Molecular Datasets
Collection
Small-molecule and polymer datasets with provenance and quality tags. Start from molecular-datasets-index. • 206 items • Updated
Datasets:
question stringlengths 332 1.89k | answer stringlengths 3 22 | target_smiles stringclasses 439
values | target_mapped_smiles stringclasses 439
values | ref_smiles stringclasses 443
values | ref_mapped_smiles stringclasses 443
values | target_diff stringclasses 215
values | ref_diff stringclasses 257
values | disconnect_list stringclasses 215
values | connect_dict stringclasses 310
values | target_label stringclasses 687
values | ref_label stringclasses 693
values | property_name stringclasses 58
values | type stringclasses 9
values | dataset stringclasses 10
values | task_num stringclasses 27
values | split stringclasses 1
value | SMILES_original_ref_smiles stringclasses 443
values | SMILES_canonical_ref_smiles stringclasses 443
values | SMILES_original stringclasses 439
values | SMILES_canonical stringclasses 439
values | structure_key stringclasses 468
values | 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 7.15k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
For a molecule whose SMILES with atom number is [Cl:0][c:1]1[cH:2][cH:3][cH:4][cH:5][c:6]1-[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1, its label for the property of log-scale water solubility in mols per litre is -4.54.
After modifying the molecule by adding the following functional groups:
* adding Arylchloride ([Cl:... | False | Clc1ccccc1-c1ccccc1 | [Cl:0][c:1]1[cH:2][cH:3][cH:4][cH:5][c:6]1-[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1 | Clc1ccc(-c2ccccc2Cl)cc1 | [Cl:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[Cl:11])[cH:12][cH:13]1 | [[], []] | [[['Arylchloride', 1, [[0]]]], []] | [] | {'Arylchloride ([Cl:0])': [[0, 10, 'target molecule']]} | -4.54 | -5.28 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | test | Clc1ccc(-c2ccccc2Cl)cc1 | Clc1ccc(-c2ccccc2Cl)cc1 | Clc1ccccc1-c1ccccc1 | Clc1ccccc1-c1ccccc1 | ["Clc1ccccc1-c1ccccc1","Clc1ccc(-c2ccccc2Cl)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 5 | 1 |
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 C4 alkane ([CH3:0][CH2:1][CH2:2][CH2:3]) by connectin... | False | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][OH:10] | [[], []] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [] | {'C4 alkane ([CH3:0][CH2:1][CH2:2][CH2:3])': [[3, 0, 'target molecule']]} | -1.24 | -3.63 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | test | CCCCCCCCCCO | CCCCCCCCCCO | CCCCCCO | CCCCCCO | ["CCCCCCO","CCCCCCCCCCO"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 7 | 1 |
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 C1 alkane ([CH2:2]) by connecting its position 2 to ... | False | OC1CCCCC1 | [OH:0][CH:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1 | OC1CCCCCC1 | [OH:0][CH:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7]1 | [[], []] | [[], [['C1 alkane', 1, [[2]]]]] | [] | {'C1 alkane ([CH2:2])': [[2, 1, 'target molecule'], [2, 2, 'target molecule']]} | -0.44 | -0.88 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | test | OC1CCCCCC1 | OC1CCCCCC1 | OC1CCCCC1 | OC1CCCCC1 | ["OC1CCCCC1","OC1CCCCCC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 8 | 1 |
For a molecule whose SMILES with atom number is [CH:0]1=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5]1, its label for the property of log-scale water solubility in mols per litre is -2.59.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH2:2]) by connecting its position 2 to the po... | False | C1=CCCCC1 | [CH:0]1=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5]1 | C1=CCCCCC1 | [CH:0]1=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1 | [[], []] | [[], [['C1 alkane', 1, [[2]]]]] | [] | {'C1 alkane ([CH2:2])': [[2, 1, 'target molecule'], [2, 2, 'target molecule']]} | -2.59 | -3.18 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | test | C1=CCCCCC1 | C1=CCCCCC1 | C1=CCCCC1 | C1=CCCCC1 | ["C1=CCCCC1","C1=CCCCCC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 13 | 1 |
For a molecule whose SMILES with atom number is [CH2:0]=[CH: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 -4.44.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(7,)]
Does the pr... | True | C=CCCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7] | C=CCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6] | [[], [['C1 alkane', 1, [[7]]]]] | [[], []] | [['C1 alkane', [[7]]]] | {} | -4.44 | -3.73 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | test | C=CCCCCC | C=CCCCCC | C=CCCCCCC | C=CCCCCCC | ["C=CCCCCCC","C=CCCCCC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 14 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][OH:5], its label for the property of log-scale water solubility in mols per litre is -0.6.
