56.064 | 0 | 0 | 1 | 17.07 | 0.57 | C=CC=O | C=CC=O | C=CC=O | ["C=CC=O"] | valid | 0 | esol | esol/delaney-processed.csv | 206 | 1 |
6-hydroxyquinoline | -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.120000000000005 | -2.16 | Oc2ccc1ncccc1c2 | Oc2ccc1ncccc1c2 | Oc1ccc2ncccc2c1 | ["Oc1ccc2ncccc2c1"] | valid | 0 | esol | esol/delaney-processed.csv | 208 | 1 |
Fluorobenzene | -2.5140000000000002 | 1 | 96.10399999999998 | 0 | 1 | 0 | 0.0 | -1.8 | Fc1ccccc1 | Fc1ccccc1 | Fc1ccccc1 | ["Fc1ccccc1"] | valid | 0 | esol | esol/delaney-processed.csv | 209 | 1 |
2,2-Dimethylpentane | -2.938 | 1 | 100.20499999999998 | 0 | 0 | 1 | 0.0 | -4.36 | CCCC(C)(C)C | CCCC(C)(C)C | CCCC(C)(C)C | ["CCCC(C)(C)C"] | valid | 0 | esol | esol/delaney-processed.csv | 212 | 1 |
Etoposide (148-167,25mg/ml) | -3.292 | 1 | 588.5620000000001 | 3 | 7 | 5 | 160.83 | -3.571 | COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67 | COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67 | COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O | ["COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O"] | valid | 0 | esol | esol/delaney-processed.csv | 220 | 1 |
Formetanate | -1.8459999999999999 | 1 | 221.26 | 1 | 1 | 3 | 53.93 | -2.34 | CNC(=O)Oc1cccc(N=CN(C)C)c1 | CNC(=O)Oc1cccc(N=CN(C)C)c1 | CNC(=O)Oc1cccc(N=CN(C)C)c1 | ["CNC(=O)Oc1cccc(N=CN(C)C)c1"] | valid | 0 | esol | esol/delaney-processed.csv | 224 | 1 |
Cyclohexanol | -1.261 | 1 | 100.161 | 1 | 1 | 0 | 20.23 | -0.44 | OC1CCCCC1 | OC1CCCCC1 | OC1CCCCC1 | ["OC1CCCCC1"] | valid | 0 | esol | esol/delaney-processed.csv | 231 | 1 |
5-Allyl-5-methylbarbital | -1.013 | 1 | 182.17899999999997 | 2 | 1 | 2 | 75.27000000000001 | -1.16 | O=C1NC(=O)NC(=O)C1(C)CC=C | O=C1NC(=O)NC(=O)C1(C)CC=C | C=CCC1(C)C(=O)NC(=O)NC1=O | ["C=CCC1(C)C(=O)NC(=O)NC1=O"] | valid | 0 | esol | esol/delaney-processed.csv | 232 | 1 |
mannitol | 0.647 | 1 | 182.172 | 6 | 0 | 5 | 121.38000000000001 | 0.06 | OCC(O)C(O)C(O)C(O)CO | OCC(O)C(O)C(O)C(O)CO | OCC(O)C(O)C(O)C(O)CO | ["OCC(O)C(O)C(O)C(O)CO"] | valid | 0 | esol | esol/delaney-processed.csv | 234 | 1 |
2-Decanone | -2.617 | 1 | 156.269 | 0 | 0 | 7 | 17.07 | -3.3 | CCCCCCCCC(=O)C | CCCCCCCCC(=O)C | CCCCCCCCC(C)=O | ["CCCCCCCCC(C)=O"] | valid | 0 | esol | esol/delaney-processed.csv | 245 | 1 |
1,2,4-Trichlorobenzene | -4.083 | 1 | 181.449 | 0 | 1 | 0 | 0.0 | -3.59 | Clc1ccc(Cl)c(Cl)c1 | Clc1ccc(Cl)c(Cl)c1 | Clc1ccc(Cl)c(Cl)c1 | ["Clc1ccc(Cl)c(Cl)c1"] | valid | 0 | esol | esol/delaney-processed.csv | 248 | 1 |
Dimethyl sulfide | -0.758 | 1 | 62.137 | 0 | 0 | 0 | 0.0 | -0.45 | CSC | CSC | CSC | ["CSC"] | valid | 0 | esol | esol/delaney-processed.csv | 252 | 1 |
Phenytoin | -3.057 | 1 | 252.27300000000002 | 2 | 3 | 2 | 58.2 | -4.0969999999999995 | O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 | O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | ["O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1"] | valid | 0 | esol | esol/delaney-processed.csv | 259 | 1 |
