FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models
Paper • 2508.01055 • Published
question stringlengths 283 7.88k | answer stringlengths 3 23 | target_smiles stringlengths 5 292 | target_mapped_smiles stringlengths 23 1.17k | ref_smiles stringlengths 5 316 | ref_mapped_smiles stringlengths 23 1.17k | target_diff stringlengths 8 652 | ref_diff stringlengths 8 566 | disconnect_list stringlengths 2 617 | connect_dict stringlengths 2 6.1k | target_label stringlengths 3 23 | ref_label stringlengths 3 23 | property_name stringclasses 58
values | type stringclasses 9
values | dataset stringclasses 10
values | task_num stringclasses 27
values | split stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
For a molecule whose SMILES with atom number is [Cl:0][c:1]1[cH:2][c:3]([Cl:4])[c:5](-[c:6]2[c:7]([Cl:8])[cH:9][cH:10][cH:11][c:12]2[Cl:13])[c:14]([Cl:15])[cH:16]1, its label for the property of log-scale water solubility in mols per litre is -7.32.
After modifying the molecule by removing the following functional gr... | False | Clc1cc(Cl)c(-c2c(Cl)cccc2Cl)c(Cl)c1 | [Cl:0][c:1]1[cH:2][c:3]([Cl:4])[c:5](-[c:6]2[c:7]([Cl:8])[cH:9][cH:10][cH:11][c:12]2[Cl:13])[c:14]([Cl:15])[cH:16]1 | Clc1cccc(Cl)c1-c1c(Cl)cccc1Cl | [Cl:0][c:1]1[cH:2][cH:3][cH:4][c:5]([Cl:6])[c:7]1-[c:8]1[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]1[Cl:15] | [[['Arylchloride', 1, [[0]]]], []] | [[], []] | [['Arylchloride', [[0]]]] | {} | -7.32 | -7.39 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13], its label for the property of log-scale water solubility in mols per litre is -7.96.
After modifying the molecule by adding the following functional groups:
* adding... | False | CCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13] | CCCCCCCCCCCCCCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH3:25] | [[], []] | [[], [['C12 alkane', 1, [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]]]]] | [] | {'C12 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11])': [[11, 0, 'target molecule']]} | -7.96 | -8.334 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13], its label for the property of log-scale water solubility in mols per litre is -7.96.
After modifying the molecule by removing the following functional groups:
* remo... | True | CCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13] | CCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8] | [[], [['C5 alkane', 1, [[0, 1, 2, 3, 4]]]]] | [[], []] | [['C5 alkane', [[0, 1, 2, 3, 4]]]] | {} | -7.96 | -5.88 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13], its label for the property of log-scale water solubility in mols per litre is -7.96.
After modifying the molecule by removing the following functional groups:
* remo... | True | CCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13] | CCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6] | [[], [['C7 alkane', 1, [[0, 1, 2, 3, 4, 5, 6]]]]] | [[], []] | [['C7 alkane', [[0, 1, 2, 3, 4, 5, 6]]]] | {} | -7.96 | -4.53 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13], its label for the property of log-scale water solubility in mols per litre is -7.96.
After modifying the molecule by removing the following functional groups:
* remo... | True | CCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13] | CCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7] | [[], [['C6 alkane', 1, [[0, 1, 2, 3, 4, 5]]]]] | [[], []] | [['C6 alkane', [[0, 1, 2, 3, 4, 5]]]] | {} | -7.96 | -5.24 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13], its label for the property of log-scale water solubility in mols per litre is -7.96.
After modifying the molecule by removing the following functional groups:
* remo... | True | CCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13] | CCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH3:5] | [[], [['C8 alkane', 1, [[0, 1, 2, 3, 4, 5, 6, 7]]]]] | [[], []] | [['C8 alkane', [[0, 1, 2, 3, 4, 5, 6, 7]]]] | {} | -7.96 | -3.84 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13], its label for the property of log-scale water solubility in mols per litre is -7.96.
After modifying the molecule by adding the following functional groups:
* adding... | False | CCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13] | CCCCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH3:15] | [[], []] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [] | {'C2 alkane ([CH3:0][CH2:1])': [[1, 0, 'target molecule']]} | -7.96 | -8.4 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13], its label for the property of log-scale water solubility in mols per litre is -7.96.
After modifying the molecule by adding the following functional groups:
* adding... | False | CCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13] | CCCCCCCCCCCCCCCCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH3:19] | [[], []] | [[], [['C6 alkane', 1, [[0, 1, 2, 3, 4, 5]]]]] | [] | {'C6 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5])': [[5, 0, 'target molecule']]} | -7.96 | -8.172 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[OH:11], its label for the property of log-scale water solubility in mols per litre is -2.94.
After modifying the molecule by removing the following functional groups:
* removing C4 alkane a... | True | CCCCCCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[OH:11] | CCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH:5]([CH3:6])[OH:7] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [[], []] | [['C4 alkane', [[0, 1, 2, 3]]]] | {} | -2.94 | -1.55 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[OH:11], its label for the property of log-scale water solubility in mols per litre is -2.94.
After modifying the molecule by removing the following functional groups:
* removing C2 alkane a... | True | CCCCCCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[OH:11] | CCCCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[OH:9] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -2.94 | -2.74 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[OH:11], its label for the property of log-scale water solubility in mols per litre is -2.94.
After modifying the molecule by removing the following functional groups:
* removing C5 alkane a... | True | CCCCCCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[OH:11] | CCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH:4]([CH3:5])[OH:6] | [[], [['C5 alkane', 1, [[0, 1, 2, 3, 4]]]]] | [[], []] | [['C5 alkane', [[0, 1, 2, 3, 4]]]] | {} | -2.94 | -0.89 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[OH:11], its label for the property of log-scale water solubility in mols per litre is -2.94.