After modifying the molecule by adding the following functional groups:
* adding C5 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4]) by connecting... | False | CCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][OH:5] | CCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][OH:10] | [[], []] | [[], [['C5 alkane', 1, [[0, 1, 2, 3, 4]]]]] | [] | {'C5 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4])': [[4, 0, 'target molecule']]} | -0.6000000000000001 | -3.63 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | test | CCCCCCCCCCO | CCCCCCCCCCO | CCCCCO | CCCCCO | ["CCCCCO","CCCCCCCCCCO"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 17 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][NH:2][c:3]1[n:4][c:5]([NH:6][CH:7]([CH3:8])[CH3:9])[n:10][c:11]([S:12][CH3:13])[n:14]1, its label for the property of log-scale water solubility in mols per litre is -3.04.
After modifying the molecule by adding the following functional groups:
* adding ... | False | CCNc1nc(NC(C)C)nc(SC)n1 | [CH3:0][CH2:1][NH:2][c:3]1[n:4][c:5]([NH:6][CH:7]([CH3:8])[CH3:9])[n:10][c:11]([S:12][CH3:13])[n:14]1 | CSc1nc(NC(C)C)nc(NC(C)C)n1 | [CH3:0][S:1][c:2]1[n:3][c:4]([NH:5][CH:6]([CH3:7])[CH3:8])[n:9][c:10]([NH:11][CH:12]([CH3:13])[CH3:14])[n:15]1 | [[], []] | [[], [['C1 alkane', 1, [[14]]]]] | [] | {'C1 alkane ([CH3:14])': [[14, 1, 'target molecule']]} | -3.04 | -4.1 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | test | CSc1nc(NC(C)C)nc(NC(C)C)n1 | CSc1nc(NC(C)C)nc(NC(C)C)n1 | CCNc1nc(NC(C)C)nc(SC)n1 | CCNc1nc(NC(C)C)nc(SC)n1 | ["CCNc1nc(NC(C)C)nc(SC)n1","CSc1nc(NC(C)C)nc(NC(C)C)n1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 19 | 1 |
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][CH2:13][CH2:14][OH:15], its label for the property of log-scale water solubility in mols per litre is -6.35.
After modifying the molecule by removing the following functional ... | True | 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] | CCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][OH:10] | [[], [['C5 alkane', 1, [[0, 1, 2, 3, 4]]]]] | [[], []] | [['C5 alkane', [[0, 1, 2, 3, 4]]]] | {} | -6.35 | -3.63 | log-scale water solubility in mols per litre | single_bool_regression | esol | 0 | test | CCCCCCCCCCO | CCCCCCCCCCO | CCCCCCCCCCCCCCCO | CCCCCCCCCCCCCCCO | ["CCCCCCCCCCCCCCCO","CCCCCCCCCCO"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 24 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH:4]=[O:5], its label for the property of log-scale water solubility in mols per litre is -0.85.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH3:0]) by connecting its position 0 to the posit... | -0.45 | CCCCC=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH:4]=[O:5] | CCCCCC=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH:5]=[O:6] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 0, 'target molecule']]} | -0.85 | -1.3 | log-scale water solubility in mols per litre | single_value_regression | esol | 0 | test | CCCCCC=O | CCCCCC=O | CCCCC=O | CCCCC=O | ["CCCCC=O","CCCCCC=O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 26 | 1 |
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 C1 alkane at position [(7,)]
What is the v... | 0.65 | C#CCCCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7] | C#CCCCCC | [CH:0]#[C:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6] | [[], [['C1 alkane', 1, [[7]]]]] | [[], []] | [['C1 alkane', [[7]]]] | {} | -3.66 | -3.01 | log-scale water solubility in mols per litre | single_value_regression | esol | 0 | test | C#CCCCCC | C#CCCCCC | C#CCCCCCC | C#CCCCCCC | ["C#CCCCCCC","C#CCCCCC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 27 | 1 |
For a molecule whose SMILES with atom number is [CH2:0]1[CH2:1][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 -3.51.
After modifying the molecule by adding the following functional groups:
* adding C1 alkane ([CH2:1]) by connecting its position 1 t... | -0.64 | C1CCCCCC1 | [CH2:0]1[CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1 | C1CCCCCCC1 | [CH2:0]1[CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7]1 | [[], []] | [[], [['C1 alkane', 1, [[1]]]]] | [] | {'C1 alkane ([CH2:1])': [[1, 6, 'target molecule'], [1, 0, 'target molecule']]} | -3.51 | -4.15 | log-scale water solubility in mols per litre | single_value_regression | esol | 0 | test | C1CCCCCCC1 | C1CCCCCCC1 | C1CCCCCC1 | C1CCCCCC1 | ["C1CCCCCC1","C1CCCCCCC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 37 | 1 |
For a molecule whose SMILES with atom number is [CH2:0]=[CH: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 -4.44.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(7,)]
What is the... | 0.71 | C=CCCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7] | C=CCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6] | [[], [['C1 alkane', 1, [[7]]]]] | [[], []] | [['C1 alkane', [[7]]]] | {} | -4.44 | -3.73 | log-scale water solubility in mols per litre | single_value_regression | esol | 0 | test | C=CCCCCC | C=CCCCCC | C=CCCCCCC | C=CCCCCCC | ["C=CCCCCCC","C=CCCCCC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 39 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][OH:5], its label for the property of log-scale water solubility in mols per litre is -0.6.