7,12-Dimethylbenz(a)anthracene | -6.297000000000001 | 1 | 256.348 | 0 | 4 | 0 | 0.0 | -7.02 | Cc1c2ccccc2c(C)c3ccc4ccccc4c13 | Cc1c2ccccc2c(C)c3ccc4ccccc4c13 | Cc1c2ccccc2c(C)c2c1ccc1ccccc12 | ["Cc1c2ccccc2c(C)c2c1ccc1ccccc12"] | valid | 0 | esol | esol/delaney-processed.csv | 260 | 1 |
Deltamethrin | -7.44 | 1 | 505.20600000000024 | 0 | 3 | 6 | 59.32000000000001 | -8.402000000000001 | CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | ["CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1"] | valid | 0 | esol | esol/delaney-processed.csv | 273 | 1 |
1-Iodonapthalene | -4.888999999999999 | 1 | 254.07000000000002 | 0 | 2 | 0 | 0.0 | -4.55 | Ic1cccc2ccccc12 | Ic1cccc2ccccc12 | Ic1cccc2ccccc12 | ["Ic1cccc2ccccc12"] | valid | 0 | esol | esol/delaney-processed.csv | 276 | 1 |
Ethanethiol | -0.968 | 1 | 62.137 | 1 | 0 | 0 | 0.0 | -0.6 | CCS | CCS | CCS | ["CCS"] | valid | 0 | esol | esol/delaney-processed.csv | 278 | 1 |
5,5-Diisopropylbarbital | -1.942 | 1 | 212.249 | 2 | 1 | 2 | 75.27000000000001 | -2.766 | O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C | O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C | CC(C)C1(C(C)C)C(=O)NC(=O)NC1=O | ["CC(C)C1(C(C)C)C(=O)NC(=O)NC1=O"] | valid | 0 | esol | esol/delaney-processed.csv | 283 | 1 |
Bibenzyl | -4.301 | 2 | 182.266 | 0 | 2 | 3 | 0.0 | -4.62 | C(Cc1ccccc1)c2ccccc2 | C(Cc1ccccc1)c2ccccc2 | c1ccc(CCc2ccccc2)cc1 | ["c1ccc(CCc2ccccc2)cc1"] | valid | 0 | esol | esol/delaney-processed.csv | 287 | 1 |
Chlorimuron-ethyl (ph 7) | -3.719 | 1 | 414.82700000000017 | 1 | 2 | 8 | 127.79 | -4.5760000000000005 | CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2 | CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2 | CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c1nc(Cl)cc(OC)n1 | ["CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c1nc(Cl)cc(OC)n1"] | valid | 0 | esol | esol/delaney-processed.csv | 295 | 1 |
1-Chlorohexane | -2.648 | 1 | 120.623 | 0 | 0 | 4 | 0.0 | -3.12 | CCCCCCCl | CCCCCCCl | CCCCCCCl | ["CCCCCCCl"] | valid | 0 | esol | esol/delaney-processed.csv | 297 | 1 |
1,1-Dichloroethane | -1.5759999999999998 | 1 | 98.96000000000001 | 0 | 0 | 0 | 0.0 | -1.29 | CC(Cl)Cl | CC(Cl)Cl | CC(Cl)Cl | ["CC(Cl)Cl"] | valid | 0 | esol | esol/delaney-processed.csv | 302 | 1 |
Isopropalin | -5.306 | 1 | 309.36600000000004 | 0 | 1 | 8 | 89.51999999999998 | -6.49 | CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O | CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O | CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-] | ["CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]"] | valid | 0 | esol | esol/delaney-processed.csv | 304 | 1 |
trans-1,4-Dimethylcyclohexane | -3.305 | 1 | 112.216 | 0 | 1 | 0 | 0.0 | -4.47 | C/C1CCC(\C)CC1 | C/C1CCC(\C)CC1 | CC1CCC(C)CC1 | ["CC1CCC(C)CC1"] | valid | 0 | esol | esol/delaney-processed.csv | 313 | 1 |