After modifying the molecule by removing the following functional groups:
* removing C3 alkane a... | True | CCCCCCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[OH:11] | CCCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]([CH3:7])[OH:8] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[], []] | [['C3 alkane', [[0, 1, 2]]]] | {} | -2.94 | -2.09 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [Cl:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[c:6]([Cl:7])[cH:8][cH:9][c:10]([Cl:11])[c:12]2[Cl:13])[c:14]([Cl:15])[cH:16]1, its label for the property of log-scale water solubility in mols per litre is -7.43.
After modifying the molecule by adding the following functional grou... | False | Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1 | [Cl:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[c:6]([Cl:7])[cH:8][cH:9][c:10]([Cl:11])[c:12]2[Cl:13])[c:14]([Cl:15])[cH:16]1 | Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1 | [Cl:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[c:6]([Cl:7])[c:8]([Cl:9])[c:10]([Cl:11])[c:12]([Cl:13])[c:14]2[Cl:15])[c:16]([Cl:17])[cH:18]1 | [[], []] | [[['Arylchloride', 2, [[11], [13]]]], []] | [] | {'Arylchloride ([Cl:13])': [[13, 8, 'target molecule']], 'Arylchloride ([Cl:11])': [[11, 9, 'target molecule']]} | -7.43 | -7.92 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(0,)]
Does the pro... | True | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -1.81 | -1.24 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by adding the following functional groups:
* adding C9 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4]... | False | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCCCCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][OH:16] | [[], []] | [[], [['C9 alkane', 1, [[0, 1, 2, 3, 4, 5, 6, 7, 8]]]]] | [] | {'C9 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8])': [[8, 0, 'target molecule']]} | -1.81 | -7.0 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:0]) by connecting its position... | False | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][OH:8] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -1.81 | -2.39 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by removing the following functional groups:
* removing C2 alkane at position [(0, 1)]
Does the p... | True | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][OH:5] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -1.81 | -0.6000000000000001 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by removing the following functional groups:
* removing C3 alkane at position [(0, 1, 2)]
Does th... | True | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][OH:4] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[], []] | [['C3 alkane', [[0, 1, 2]]]] | {} | -1.81 | 0.0 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH3:0][CH2:1]) by connecting its p... | False | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][OH:9] | [[], []] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [] | {'C2 alkane ([CH3:0][CH2:1])': [[1, 0, 'target molecule']]} | -1.81 | -3.01 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by adding the following functional groups:
* adding C7 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4]... | False | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][OH:14] | [[], []] | [[], [['C7 alkane', 1, [[0, 1, 2, 3, 4, 5, 6]]]]] | [] | {'C7 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6])': [[6, 0, 'target molecule']]} | -1.81 | -5.84 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by adding the following functional groups:
* adding C11 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4... | False | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCCCCCCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][OH:18] | [[], []] | [[], [['C11 alkane', 1, [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]]]]] | [] | {'C11 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10])': [[10, 0, 'target molecule']]} | -1.81 | -8.4 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by adding the following functional groups:
* adding C5 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4]... | False | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][OH:12] | [[], []] | [[], [['C5 alkane', 1, [[0, 1, 2, 3, 4]]]]] | [] | {'C5 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4])': [[4, 0, 'target molecule']]} | -1.81 | -4.8 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by adding the following functional groups:
* adding C8 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4]... | False | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCCCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][OH:15] | [[], []] | [[], [['C8 alkane', 1, [[0, 1, 2, 3, 4, 5, 6, 7]]]]] | [] | {'C8 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7])': [[7, 0, 'target molecule']]} | -1.81 | -6.35 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7], its label for the property of log-scale water solubility in mols per litre is -1.81.
After modifying the molecule by adding the following functional groups:
* adding C3 alkane ([CH3:0][CH2:1][CH2:2]) by connectin... | False | CCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][OH:7] | CCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][OH:10] | [[], []] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [] | {'C3 alkane ([CH3:0][CH2:1][CH2:2])': [[2, 0, 'target molecule']]} | -1.81 | -3.63 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10], its label for the property of log-scale water solubility in mols per litre is -3.17.
After modifying the molecule by removing the following functional groups:
* removing C2 alkane at position ... | True | CCCCCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10] | CCCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH3:8] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -3.17 | -1.87 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10], its label for the property of log-scale water solubility in mols per litre is -3.17.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH3:0][CH2:1])... | False | CCCCCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10] | CCCCCCCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:9](=[O:10])[O:11][CH3:12] | [[], []] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [] | {'C2 alkane ([CH3:0][CH2:1])': [[1, 0, 'target molecule']]} | -3.17 | -4.69 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10], its label for the property of log-scale water solubility in mols per litre is -3.17.
After modifying the molecule by removing the following functional groups:
* removing C3 alkane at position ... | True | CCCCCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10] | CCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH3:7] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[], []] | [['C3 alkane', [[0, 1, 2]]]] | {} | -3.17 | -1.34 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10], its label for the property of log-scale water solubility in mols per litre is -3.17.
After modifying the molecule by adding the following functional groups:
* adding C4 alkane ([CH3:0][CH2:1][... | False | CCCCCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10] | CCCCCCCCCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:11](=[O:12])[O:13][CH3:14] | [[], []] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [] | {'C4 alkane ([CH3:0][CH2:1][CH2:2][CH2:3])': [[3, 0, 'target molecule']]} | -3.17 | -4.69 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10], its label for the property of log-scale water solubility in mols per litre is -3.17.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:0]) by con... | False | CCCCCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH3:10] | CCCCCCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH3:11] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -3.17 | -3.38 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][CH3:7])[cH:8][cH:9]1, its label for the property of log-scale water solubility in mols per litre is -3.75.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(7,)]
D... | True | CCc1ccc(CC)cc1 | [CH3:0][CH2:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][CH3:7])[cH:8][cH:9]1 | CCc1ccc(C)cc1 | [CH3:0][CH2:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[cH:7][cH:8]1 | [[], [['C1 alkane', 1, [[7]]]]] | [[], []] | [['C1 alkane', [[7]]]] | {} | -3.75 | -3.11 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][I:7], its label for the property of log-scale water solubility in mols per litre is -4.81.