After modifying the molecule by adding the following functional groups:
* adding C5 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4]) by connecting... | -3.03 | CCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][OH:5] | CCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][OH:10] | [[], []] | [[], [['C5 alkane', 1, [[0, 1, 2, 3, 4]]]]] | [] | {'C5 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4])': [[4, 0, 'target molecule']]} | -0.6000000000000001 | -3.63 | log-scale water solubility in mols per litre | single_value_regression | esol | 0 | test | CCCCCCCCCCO | CCCCCCCCCCO | CCCCCO | CCCCCO | ["CCCCCO","CCCCCCCCCCO"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 42 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH3:7], its label for the property of log-scale water solubility in mols per litre is -1.34.
After modifying the molecule by adding the following functional groups:
* adding C7 alkane ([CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][C... | -3.35 | CCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH3:7] | 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] | [[], []] | [[], [['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']]} | -1.34 | -4.69 | log-scale water solubility in mols per litre | single_value_regression | esol | 0 | test | CCCCCCCCCCCC(=O)OC | CCCCCCCCCCCC(=O)OC | CCCCC(=O)OC | CCCCC(=O)OC | ["CCCCC(=O)OC","CCCCCCCCCCCC(=O)OC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 46 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH3:7], its label for the property of log-scale water solubility in mols per litre is -1.34.
After modifying the molecule by adding the following functional groups:
* adding C4 alkane ([CH3:0][CH2:1][CH2:2][CH2:3]) by conn... | -2.04 | CCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH3:7] | 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] | [[], []] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [] | {'C4 alkane ([CH3:0][CH2:1][CH2:2][CH2:3])': [[3, 0, 'target molecule']]} | -1.34 | -3.38 | log-scale water solubility in mols per litre | single_value_regression | esol | 0 | test | CCCCCCCCC(=O)OC | CCCCCCCCC(=O)OC | CCCCC(=O)OC | CCCCC(=O)OC | ["CCCCC(=O)OC","CCCCCCCCC(=O)OC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 47 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][N:2]1[c:3]2[cH:4][c:5]([O:6][CH3:7])[cH:8][c:9]([CH3:10])[c:11]2[NH:12][C:13](=[O:14])[c:15]2[cH:16][cH:17][cH:18][n:19][c:20]21, its label for the property of log-scale water solubility in mols per litre is -5.153.
After modifying the molecule by removi... | True | CCN1c2cc(OC)cc(C)c2NC(=O)c2cccnc21 | [CH3:0][CH2:1][N:2]1[c:3]2[cH:4][c:5]([O:6][CH3:7])[cH:8][c:9]([CH3:10])[c:11]2[NH:12][C:13](=[O:14])[c:15]2[cH:16][cH:17][cH:18][n:19][c:20]21 | CCN1c2cc(N(C)C)cc(C)c2NC(=O)c2cccnc21 | [CH3:0][CH2:1][N:2]1[c:3]2[cH:4][c:5]([N:6]([CH3:7])[CH3:8])[cH:9][c:10]([CH3:11])[c:12]2[NH:13][C:14](=[O:15])[c:16]2[cH:17][cH:18][cH:19][n:20][c:21]21 | [[['Ether', 1, [[6]]]], [['C1 alkane', 1, [[7]]]]] | [[['Amine', 1, [[6]]]], [['C1 alkane', 2, [[7], [8]]]]] | [['Ether', [[6]]], ['C1 alkane', [[7]]]] | {'Amine ([N:6])': [[6, 5, 'target molecule'], [6, 7, 'C1 alkane ([CH3:7])'], [6, 8, 'C1 alkane ([CH3:8])']]} | -5.153 | -4.871 | log-scale water solubility in mols per litre | interaction_bool_regression | esol | 0 | test | CCN1c2cc(N(C)C)cc(C)c2NC(=O)c2cccnc21 | CCN1c2cc(N(C)C)cc(C)c2NC(=O)c2cccnc21 | CCN1c2cc(OC)cc(C)c2NC(=O)c2cccnc21 | CCN1c2cc(OC)cc(C)c2NC(=O)c2cccnc21 | ["CCN1c2cc(OC)cc(C)c2NC(=O)c2cccnc21","CCN1c2cc(N(C)C)cc(C)c2NC(=O)c2cccnc21"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 60 | 1 |
For a molecule whose SMILES with atom number is [Cl:0][CH:1]([Br:2])[Br:3], its label for the property of log-scale water solubility in mols per litre is -1.9.