Methyl t-butyl ether | -0.9840000000000001 | 1 | 88.14999999999999 | 0 | 0 | 0 | 9.23 | -0.24 | COC(C)(C)C | COC(C)(C)C | COC(C)(C)C | ["COC(C)(C)C"] | valid | 0 | esol | esol/delaney-processed.csv | 315 | 1 |
adenine | -1.255 | 1 | 135.13 | 2 | 2 | 0 | 80.47999999999999 | -2.12 | Nc1ncnc2nc[nH]c12 | Nc1ncnc2nc[nH]c12 | Nc1ncnc2nc[nH]c12 | ["Nc1ncnc2nc[nH]c12"] | valid | 0 | esol | esol/delaney-processed.csv | 319 | 1 |
Ancymidol | -2.181 | 1 | 256.30499999999995 | 1 | 3 | 4 | 55.24 | -2.596 | COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 | COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 | COc1ccc(C(O)(c2cncnc2)C2CC2)cc1 | ["COc1ccc(C(O)(c2cncnc2)C2CC2)cc1"] | valid | 0 | esol | esol/delaney-processed.csv | 321 | 1 |
phenobarbital | -2.272 | 1 | 232.239 | 2 | 2 | 2 | 75.27000000000001 | -2.322 | CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 | CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | ["CCC1(c2ccccc2)C(=O)NC(=O)NC1=O"] | valid | 0 | esol | esol/delaney-processed.csv | 324 | 1 |
Ethyl pentanoate | -1.899 | 1 | 130.18699999999998 | 0 | 0 | 4 | 26.3 | -1.75 | CCCOC(=O)CCC | CCCOC(=O)CCC | CCCOC(=O)CCC | ["CCCOC(=O)CCC"] | valid | 0 | esol | esol/delaney-processed.csv | 329 | 1 |
2-Isopropyltoluene | -3.585 | 1 | 134.22199999999995 | 0 | 1 | 1 | 0.0 | -3.76 | CC(C)c1ccccc1C | CC(C)c1ccccc1C | Cc1ccccc1C(C)C | ["Cc1ccccc1C(C)C"] | valid | 0 | esol | esol/delaney-processed.csv | 334 | 1 |
2,4-Dimethylpentane | -2.938 | 1 | 100.20499999999998 | 0 | 0 | 2 | 0.0 | -4.26 | CC(C)CC(C)C | CC(C)CC(C)C | CC(C)CC(C)C | ["CC(C)CC(C)C"] | valid | 0 | esol | esol/delaney-processed.csv | 336 | 1 |
Cortisone | -2.8930000000000002 | 1 | 360.45000000000016 | 2 | 4 | 2 | 91.67 | -3.11 | CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO | CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO | CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO | ["CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO"] | valid | 0 | esol | esol/delaney-processed.csv | 341 | 1 |
Ethyl propyl ether | -1.072 | 1 | 88.14999999999999 | 0 | 0 | 3 | 9.23 | -0.66 | CCCOCC | CCCOCC | CCCOCC | ["CCCOCC"] | valid | 0 | esol | esol/delaney-processed.csv | 350 | 1 |
Chlorodibromethane | -2.54 | 1 | 208.28 | 0 | 0 | 0 | 0.0 | -1.9 | ClC(Br)Br | ClC(Br)Br | ClC(Br)Br | ["ClC(Br)Br"] | valid | 0 | esol | esol/delaney-processed.csv | 353 | 1 |
Iodobenzene | -3.8 | 1 | 204.01000000000002 | 0 | 1 | 0 | 0.0 | -3.01 | Ic1ccccc1 | Ic1ccccc1 | Ic1ccccc1 | ["Ic1ccccc1"] | valid | 0 | esol | esol/delaney-processed.csv | 373 | 1 |
butachlor | -4.3469999999999995 | 1 | 311.85300000000007 | 0 | 1 | 9 | 29.54 | -4.19 | CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC | CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC | CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC | ["CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC"] | valid | 0 | esol | esol/delaney-processed.csv | 376 | 1 |