After modifying the molecule by removing the following functional groups:
* removing C3 alkane at position [(0, 1, 2)]
Does the... | True | CCCCCCCI | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][I:7] | CCCCI | [CH3:0][CH2:1][CH2:2][CH2:3][I:4] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[], []] | [['C3 alkane', [[0, 1, 2]]]] | {} | -4.8100000000000005 | -2.96 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1, its label for the property of log-scale water solubility in mols per litre is -1.655.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at ... | False | O=C1NC(=O)C2(CCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1 | O=C1NC(=O)C2(CC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7]2)[C:8](=[O:9])[NH:10]1 | [[], [['C1 alkane', 1, [[8]]]]] | [[], []] | [['C1 alkane', [[8]]]] | {} | -1.655 | -1.8860000000000001 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1, its label for the property of log-scale water solubility in mols per litre is -1.655.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH2:9... | False | O=C1NC(=O)C2(CCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1 | O=C1NC(=O)C2(CCCCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]2)[C:11](=[O:12])[NH:13]1 | [[], []] | [[], [['C2 alkane', 1, [[9, 10]]]]] | [] | {'C2 alkane ([CH2:9][CH2:10])': [[9, 6, 'target molecule'], [10, 5, 'target molecule']]} | -1.655 | -3.06 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1, its label for the property of log-scale water solubility in mols per litre is -1.655.
After modifying the molecule by adding the following functional groups:
* adding C3 alkane ([CH2:9... | False | O=C1NC(=O)C2(CCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1 | O=C1NC(=O)C2(CCCCCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[C:12](=[O:13])[NH:14]1 | [[], []] | [[], [['C3 alkane', 1, [[9, 10, 11]]]]] | [] | {'C3 alkane ([CH2:9][CH2:10][CH2:11])': [[9, 6, 'target molecule'], [11, 5, 'target molecule']]} | -1.655 | -3.168 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1, its label for the property of log-scale water solubility in mols per litre is -1.655.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH2:9... | False | O=C1NC(=O)C2(CCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1 | O=C1NC(=O)C2(CCCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8][CH2:9]2)[C:10](=[O:11])[NH:12]1 | [[], []] | [[], [['C1 alkane', 1, [[9]]]]] | [] | {'C1 alkane ([CH2:9])': [[9, 6, 'target molecule'], [9, 5, 'target molecule']]} | -1.655 | -2.349 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1, its label for the property of log-scale water solubility in mols per litre is -1.655.
After modifying the molecule by adding the following functional groups:
* adding C4 alkane ([CH2:9... | False | O=C1NC(=O)C2(CCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8]2)[C:9](=[O:10])[NH:11]1 | O=C1NC(=O)C2(CCCCCCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[C:13](=[O:14])[NH:15]1 | [[], []] | [[], [['C4 alkane', 1, [[9, 10, 11, 12]]]]] | [] | {'C4 alkane ([CH2:9][CH2:10][CH2:11][CH2:12])': [[9, 6, 'target molecule'], [12, 5, 'target molecule']]} | -1.655 | -2.982 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH:5]([CH3:6])[OH:7], its label for the property of log-scale water solubility in mols per litre is -1.55.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH3:0][CH2:1]) by connecting its ... | False | CCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH:5]([CH3:6])[OH:7] | CCCCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[OH:9] | [[], []] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [] | {'C2 alkane ([CH3:0][CH2:1])': [[1, 0, 'target molecule']]} | -1.55 | -2.74 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH:5]([CH3:6])[OH:7], its label for the property of log-scale water solubility in mols per litre is -1.55.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(0,)]
Does the pr... | True | CCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH:5]([CH3:6])[OH:7] | CCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH:4]([CH3:5])[OH:6] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -1.55 | -0.89 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH:5]([CH3:6])[OH:7], its label for the property of log-scale water solubility in mols per litre is -1.55.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:0]) by connecting its positio... | False | CCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH:5]([CH3:6])[OH:7] | CCCCCCC(C)O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]([CH3:7])[OH:8] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -1.55 | -2.09 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7], its label for the property of log-scale water solubility in mols per litre is -3.66.
After modifying the molecule by removing the following functional groups:
* removing C2 alkane at position [(6, 7)]
Does the pr... | True | C#CCCCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7] | C#CCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH3:5] | [[], [['C2 alkane', 1, [[6, 7]]]]] | [[], []] | [['C2 alkane', [[6, 7]]]] | {} | -3.66 | -2.36 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7], its label for the property of log-scale water solubility in mols per litre is -3.66.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:8]) by connecting its position ... | False | C#CCCCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7] | C#CCCCCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8] | [[], []] | [[], [['C1 alkane', 1, [[8]]]]] | [] | {'C1 alkane ([CH3:8])': [[8, 7, 'target molecule']]} | -3.66 | -4.24 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8], its label for the property of log-scale water solubility in mols per litre is -2.25.
After modifying the molecule by adding the following functional groups:
* adding C4 alkane ([CH3:0][CH2:1][CH2:2][CH2:3]) ... | False | CCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8] | CCCCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12] | [[], []] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [] | {'C4 alkane ([CH3:0][CH2:1][CH2:2][CH2:3])': [[3, 0, 'target molecule']]} | -2.25 | -3.8 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8], its label for the property of log-scale water solubility in mols per litre is -2.25.