After modifying the molecule by removing the following functional groups:
* removing Bromide at position [(2,)]
and adding the following functional groups:... | True | ClC(Br)Br | [Cl:0][CH:1]([Br:2])[Br:3] | ClC(Cl)Br | [Cl:0][CH:1]([Cl:2])[Br:3] | [[['Bromide', 1, [[2]]]], []] | [[['Chloride', 1, [[0]]]], []] | [['Bromide', [[2]]]] | {'Chloride ([Cl:0])': [[0, 1, 'target molecule']]} | -1.9 | -1.54 | log-scale water solubility in mols per litre | interaction_bool_regression | esol | 0 | test | ClC(Cl)Br | ClC(Cl)Br | ClC(Br)Br | ClC(Br)Br | ["ClC(Br)Br","ClC(Cl)Br"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 62 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][C:1]12[CH2:2][CH2:3][CH:4]3[c:5]4[cH:6][cH:7][c:8]([OH:9])[cH:10][c:11]4[CH2:12][CH2:13][CH:14]3[CH:15]1[CH2:16][CH2:17][CH:18]2[OH:19], its label for the property of log-scale water solubility in mols per litre is -5.03.
After modifying the molecule by removin... | 0.075 | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | [CH3:0][C:1]12[CH2:2][CH2:3][CH:4]3[c:5]4[cH:6][cH:7][c:8]([OH:9])[cH:10][c:11]4[CH2:12][CH2:13][CH:14]3[CH:15]1[CH2:16][CH2:17][CH:18]2[OH:19] | CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O | [CH3:0][C:1]12[CH2:2][CH2:3][CH:4]3[c:5]4[cH:6][cH:7][c:8]([OH:9])[cH:10][c:11]4[CH2:12][CH2:13][CH:14]3[CH:15]1[CH2:16][CH:17]([OH:18])[CH:19]2[OH:20] | [[['Hydroxy', 1, [[19]]]], [['C2 alkane', 1, [[17, 18]]]]] | [[['1,2-Diol', 1, [[18, 17, 19, 20]]]], []] | [['Hydroxy', [[19]]], ['C2 alkane', [[17, 18]]]] | {'1,2-Diol ([CH:17]([OH:18])[CH:19][OH:20])': [[17, 16, 'target molecule'], [19, 1, 'target molecule']]} | -5.03 | -4.955 | log-scale water solubility in mols per litre | interaction_value_regression | esol | 0 | test | CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O | CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | ["CC12CCC3c4ccc(O)cc4CCC3C1CCC2O","CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 72 | 1 |
For a molecule whose SMILES with atom number is [CH2:0]=[CH:1][CH2:2][C:3]1([CH:4]([CH3:5])[CH2:6][CH2:7][CH3:8])[C:9](=[O:10])[NH:11][C:12](=[S:13])[NH:14][C:15]1=[O:16], its label for the property of log-scale water solubility in mols per litre is -3.46.
After modifying the molecule by removing the following funct... | 1.104 | C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O | [CH2:0]=[CH:1][CH2:2][C:3]1([CH:4]([CH3:5])[CH2:6][CH2:7][CH3:8])[C:9](=[O:10])[NH:11][C:12](=[S:13])[NH:14][C:15]1=[O:16] | C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O | [CH2:0]=[CH:1][CH2:2][C:3]1([CH:4]([CH3:5])[CH2:6][CH2:7][CH3:8])[C:9](=[O:10])[NH:11][C:12](=[O:13])[NH:14][C:15]1=[O:16] | [[['Lactam', 2, [[9, 10, 11], [15, 16, 14]]], ['Thiourea', 1, [[11, 12, 13, 14]]]], [['C1 alkane', 2, [[5], [8]]]]] | [[['Barbiturate', 1, [[3, 9, 10, 11, 12, 13, 14, 15, 16]]]], [['C1 alkane', 1, [[5]]]]] | [['Lactam', [[9, 10, 11], [15, 16, 14]]], ['Thiourea', [[11, 12, 13, 14]]], ['C1 alkane', [[5], [8]]]] | {'C1 alkane ([CH3:5])': [[5, 3, 'target molecule']], 'Barbiturate ([C:3]1[C:9](=[O:10])[NH:11][C:12](=[O:13])[NH:14][C:15]1=[O:16])': [[3, 2, 'target molecule'], [3, 3, 'target molecule']]} | -3.46 | -2.356 | log-scale water solubility in mols per litre | interaction_value_regression | esol | 0 | test | C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O | C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O | C=CCC1(C(C)CCC)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","C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 74 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][c:1]1[cH:2][cH:3][cH:4][c:5]([CH3:6])[cH:7]1, its label for the property of log-scale water solubility in mols per litre is -2.82.