2,3-Dichlorophenol | -3.1439999999999997 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.3 | Oc1cccc(Cl)c1Cl | Oc1cccc(Cl)c1Cl | Oc1cccc(Cl)c1Cl | ["Oc1cccc(Cl)c1Cl"] | valid | 0 | esol | esol/delaney-processed.csv | 377 | 1 |
3-Hexanol | -1.324 | 1 | 102.17699999999999 | 1 | 0 | 3 | 20.23 | -0.8 | CCCC(O)CC | CCCC(O)CC | CCCC(O)CC | ["CCCC(O)CC"] | valid | 0 | esol | esol/delaney-processed.csv | 389 | 1 |
2-Methylanthracene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0.0 | -6.96 | Cc1ccc2cc3ccccc3cc2c1 | Cc1ccc2cc3ccccc3cc2c1 | Cc1ccc2cc3ccccc3cc2c1 | ["Cc1ccc2cc3ccccc3cc2c1"] | valid | 0 | esol | esol/delaney-processed.csv | 391 | 1 |
3-Hexanone | -1.266 | 1 | 100.16099999999999 | 0 | 0 | 3 | 17.07 | -0.83 | CCCC(=O)CC | CCCC(=O)CC | CCCC(=O)CC | ["CCCC(=O)CC"] | valid | 0 | esol | esol/delaney-processed.csv | 396 | 1 |
metharbital | -1.6580000000000001 | 1 | 198.22199999999998 | 1 | 1 | 2 | 66.48 | -2.23 | CCC1(CC)C(=O)NC(=O)N(C)C1=O | CCC1(CC)C(=O)NC(=O)N(C)C1=O | CCC1(CC)C(=O)NC(=O)N(C)C1=O | ["CCC1(CC)C(=O)NC(=O)N(C)C1=O"] | valid | 0 | esol | esol/delaney-processed.csv | 405 | 1 |
p-Nitrophenol | -2.318 | 1 | 139.10999999999999 | 1 | 1 | 1 | 63.37 | -0.74 | Oc1ccc(cc1)N(=O)=O | Oc1ccc(cc1)N(=O)=O | O=[N+]([O-])c1ccc(O)cc1 | ["O=[N+]([O-])c1ccc(O)cc1"] | valid | 0 | esol | esol/delaney-processed.csv | 414 | 1 |
Tetrahydrofurane | -0.62 | 2 | 72.107 | 0 | 1 | 0 | 9.23 | 0.49 | C1CCOC1 | C1CCOC1 | C1CCOC1 | ["C1CCOC1"] | valid | 0 | esol | esol/delaney-processed.csv | 416 | 1 |
2,6-Dinitrotoluene | -2.553 | 1 | 182.135 | 0 | 1 | 2 | 86.28 | -3.0 | Cc1c(cccc1N(=O)=O)N(=O)=O | Cc1c(cccc1N(=O)=O)N(=O)=O | Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-] | ["Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]"] | valid | 0 | esol | esol/delaney-processed.csv | 420 | 1 |
Chlorazine | -3.6630000000000003 | 1 | 257.76899999999995 | 0 | 1 | 6 | 45.150000000000006 | -4.4110000000000005 | CCN(CC)c1nc(Cl)nc(n1)N(CC)CC | CCN(CC)c1nc(Cl)nc(n1)N(CC)CC | CCN(CC)c1nc(Cl)nc(N(CC)CC)n1 | ["CCN(CC)c1nc(Cl)nc(N(CC)CC)n1"] | valid | 0 | esol | esol/delaney-processed.csv | 422 | 1 |
captafol | -4.365 | 1 | 349.06600000000014 | 0 | 2 | 3 | 37.38 | -5.4 | ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O | ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O | O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl | ["O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl"] | valid | 0 | esol | esol/delaney-processed.csv | 423 | 1 |
rhodanine | -0.396 | 1 | 133.197 | 1 | 1 | 0 | 29.1 | -1.77 | C1SC(=S)NC1(=O) | C1SC(=S)NC1(=O) | O=C1CSC(=S)N1 | ["O=C1CSC(=S)N1"] | valid | 0 | esol | esol/delaney-processed.csv | 428 | 1 |
1,2-Dichloroethane | -1.374 | 1 | 98.96000000000001 | 0 | 0 | 1 | 0.0 | -1.06 | ClCCCl | ClCCCl | ClCCCl | ["ClCCCl"] | valid | 0 | esol | esol/delaney-processed.csv | 438 | 1 |
1-Chloro-2-bromoethane | -1.7380000000000002 | 1 | 143.411 | 0 | 0 | 1 | 0.0 | -1.32 | ClCCBr | ClCCBr | ClCCBr | ["ClCCBr"] | valid | 0 | esol | esol/delaney-processed.csv | 440 | 1 |