After modifying the molecule by adding the following functional groups:
* adding C5 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][C... | False | CCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8] | CCCCCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:9](=[O:10])[O:11][CH2:12][CH3:13] | [[], []] | [[], [['C5 alkane', 1, [[0, 1, 2, 3, 4]]]]] | [] | {'C5 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4])': [[4, 0, 'target molecule']]} | -2.25 | -4.1 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8], its label for the property of log-scale water solubility in mols per litre is -2.25.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(0,)]
Does th... | True | CCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8] | CCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][C:3](=[O:4])[O:5][CH2:6][CH3:7] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -2.25 | -1.3599999999999999 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8], its label for the property of log-scale water solubility in mols per litre is -2.25.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH3:0][CH2:1]) by connecting ... | False | CCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8] | CCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][CH3:10] | [[], []] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [] | {'C2 alkane ([CH3:0][CH2:1])': [[1, 0, 'target molecule']]} | -2.25 | -2.74 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27], its label for the property of log-scale water solubility in mols per li... | False | CCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27] | CCCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][N:11]1[C:12](=[O:13])[NH:14][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:28]1=[O:29] | [[], []] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [] | {'C2 alkane ([CH3:0][CH2:1])': [[1, 0, 'target molecule']]} | -5.886 | -6.523 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27], its label for the property of log-scale water solubility in mols per li... | False | CCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27] | CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][N:10]1[C:11](=[O:12])[NH:13][C:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[C:27]1=[O:28] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -5.886 | -6.301 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27], its label for the property of log-scale water solubility in mols per li... | True | CCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27] | CCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][N:8]1[C:9](=[O:10])[NH:11][C:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[C:25]1=[O:26] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -5.886 | -4.678 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27], its label for the property of log-scale water solubility in mols per li... | True | CCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27] | CCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][C:2](=[O:3])[O:4][CH2:5][N:6]1[C:7](=[O:8])[NH:9][C:10]([c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)([c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[C:23]1=[O:24] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[], []] | [['C3 alkane', [[0, 1, 2]]]] | {} | -5.886 | -4.907 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27], its label for the property of log-scale water solubility in mols per li... | True | CCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][N:9]1[C:10](=[O:11])[NH:12][C:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1=[O:27] | CCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][C:3](=[O:4])[O:5][CH2:6][N:7]1[C:8](=[O:9])[NH:10][C:11]([c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)([c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[C:24]1=[O:25] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -5.886 | -5.071 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [Cl:0][c:1]1[cH:2][cH:3][c:4]([Cl:5])[c:6](-[c:7]2[cH:8][cH:9][c:10]([Cl:11])[c:12]([Cl:13])[cH:14]2)[cH:15]1, its label for the property of log-scale water solubility in mols per litre is -7.25.
After modifying the molecule by removing the following functional groups: ... | True | Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1 | [Cl:0][c:1]1[cH:2][cH:3][c:4]([Cl:5])[c:6](-[c:7]2[cH:8][cH:9][c:10]([Cl:11])[c:12]([Cl:13])[cH:14]2)[cH:15]1 | Clc1ccc(-c2cc(Cl)ccc2Cl)cc1 | [Cl:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][c:7]([Cl:8])[cH:9][cH:10][c:11]2[Cl:12])[cH:13][cH:14]1 | [[['Arylchloride', 1, [[13]]]], []] | [[], []] | [['Arylchloride', [[13]]]] | {} | -7.25 | -6.25 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][C:1]12[CH2:2][CH2:3][C:4](=[O:5])[CH:6]=[C:7]1[CH2:8][CH2:9][CH:10]1[CH:11]2[CH2:12][CH2:13][C:14]2([CH3:15])[CH:16]([C:17](=[O:18])[CH2:19][OH:20])[CH2:21][CH2:22][CH:23]12, its label for the property of log-scale water solubility in mols per litre is -3.45.
Af... | False | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12 | [CH3:0][C:1]12[CH2:2][CH2:3][C:4](=[O:5])[CH:6]=[C:7]1[CH2:8][CH2:9][CH:10]1[CH:11]2[CH2:12][CH2:13][C:14]2([CH3:15])[CH:16]([C:17](=[O:18])[CH2:19][OH:20])[CH2:21][CH2:22][CH:23]12 | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | [CH3:0][C:1](=[O:2])[CH:3]1[CH2:4][CH2:5][CH:6]2[CH:7]3[CH2:8][CH2:9][C:10]4=[CH:11][C:12](=[O:13])[CH2:14][CH2:15][C:16]4([CH3:17])[CH:18]3[CH2:19][CH2:20][C:21]12[CH3:22] | [[['Hydroxy', 1, [[20]]]], []] | [[], []] | [['Hydroxy', [[20]]]] | {} | -3.45 | -4.42 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][C:1]12[CH2:2][CH2:3][C:4](=[O:5])[CH:6]=[C:7]1[CH2:8][CH2:9][CH:10]1[CH:11]2[CH2:12][CH2:13][C:14]2([CH3:15])[CH:16]([C:17](=[O:18])[CH2:19][OH:20])[CH2:21][CH2:22][CH:23]12, its label for the property of log-scale water solubility in mols per litre is -3.45.