After modifying the molecule by removing the following functional groups:
* removing C1 alkane at position [(0,)]
and adding the... | 1.97 | Cc1cccc(C)c1 | [CH3:0][c:1]1[cH:2][cH:3][cH:4][c:5]([CH3:6])[cH:7]1 | Cc1cccc(N)c1 | [CH3:0][c:1]1[cH:2][cH:3][cH:4][c:5]([NH2:6])[cH:7]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Amine', 1, [[6]]]], []] | [['C1 alkane', [[0]]]] | {'Amine ([NH2:6])': [[6, 1, 'target molecule']]} | -2.8200000000000003 | -0.85 | log-scale water solubility in mols per litre | interaction_value_regression | esol | 0 | test | Cc1cccc(N)c1 | Cc1cccc(N)c1 | Cc1cccc(C)c1 | Cc1cccc(C)c1 | ["Cc1cccc(C)c1","Cc1cccc(N)c1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 75 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][O:1][P:2](=[S:3])([O:4][CH3:5])[O:6][c:7]1[cH:8][c:9]([Cl:10])[c:11]([I:12])[cH:13][c:14]1[Cl:15], its label for the property of log-scale water solubility in mols per litre is -6.62.
After modifying the molecule by removing the following functional groups:
* ... | 0.9 | COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl | [CH3:0][O:1][P:2](=[S:3])([O:4][CH3:5])[O:6][c:7]1[cH:8][c:9]([Cl:10])[c:11]([I:12])[cH:13][c:14]1[Cl:15] | COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | [CH3:0][O:1][P:2](=[S:3])([O:4][CH3:5])[O:6][c:7]1[cH:8][c:9]([Cl:10])[c:11]([Cl:12])[cH:13][c:14]1[Cl:15] | [[['Aryliodide', 1, [[12]]]], []] | [[['Arylchloride', 1, [[12]]]], []] | [['Aryliodide', [[12]]]] | {'Arylchloride ([Cl:12])': [[12, 11, 'target molecule']]} | -6.62 | -5.72 | log-scale water solubility in mols per litre | interaction_value_regression | esol | 0 | test | COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl | COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl | ["COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl","COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 76 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][c:1]1[cH:2][cH:3][c:4]([NH:5][C:6](=[O:7])[N:8]([CH3:9])[CH3:10])[cH:11][c:12]1[Cl:13], its label for the property of log-scale water solubility in mols per litre is -3.483.
After modifying the molecule by removing the following functional groups:
* removing C... | -0.317 | Cc1ccc(NC(=O)N(C)C)cc1Cl | [CH3:0][c:1]1[cH:2][cH:3][c:4]([NH:5][C:6](=[O:7])[N:8]([CH3:9])[CH3:10])[cH:11][c:12]1[Cl:13] | CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | [CH3:0][N:1]([CH3:2])[C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]([Cl:10])[c:11]([Cl:12])[cH:13]1 | [[], [['C1 alkane', 1, [[0]]]]] | [[['Arylchloride', 1, [[10]]]], []] | [['C1 alkane', [[0]]]] | {'Arylchloride ([Cl:10])': [[10, 1, 'target molecule']]} | -3.483 | -3.8 | log-scale water solubility in mols per litre | interaction_value_regression | esol | 0 | test | CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | Cc1ccc(NC(=O)N(C)C)cc1Cl | Cc1ccc(NC(=O)N(C)C)cc1Cl | ["Cc1ccc(NC(=O)N(C)C)cc1Cl","CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 86 | 1 |
For a molecule whose SMILES with atom number is [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], its label for the property of log-scale water solubility in mols per litre is -4.42.
After modi... | 0.4 | 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] | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)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]([OH:17])[CH2:18][CH2:19][CH:20]12 | [[['Ketone', 1, [[1, 2]]]], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[17]]]], []] | [['Ketone', [[1, 2]]], ['C1 alkane', [[0]]]] | {'Hydroxy ([OH:17])': [[17, 3, 'target molecule']]} | -4.42 | -4.02 | log-scale water solubility in mols per litre | interaction_value_regression | esol | 0 | test | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | ["CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 87 | 1 |
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][cH:18][c:19]([O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27]1, its label for the property of log-scale water solubility in mols per li... | 1.992 | 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 | CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | [CH3:0][C:1]1([CH3:2])[CH:3]([C:4](=[O:5])[O:6][CH:7]([C:8]#[N:9])[c:10]2[cH:11][cH:12][cH:13][c:14]([O:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22]2)[C:23]1([CH3:24])[CH3:25] | [[['Chloroalkene', 2, [[6, 5, 4], [7, 5, 4]]]], []] | [[], [['C1 alkane', 2, [[0], [2]]]]] | [['Chloroalkene', [[6, 5, 4], [7, 5, 4]]]] | {'C1 alkane ([CH3:2])': [[2, 3, 'target molecule']], 'C1 alkane ([CH3:0])': [[0, 3, 'target molecule']]} | -8.017 | -6.025 | log-scale water solubility in mols per litre | interaction_value_regression | esol | 0 | test | CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | ["CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1","CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 88 | 1 |
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[CH:12]([OH:13])[CH2:14][C:15]2([CH:16]=[O:17])[CH:18]([C:19](=[O:20])[CH2:21][OH:22])[CH2:23][CH2:24][CH:25]12, its label for the property of log-scale water solubility in mols per litre... | 0.61 | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)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([CH:16]=[O:17])[CH:18]([C:19](=[O:20])[CH2:21][OH:22])[CH2:23][CH2:24][CH:25]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 | [[['Aldehyde', 1, [[16, 17]]]], []] | [[], [['C1 alkane', 1, [[16]]]]] | [['Aldehyde', [[16, 17]]]] | {'C1 alkane ([CH3:16])': [[16, 15, 'target molecule']]} | -3.85 | -3.24 | log-scale water solubility in mols per litre | interaction_value_regression | esol | 0 | test | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 | ["CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12","CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 91 | 1 |
For a molecule whose SMILES with atom number is [CH:0]#[C:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][cH:11][c:12]([Cl:13])[cH:14]1, its label for the property of log-scale water solubility in mols per litre is -2.617.