Chlorobenzene | -2.975 | 1 | 112.55899999999997 | 0 | 1 | 0 | 0.0 | -2.38 | Clc1ccccc1 | Clc1ccccc1 | Clc1ccccc1 | ["Clc1ccccc1"] | valid | 0 | esol | esol/delaney-processed.csv | 444 | 1 |
1-Nonene | -3.427 | 1 | 126.243 | 0 | 0 | 6 | 0.0 | -5.05 | CCCCCCCC=C | CCCCCCCC=C | C=CCCCCCCC | ["C=CCCCCCCC"] | valid | 0 | esol | esol/delaney-processed.csv | 445 | 1 |
allantoin | 0.652 | 1 | 158.117 | 4 | 1 | 1 | 113.32 | -1.6 | NC(=O)NC1NC(=O)NC1=O | NC(=O)NC1NC(=O)NC1=O | NC(=O)NC1NC(=O)NC1=O | ["NC(=O)NC1NC(=O)NC1=O"] | valid | 0 | esol | esol/delaney-processed.csv | 449 | 1 |
Glafenine | -5.052 | 1 | 372.80800000000016 | 3 | 3 | 6 | 91.67999999999999 | -4.571000000000001 | OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 | OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 | O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12 | ["O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12"] | valid | 0 | esol | esol/delaney-processed.csv | 450 | 1 |
1-Chloronapthalene | -4.063 | 1 | 162.61899999999997 | 0 | 2 | 0 | 0.0 | -3.93 | Clc1cccc2ccccc12 | Clc1cccc2ccccc12 | Clc1cccc2ccccc12 | ["Clc1cccc2ccccc12"] | valid | 0 | esol | esol/delaney-processed.csv | 453 | 1 |
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ESOL / Delaney aqueous solubility
ESOL / Delaney aqueous solubility. DeepChem/MoleculeNet release.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-esol", "default")
Where the data comes from
- Original data: published with the original study
- Original study: Delaney. ESOL: Estimating Aqueous Solubility Directly from Molecular Structure (2004)
- Redistributed by: MoleculeNet (DeepChem) (dataset page)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
default |
full | 1,128 | measured log solubility in mols per litre Aqueous solubility (regression; log10(mol/L)) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
- experiment: Labels are measured in a lab.
- many sources: Compiled from several labs or papers, whose protocols differ.
- all structures readable: All 1,128 SMILES were read with RDKit.
- 19.3% undefined stereo: 19.3% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 2 stereoisomer sets agree: Found 2 groups of molecules that differ only in stereochemistry. Their values agree.
- 1,117 labeled molecules: 1,117 molecules have a label.
- 94.6% agree with aqsoldb: Aqueous solubility: of 1,099 molecules in both datasets, 94.6% agree within ±0.5 log10(mol/L) (mean difference 0.09, r = 0.99).
- 93.8% agree with opera_ws: Aqueous solubility: of 1,007 molecules in both datasets, 93.8% agree within ±0.5 log10(mol/L) (mean difference 0.11, r = 0.99).
- no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.
Dataset notes
- The ESOL predicted-solubility column is an existing model prediction, not a second experimental target. Different mirrors may contain standardized structures or different row counts.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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