Af... | True | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12 | [CH3:0][C:1]12[CH2:2][CH2:3][C:4](=[O:5])[CH:6]=[C:7]1[CH2:8][CH2:9][CH:10]1[CH:11]2[CH2:12][CH2:13][C:14]2([CH3:15])[CH:16]([C:17](=[O:18])[CH2:19][OH:20])[CH2:21][CH2:22][CH:23]12 | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 | [CH3:0][C:1]12[CH2:2][CH2:3][C:4](=[O:5])[CH:6]=[C:7]1[CH2:8][CH2:9][CH:10]1[CH:11]2[CH:12]([OH:13])[CH2:14][C:15]2([CH3:16])[CH:17]([C:18](=[O:19])[CH2:20][OH:21])[CH2:22][CH2:23][CH:24]12 | [[], []] | [[['Hydroxy', 1, [[13]]]], []] | [] | {'Hydroxy ([OH:13])': [[13, 12, 'target molecule']]} | -3.45 | -3.24 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH3:4], its label for the property of log-scale water solubility in mols per litre is -3.18.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:0]) by connecting its position 0 to the position 0... | False | CCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH3:4] | CCCCCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH3:5] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -3.18 | -3.84 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1, its label for the property of log-scale water solubility in mols per litre is -5.21.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at pos... | True | CCCCCCc1ccccc1 | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1 | CCCCCc1ccccc1 | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -5.21 | -4.64 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1, its label for the property of log-scale water solubility in mols per litre is -5.21.
After modifying the molecule by removing the following functional groups:
* removing C2 alkane at pos... | True | CCCCCCc1ccccc1 | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1 | CCCCc1ccccc1 | [CH3:0][CH2:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1 | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -5.21 | -4.06 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH3:9], its label for the property of log-scale water solubility in mols per litre is -5.51.
After modifying the molecule by removing the following functional groups:
* removing C2 alkane at position [(8, ... | True | C=CCCCCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH3:9] | C=CCCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7] | [[], [['C2 alkane', 1, [[8, 9]]]]] | [[], []] | [['C2 alkane', [[8, 9]]]] | {} | -5.51 | -4.44 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH3:9], its label for the property of log-scale water solubility in mols per litre is -5.51.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(9,)... | True | C=CCCCCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH3:9] | C=CCCCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8] | [[], [['C1 alkane', 1, [[9]]]]] | [[], []] | [['C1 alkane', [[9]]]] | {} | -5.51 | -5.05 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH3:9], its label for the property of log-scale water solubility in mols per litre is -5.51.
After modifying the molecule by removing the following functional groups:
* removing C3 alkane at position [(7, ... | True | C=CCCCCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH3:9] | C=CCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6] | [[], [['C3 alkane', 1, [[7, 8, 9]]]]] | [[], []] | [['C3 alkane', [[7, 8, 9]]]] | {} | -5.51 | -3.73 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH3:9], its label for the property of log-scale water solubility in mols per litre is -5.51.
After modifying the molecule by removing the following functional groups:
* removing C4 alkane at position [(6, ... | True | C=CCCCCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH3:9] | C=CCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH3:5] | [[], [['C4 alkane', 1, [[6, 7, 8, 9]]]]] | [[], []] | [['C4 alkane', [[6, 7, 8, 9]]]] | {} | -5.51 | -3.23 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][C:1]1([CH3:2])[CH:3]([CH:4]=[C:5]([Cl:6])[Cl:7])[CH:8]1[C:9](=[O:10])[O:11][CH:12]([C:13]#[N:14])[c:15]1[cH:16][cH:17][c:18]([F:19])[c:20]([O:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:28]1, its label for the property of log-scale water solubility in mols... | False | CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1 | [CH3:0][C:1]1([CH3:2])[CH:3]([CH:4]=[C:5]([Cl:6])[Cl:7])[CH:8]1[C:9](=[O:10])[O:11][CH:12]([C:13]#[N:14])[c:15]1[cH:16][cH:17][c:18]([F:19])[c:20]([O:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:28]1 | CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | [CH3:0][C:1]1([CH3:2])[CH:3]([CH:4]=[C:5]([Cl:6])[Cl:7])[CH:8]1[C:9](=[O:10])[O:11][CH:12]([C:13]#[N:14])[c:15]1[cH:16][cH:17][cH:18][c:19]([O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27]1 | [[['Arylfluoride', 1, [[19]]]], []] | [[], []] | [['Arylfluoride', [[19]]]] | {} | -7.337 | -8.017 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][Br:7], its label for the property of log-scale water solubility in mols per litre is -4.43.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(0,)]
Does the pro... | True | CCCCCCCBr | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][Br:7] | CCCCCCBr | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][Br:6] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -4.43 | -3.81 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][Br:7], its label for the property of log-scale water solubility in mols per litre is -4.43.
After modifying the molecule by removing the following functional groups:
* removing C2 alkane at position [(0, 1)]
Does the p... | True | CCCCCCCBr | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][Br:7] | CCCCCBr | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][Br:5] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -4.43 | -3.08 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][Br:7], its label for the property of log-scale water solubility in mols per litre is -4.43.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:0]) by connecting its position... | False | CCCCCCCBr | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][Br:7] | CCCCCCCCBr | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][Br:8] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -4.43 | -5.06 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7]2)[C:8](=[O:9])[NH:10]1, its label for the property of log-scale water solubility in mols per litre is -1.886.
After modifying the molecule by adding the following functional groups:
* adding C3 alkane ([CH2:8][CH2:9]... | False | O=C1NC(=O)C2(CC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7]2)[C:8](=[O:9])[NH:10]1 | O=C1NC(=O)C2(CCCCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]2)[C:11](=[O:12])[NH:13]1 | [[], []] | [[], [['C3 alkane', 1, [[8, 9, 10]]]]] | [] | {'C3 alkane ([CH2:8][CH2:9][CH2:10])': [[8, 6, 'target molecule'], [10, 5, 'target molecule']]} | -1.8860000000000001 | -3.06 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7]2)[C:8](=[O:9])[NH:10]1, its label for the property of log-scale water solubility in mols per litre is -1.886.