After modifying the molecule by removing the following functional groups:
* remo... | -0.763 | C#CC(C)OC(=O)Nc1cccc(Cl)c1 | [CH:0]#[C:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][cH:11][c:12]([Cl:13])[cH:14]1 | CC(C)OC(=O)Nc1cccc(Cl)c1 | [CH3:0][CH:1]([CH3:2])[O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([Cl:12])[cH:13]1 | [[['Alkyne', 1, [[0, 1]]]], []] | [[], [['C1 alkane', 1, [[0]]]]] | [['Alkyne', [[0, 1]]]] | {'C1 alkane ([CH3:0])': [[0, 2, 'target molecule']]} | -2.617 | -3.38 | log-scale water solubility in mols per litre | interaction_value_regression | esol | 0 | test | CC(C)OC(=O)Nc1cccc(Cl)c1 | CC(C)OC(=O)Nc1cccc(Cl)c1 | C#CC(C)OC(=O)Nc1cccc(Cl)c1 | C#CC(C)OC(=O)Nc1cccc(Cl)c1 | ["C#CC(C)OC(=O)Nc1cccc(Cl)c1","CC(C)OC(=O)Nc1cccc(Cl)c1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 92 | 1 |
For a target molecule whose SMILES is CCCCCCO and a reference molecule whose SMILES is CCCCCCCCCCCCCCCCCCO, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -8.4. Does the target molecule have a higher value of the property compared to the reference molecule? You... | True | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | 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] | [[], []] | [[], [['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']]} | -1.24 | -8.4 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | CCCCCCCCCCCCCCCCCCO | CCCCCCCCCCCCCCCCCCO | CCCCCCO | CCCCCCO | ["CCCCCCO","CCCCCCCCCCCCCCCCCCO"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 102 | 1 |
For a target molecule whose SMILES is COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl and a reference molecule whose SMILES is COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -5.72. Does the target molecule have a higher value of the property compa... | False | COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl | [CH3:0][O:1][P:2](=[S:3])([O:4][CH3:5])[O:6][c:7]1[cH:8][c:9]([Cl:10])[c:11]([I:12])[cH:13][c:14]1[Cl:15] | COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | [CH3:0][O:1][P:2](=[S:3])([O:4][CH3:5])[O:6][c:7]1[cH:8][c:9]([Cl:10])[c:11]([Cl:12])[cH:13][c:14]1[Cl:15] | [[['Aryliodide', 1, [[12]]]], []] | [[['Arylchloride', 1, [[12]]]], []] | [['Aryliodide', [[12]]]] | {'Arylchloride ([Cl:12])': [[12, 11, 'target molecule']]} | -6.62 | -5.72 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl | COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl | ["COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl","COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 104 | 1 |
For a target molecule whose SMILES is CCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O and a reference molecule whose SMILES is CC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -4.47. Does the target molecule have a higher v... | False | 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] | CC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [CH3:0][C:1](=[O:2])[O:3][CH2:4][N:5]1[C:6](=[O:7])[NH:8][C:9]([c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[C:22]1=[O:23] | [[], [['C3 alkane', 1, [[0, 1, 2]]]]] | [[], []] | [['C3 alkane', [[0, 1, 2]]]] | {} | -4.678 | -4.47 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | CC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | CC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | CCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | CCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | ["CCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O","CC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 108 | 1 |
For a target molecule whose SMILES is CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 and a reference molecule whose SMILES is CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -8.176. Does the target ... | False | CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | [CH3:0][C:1]1([CH3:2])[CH:3]([CH:4]=[C:5]([Br:6])[Br: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 | CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | [CH3:0][C:1]1([CH3:2])[CH:3]([CH:4]=[C:5]([Cl:6])[C:7]([F:8])([F:9])[F:10])[CH:11]1[C:12](=[O:13])[O:14][CH:15]([C:16]#[N:17])[c:18]1[cH:19][cH:20][cH:21][c:22]([O:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[cH:30]1 | [[['Bromoalkene', 2, [[6, 5, 4], [7, 5, 4]]]], []] | [[['Chloroalkene', 1, [[6, 5, 4]]], ['Trifluoromethyl', 1, [[8, 7, 9, 10]]]], []] | [['Bromoalkene', [[6, 5, 4], [7, 5, 4]]]] | {'Chloroalkene ([CH:4]=[C:5][Cl:6])': [[5, 7, 'Trifluoromethyl ([C:7]([F:8])([F:9])[F:10])'], [4, 3, 'target molecule']]} | -8.402 | -8.176 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | 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 | ["CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1","CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 110 | 1 |