After modifying the molecule by adding the following functional groups:
* adding C4 alkane ([CH2:8][CH2:9]... | False | O=C1NC(=O)C2(CC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7]2)[C:8](=[O:9])[NH:10]1 | O=C1NC(=O)C2(CCCCCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[C:12](=[O:13])[NH:14]1 | [[], []] | [[], [['C4 alkane', 1, [[8, 9, 10, 11]]]]] | [] | {'C4 alkane ([CH2:8][CH2:9][CH2:10][CH2:11])': [[8, 6, 'target molecule'], [11, 5, 'target molecule']]} | -1.8860000000000001 | -3.168 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7]2)[C:8](=[O:9])[NH:10]1, its label for the property of log-scale water solubility in mols per litre is -1.886.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH2:8][CH2:9]... | False | O=C1NC(=O)C2(CC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7]2)[C:8](=[O:9])[NH:10]1 | O=C1NC(=O)C2(CCCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8][CH2:9]2)[C:10](=[O:11])[NH:12]1 | [[], []] | [[], [['C2 alkane', 1, [[8, 9]]]]] | [] | {'C2 alkane ([CH2:8][CH2:9])': [[8, 6, 'target molecule'], [9, 5, 'target molecule']]} | -1.8860000000000001 | -2.349 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7]2)[C:8](=[O:9])[NH:10]1, its label for the property of log-scale water solubility in mols per litre is -1.886.
After modifying the molecule by adding the following functional groups:
* adding C5 alkane ([CH2:8][CH2:9]... | False | O=C1NC(=O)C2(CC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7]2)[C:8](=[O:9])[NH:10]1 | O=C1NC(=O)C2(CCCCCCC2)C(=O)N1 | [O:0]=[C:1]1[NH:2][C:3](=[O:4])[C:5]2([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[C:13](=[O:14])[NH:15]1 | [[], []] | [[], [['C5 alkane', 1, [[8, 9, 10, 11, 12]]]]] | [] | {'C5 alkane ([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12])': [[8, 6, 'target molecule'], [12, 5, 'target molecule']]} | -1.8860000000000001 | -2.982 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6], its label for the property of log-scale water solubility in mols per litre is -1.24.
After modifying the molecule by adding the following functional groups:
* adding C10 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5... | False | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCCCCCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][OH:16] | [[], []] | [[], [['C10 alkane', 1, [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]]]]] | [] | {'C10 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9])': [[9, 0, 'target molecule']]} | -1.24 | -7.0 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6], its label for the property of log-scale water solubility in mols per litre is -1.24.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH3:0][CH2:1]) by connecting its position... | False | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][OH:8] | [[], []] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [] | {'C2 alkane ([CH3:0][CH2:1])': [[1, 0, 'target molecule']]} | -1.24 | -2.39 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6], its label for the property of log-scale water solubility in mols per litre is -1.24.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(0,)]
Does the property o... | True | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][OH:5] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -1.24 | -0.6000000000000001 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6], its label for the property of log-scale water solubility in mols per litre is -1.24.
After modifying the molecule by removing the following functional groups:
* removing C2 alkane at position [(0, 1)]
Does the property... | True | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][OH:4] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -1.24 | 0.0 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6], its label for the property of log-scale water solubility in mols per litre is -1.24.
After modifying the molecule by adding the following functional groups:
* adding C3 alkane ([CH3:0][CH2:1][CH2:2]) by connecting its p... | False | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][OH:9] | [[], []] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [] | {'C3 alkane ([CH3:0][CH2:1][CH2:2])': [[2, 0, 'target molecule']]} | -1.24 | -3.01 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6], its label for the property of log-scale water solubility in mols per litre is -1.24.
After modifying the molecule by adding the following functional groups:
* adding C8 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5]... | False | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCCCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][OH:14] | [[], []] | [[], [['C8 alkane', 1, [[0, 1, 2, 3, 4, 5, 6, 7]]]]] | [] | {'C8 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7])': [[7, 0, 'target molecule']]} | -1.24 | -5.84 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6], its label for the property of log-scale water solubility in mols per litre is -1.24.
After modifying the molecule by adding the following functional groups:
* adding C6 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5]... | False | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][OH:12] | [[], []] | [[], [['C6 alkane', 1, [[0, 1, 2, 3, 4, 5]]]]] | [] | {'C6 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5])': [[5, 0, 'target molecule']]} | -1.24 | -4.8 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6], its label for the property of log-scale water solubility in mols per litre is -1.24.
After modifying the molecule by adding the following functional groups:
* adding C9 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5]... | False | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCCCCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][OH:15] | [[], []] | [[], [['C9 alkane', 1, [[0, 1, 2, 3, 4, 5, 6, 7, 8]]]]] | [] | {'C9 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8])': [[8, 0, 'target molecule']]} | -1.24 | -6.35 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][Cl:5], its label for the property of log-scale water solubility in mols per litre is -2.73.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH3:0][CH2:1]) by connecting its position 1 to t... | False | CCCCCCl | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][Cl:5] | CCCCCCCCl | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][Cl:7] | [[], []] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [] | {'C2 alkane ([CH3:0][CH2:1])': [[1, 0, 'target molecule']]} | -2.73 | -4.0 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][Cl:5], its label for the property of log-scale water solubility in mols per litre is -2.73.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:0]) by connecting its position 0 to the posi... | False | CCCCCCl | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][Cl:5] | CCCCCCCl | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][Cl:6] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -2.73 | -3.12 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][Cl:5], its label for the property of log-scale water solubility in mols per litre is -2.73.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(0,)]
Does the property of the m... | True | CCCCCCl | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][Cl:5] | CCCCCl | [CH3:0][CH2:1][CH2:2][CH2:3][Cl:4] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -2.73 | -2.03 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][O:4][C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([NH2:11])[cH:12][cH:13]1, its label for the property of log-scale water solubility in mols per litre is -3.082.