For a target molecule whose SMILES is C1CCCCCC1 and a reference molecule whose SMILES is C1CCCCCCC1, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -4.15. Does the target molecule have a higher value of the property compared to the reference molecule? Your fina... | True | C1CCCCCC1 | [CH2:0]1[CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1 | C1CCCCCCC1 | [CH2:0]1[CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7]1 | [[], []] | [[], [['C1 alkane', 1, [[1]]]]] | [] | {'C1 alkane ([CH2:1])': [[1, 6, 'target molecule'], [1, 0, 'target molecule']]} | -3.51 | -4.15 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | C1CCCCCCC1 | C1CCCCCCC1 | C1CCCCCC1 | C1CCCCCC1 | ["C1CCCCCC1","C1CCCCCCC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 115 | 1 |
For a target molecule whose SMILES is ClC(Br)Br and a reference molecule whose SMILES is ClC(Cl)Br, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -1.54. Does the target molecule have a higher value of the property compared to the reference molecule? Your final... | False | ClC(Br)Br | [Cl:0][CH:1]([Br:2])[Br:3] | ClC(Cl)Br | [Cl:0][CH:1]([Cl:2])[Br:3] | [[['Bromide', 1, [[2]]]], []] | [[['Chloride', 1, [[0]]]], []] | [['Bromide', [[2]]]] | {'Chloride ([Cl:0])': [[0, 1, 'target molecule']]} | -1.9 | -1.54 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | ClC(Cl)Br | ClC(Cl)Br | ClC(Br)Br | ClC(Br)Br | ["ClC(Br)Br","ClC(Cl)Br"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 116 | 1 |
For a target molecule whose SMILES is C=CCCCCCCC and a reference molecule whose SMILES is C=CCCCCC, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -3.73. Does the target molecule have a higher value of the property compared to the reference molecule? Your final... | False | C=CCCCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8] | C=CCCCCC | [CH2:0]=[CH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6] | [[], [['C2 alkane', 1, [[7, 8]]]]] | [[], []] | [['C2 alkane', [[7, 8]]]] | {} | -5.05 | -3.73 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | C=CCCCCC | C=CCCCCC | C=CCCCCCCC | C=CCCCCCCC | ["C=CCCCCCCC","C=CCCCCC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 123 | 1 |
For a target molecule whose SMILES is CCCCCCCCCC(=O)OC and a reference molecule whose SMILES is CCCCCCCCCCCC(=O)OC, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -4.69. Does the target molecule have a higher value of the property compared to the reference mole... | False | 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] | 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] | [[], []] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [] | {'C2 alkane ([CH3:0][CH2:1])': [[1, 0, 'target molecule']]} | -4.69 | -4.69 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | CCCCCCCCCCCC(=O)OC | CCCCCCCCCCCC(=O)OC | CCCCCCCCCC(=O)OC | CCCCCCCCCC(=O)OC | ["CCCCCCCCCC(=O)OC","CCCCCCCCCCCC(=O)OC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 127 | 1 |
For a target molecule whose SMILES is C=CCC1(CC)C(=O)NC(=O)NC1=O and a reference molecule whose SMILES is C=CCC1(CC=C)C(=O)NC(=O)NC1=O, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -2.077. Does the target molecule have a higher value of the property compared ... | True | C=CCC1(CC)C(=O)NC(=O)NC1=O | [CH2:0]=[CH:1][CH2:2][C:3]1([CH2:4][CH3:5])[C:6](=[O:7])[NH:8][C:9](=[O:10])[NH:11][C:12]1=[O:13] | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | [CH2:0]=[CH:1][CH2:2][C:3]1([CH2:4][CH:5]=[CH2:6])[C:7](=[O:8])[NH:9][C:10](=[O:11])[NH:12][C:13]1=[O:14] | [[], [['C1 alkane', 1, [[5]]]]] | [[['Alkene', 1, [[5, 6]]]], []] | [['C1 alkane', [[5]]]] | {'Alkene ([CH:5]=[CH2:6])': [[5, 4, 'target molecule']]} | -1.6139999999999999 | -2.077 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CCC1(CC)C(=O)NC(=O)NC1=O | C=CCC1(CC)C(=O)NC(=O)NC1=O | ["C=CCC1(CC)C(=O)NC(=O)NC1=O","C=CCC1(CC=C)C(=O)NC(=O)NC1=O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 133 | 1 |