After modifying the molecule by removing the following functional groups:
* removing C... | True | CCCCOC(=O)c1ccc(N)cc1 | [CH3:0][CH2:1][CH2:2][CH2:3][O:4][C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([NH2:11])[cH:12][cH:13]1 | CCCOC(=O)c1ccc(N)cc1 | [CH3:0][CH2:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:11][cH:12]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -3.082 | -2.452 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][N:11]1[C:12](=[O:13])[NH:14][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:28]1=[O:29], its label for the property of log-scale water solubilit... | True | CCCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][N:11]1[C:12](=[O:13])[NH:14][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:28]1=[O:29] | CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][N:10]1[C:11](=[O:12])[NH:13][C:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[C:27]1=[O:28] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -6.523 | -6.301 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][N:11]1[C:12](=[O:13])[NH:14][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:28]1=[O:29], its label for the property of log-scale water solubilit... | True | CCCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][N:11]1[C:12](=[O:13])[NH:14][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:28]1=[O:29] | CCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][N:8]1[C:9](=[O:10])[NH:11][C:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[C:25]1=[O:26] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[], []] | [['C3 alkane', [[0, 1, 2]]]] | {} | -6.523 | -4.678 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][N:11]1[C:12](=[O:13])[NH:14][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:28]1=[O:29], its label for the property of log-scale water solubilit... | True | CCCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][N:11]1[C:12](=[O:13])[NH:14][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:28]1=[O:29] | CCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][C:2](=[O:3])[O:4][CH2:5][N:6]1[C:7](=[O:8])[NH:9][C:10]([c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)([c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[C:23]1=[O:24] | [[], [['C5 alkane', 1, [[0, 1, 2, 3, 4]]]]] | [[], []] | [['C5 alkane', [[0, 1, 2, 3, 4]]]] | {} | -6.523 | -4.907 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][N:11]1[C:12](=[O:13])[NH:14][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:28]1=[O:29], its label for the property of log-scale water solubilit... | True | CCCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][N:11]1[C:12](=[O:13])[NH:14][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:28]1=[O:29] | CCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][C:3](=[O:4])[O:5][CH2:6][N:7]1[C:8](=[O:9])[NH:10][C:11]([c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)([c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[C:24]1=[O:25] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [[], []] | [['C4 alkane', [[0, 1, 2, 3]]]] | {} | -6.523 | -5.071 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][N:10]1[C:11](=[O:12])[NH:13][C:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[C:27]1=[O:28], its label for the property of log-scale water solubility in mol... | True | CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][N:10]1[C:11](=[O:12])[NH:13][C:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[C:27]1=[O:28] | CCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][N:8]1[C:9](=[O:10])[NH:11][C:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[C:25]1=[O:26] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -6.301 | -4.678 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][N:10]1[C:11](=[O:12])[NH:13][C:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[C:27]1=[O:28], its label for the property of log-scale water solubility in mol... | True | CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][N:10]1[C:11](=[O:12])[NH:13][C:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[C:27]1=[O:28] | CCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][C:2](=[O:3])[O:4][CH2:5][N:6]1[C:7](=[O:8])[NH:9][C:10]([c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)([c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[C:23]1=[O:24] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [[], []] | [['C4 alkane', [[0, 1, 2, 3]]]] | {} | -6.301 | -4.907 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][N:10]1[C:11](=[O:12])[NH:13][C:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[C:27]1=[O:28], its label for the property of log-scale water solubility in mol... | True | CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][N:10]1[C:11](=[O:12])[NH:13][C:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[C:27]1=[O:28] | CCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][CH2:1][CH2:2][C:3](=[O:4])[O:5][CH2:6][N:7]1[C:8](=[O:9])[NH:10][C:11]([c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)([c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[C:24]1=[O:25] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[], []] | [['C3 alkane', [[0, 1, 2]]]] | {} | -6.301 | -5.071 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH:2]([CH3:3])[C:4]1([CH2:5][CH3:6])[C:7](=[O:8])[NH:9][C:10](=[O:11])[NH:12][C:13]1=[O:14], its label for the property of log-scale water solubility in mols per litre is -2.39.
After modifying the molecule by adding the following functional groups:
* ad... | False | CCC(C)C1(CC)C(=O)NC(=O)NC1=O | [CH3:0][CH2:1][CH:2]([CH3:3])[C:4]1([CH2:5][CH3:6])[C:7](=[O:8])[NH:9][C:10](=[O:11])[NH:12][C:13]1=[O:14] | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | [CH3:0][CH2:1][CH2:2][CH:3]([CH3:4])[C:5]1([CH2:6][CH3:7])[C:8](=[O:9])[NH:10][C:11](=[O:12])[NH:13][C:14]1=[O:15] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -2.39 | -2.39 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12], its label for the property of log-scale water solubility in mols per litre is -3.8.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane (... | False | CCCCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12] | CCCCCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:9](=[O:10])[O:11][CH2:12][CH3:13] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -3.8 | -4.1 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12], its label for the property of log-scale water solubility in mols per litre is -3.8.
After modifying the molecule by removing the following functional groups:
* removing C3 alka... | True | CCCCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12] | CCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][CH3:9] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[], []] | [['C3 alkane', [[0, 1, 2]]]] | {} | -3.8 | -2.35 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12], its label for the property of log-scale water solubility in mols per litre is -3.8.
After modifying the molecule by removing the following functional groups:
* removing C1 alka... | True | CCCCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12] | CCCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[O:9][CH2:10][CH3:11] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -3.8 | -3.39 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12], its label for the property of log-scale water solubility in mols per litre is -3.8.
After modifying the molecule by removing the following functional groups:
* removing C2 alka... | True | CCCCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12] | CCCCCCC(=O)OCC | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[O:7])[O:8][CH2:9][CH3:10] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -3.8 | -2.74 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH3:5], its label for the property of log-scale water solubility in mols per litre is -2.36.
After modifying the molecule by adding the following functional groups:
* adding C3 alkane ([CH2:6][CH2:7][CH3:8]) by connecting its position ... | False | C#CCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH3:5] | C#CCCCCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8] | [[], []] | [[], [['C3 alkane', 1, [[6, 7, 8]]]]] | [] | {'C3 alkane ([CH2:6][CH2:7][CH3:8])': [[6, 5, 'target molecule']]} | -2.36 | -4.24 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH3:5], its label for the property of log-scale water solubility in mols per litre is -2.36.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:6]) by connecting its position 6 to the posit... | False | C#CCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH3:5] | C#CCCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6] | [[], []] | [[], [['C1 alkane', 1, [[6]]]]] | [] | {'C1 alkane ([CH3:6])': [[6, 5, 'target molecule']]} | -2.36 | -3.01 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8], its label for the property of log-scale water solubility in mols per litre is -4.24.
After modifying the molecule by removing the following functional groups:
* removing C2 alkane at position [(7, 8)]
Does... | True | C#CCCCCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8] | C#CCCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6] | [[], [['C2 alkane', 1, [[7, 8]]]]] | [[], []] | [['C2 alkane', [[7, 8]]]] | {} | -4.24 | -3.01 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [Cl:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][cH:13]1, its label for the property of log-scale water solubility in mols per litre is -6.56.
After modifying the molecule by removing the following functional groups:
* removing Benz... | True | Clc1ccc(-c2ccc(Cl)cc2)cc1 | [Cl:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][cH:13]1 | Clc1ccc(Cl)cc1 | [Cl:0][c:1]1[cH:2][cH:3][c:4]([Cl:5])[cH:6][cH:7]1 | [[['Benzene', 1, [[1, 2, 3, 4, 12, 13]]]], []] | [[], []] | [['Benzene', [[1, 2, 3, 4, 12, 13]]]] | {} | -6.5600000000000005 | -3.27 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [OH:0][CH:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1, its label for the property of log-scale water solubility in mols per litre is -0.44.
After modifying the molecule by adding the following functional groups:
* adding C2 alkane ([CH2:2][CH2:3]) by connecting its positio... | False | OC1CCCCC1 | [OH:0][CH:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1 | OC1CCCCCCC1 | [OH:0][CH:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]1 | [[], []] | [[], [['C2 alkane', 1, [[2, 3]]]]] | [] | {'C2 alkane ([CH2:2][CH2:3])': [[2, 1, 'target molecule'], [3, 2, 'target molecule']]} | -0.44 | -1.29 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][NH:2][c:3]1[n:4][c:5]([Cl:6])[n:7][c:8]([NH:9][CH:10]([CH3:11])[CH3:12])[n:13]1, its label for the property of log-scale water solubility in mols per litre is -3.85.
After modifying the molecule by removing the following functional groups:
* removing C1 ... | False | CCNc1nc(Cl)nc(NC(C)C)n1 | [CH3:0][CH2:1][NH:2][c:3]1[n:4][c:5]([Cl:6])[n:7][c:8]([NH:9][CH:10]([CH3:11])[CH3:12])[n:13]1 | CCNc1nc(Cl)nc(NCC)n1 | [CH3:0][CH2:1][NH:2][c:3]1[n:4][c:5]([Cl:6])[n:7][c:8]([NH:9][CH2:10][CH3:11])[n:12]1 | [[], [['C1 alkane', 1, [[12]]]]] | [[], []] | [['C1 alkane', [[12]]]] | {} | -3.85 | -4.55 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][NH:2][c:3]1[n:4][c:5]([Cl:6])[n:7][c:8]([NH:9][CH:10]([CH3:11])[CH3:12])[n:13]1, its label for the property of log-scale water solubility in mols per litre is -3.85.
After modifying the molecule by adding the following functional groups:
* adding C1 alka... | False | CCNc1nc(Cl)nc(NC(C)C)n1 | [CH3:0][CH2:1][NH:2][c:3]1[n:4][c:5]([Cl:6])[n:7][c:8]([NH:9][CH:10]([CH3:11])[CH3:12])[n:13]1 | CC(C)Nc1nc(Cl)nc(NC(C)C)n1 | [CH3:0][CH:1]([CH3:2])[NH:3][c:4]1[n:5][c:6]([Cl:7])[n:8][c:9]([NH:10][CH:11]([CH3:12])[CH3:13])[n:14]1 | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 1, 'target molecule']]} | -3.85 | -4.43 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][C:3](=[O:4])[CH2:5][CH2:6][CH3:7], its label for the property of log-scale water solubility in mols per litre is -1.3.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(0,)]
Does the prop... | True | CCCC(=O)CCC | [CH3:0][CH2:1][CH2:2][C:3](=[O:4])[CH2:5][CH2:6][CH3:7] | CCCC(=O)CC | [CH3:0][CH2:1][CH2:2][C:3](=[O:4])[CH2:5][CH3:6] | [[], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['C1 alkane', [[0]]]] | {} | -1.3 | -0.8300000000000001 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | train |
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FGBench training QA corpus
FGBench training pairs reference and target molecules with functional-group comparison questions, reference answers, and source property labels.
Part of the Molecular Datasets collection.
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Original files are available in their native formats.
Where the data comes from
- Original data: https://huggingface.co/datasets/xuan-liu/FGBench
- Original study: FGBench (NeurIPS 2025)
- Built on: MoleculeNet / TDC property labels
Files and modalities
| Modality | Where | Content |
|---|---|---|
| source files | files/train.jsonl (803 MB) |
Original source file in its native format. |
Download an individual file:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-fgbench_training", "files/train.jsonl", repo_type="dataset")
License
mit
Citation
Cite the original study and data source:
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