For a target molecule whose SMILES is CCCCCCCCCCCCCCO and a reference molecule whose SMILES is CCCCCCCCCCO, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -3.63. Does the target molecule have a higher value of the property compared to the reference molecule? Yo... | False | 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] | CCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][OH:10] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [[], []] | [['C4 alkane', [[0, 1, 2, 3]]]] | {} | -5.84 | -3.63 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | CCCCCCCCCCO | CCCCCCCCCCO | CCCCCCCCCCCCCCO | CCCCCCCCCCCCCCO | ["CCCCCCCCCCCCCCO","CCCCCCCCCCO"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 136 | 1 |
For a target molecule whose SMILES is CCCCCCCCCCCCCCCO and a reference molecule whose SMILES is CCCCCCCCCCO, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -3.63. Does the target molecule have a higher value of the property compared to the reference molecule? Y... | False | 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] | CCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][OH:10] | [[], [['C5 alkane', 1, [[0, 1, 2, 3, 4]]]]] | [[], []] | [['C5 alkane', [[0, 1, 2, 3, 4]]]] | {} | -6.35 | -3.63 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | CCCCCCCCCCO | CCCCCCCCCCO | CCCCCCCCCCCCCCCO | CCCCCCCCCCCCCCCO | ["CCCCCCCCCCCCCCCO","CCCCCCCCCCO"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 137 | 1 |
For a target molecule whose SMILES is CCCCCCC(C)=O and a reference molecule whose SMILES is CCCCC(C)=O, the reference molecule has the label for the property of log-scale water solubility in mols per litre as -0.8. Does the target molecule have a higher value of the property compared to the reference molecule? Your fi... | False | CCCCCCC(C)=O | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]([CH3:7])=[O:8] | CCCCC(C)=O | [CH3:0][CH2:1][CH2:2][CH2:3][C:4]([CH3:5])=[O:6] | [[], [['C2 alkane', 1, [[0, 1]]]]] | [[], []] | [['C2 alkane', [[0, 1]]]] | {} | -2.05 | -0.8 | log-scale water solubility in mols per litre | comparison_bool_regression | esol | 0 | test | CCCCC(C)=O | CCCCC(C)=O | CCCCCCC(C)=O | CCCCCCC(C)=O | ["CCCCCCC(C)=O","CCCCC(C)=O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 138 | 1 |
For a target molecule whose SMILES is CCCCCCO and a reference molecule whose SMILES is CCCCCCCCCCO, the reference molecule has the value for the property of log-scale water solubility in mols per litre as -3.63. What is the value change of log-scale water solubility in mols per litre for the target molecule compared t... | 2.39 | CCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6] | CCCCCCCCCCO | [CH3:0][CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][OH:10] | [[], []] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [] | {'C4 alkane ([CH3:0][CH2:1][CH2:2][CH2:3])': [[3, 0, 'target molecule']]} | -1.24 | -3.63 | log-scale water solubility in mols per litre | comparison_value_regression | esol | 0 | test | CCCCCCCCCCO | CCCCCCCCCCO | CCCCCCO | CCCCCCO | ["CCCCCCO","CCCCCCCCCCO"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 149 | 1 |
For a target molecule whose SMILES is CCN1c2ncccc2C(=O)N(C)c2cccnc21 and a reference molecule whose SMILES is CCN1c2ccccc2N(C)C(=O)c2cccnc21, the reference molecule has the value for the property of log-scale water solubility in mols per litre as -3.324. What is the value change of log-scale water solubility in mols p... | 0.704 | CCN1c2ncccc2C(=O)N(C)c2cccnc21 | [CH3:0][CH2:1][N:2]1[c:3]2[n:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]([CH3:12])[c:13]2[cH:14][cH:15][cH:16][n:17][c:18]21 | CCN1c2ccccc2N(C)C(=O)c2cccnc21 | [CH3:0][CH2:1][N:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[N:9]([CH3:10])[C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][c:18]21 | [[['pyridine', 1, [[14, 13, 18, 17, 16, 15]]]], []] | [[['Benzene', 1, [[3, 4, 5, 6, 7, 8]]]], []] | [['pyridine', [[14, 13, 18, 17, 16, 15]]]] | {'Benzene ([c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1)': [[3, 2, 'target molecule'], [8, 11, 'target molecule']]} | -2.62 | -3.324 | log-scale water solubility in mols per litre | comparison_value_regression | esol | 0 | test | CCN1c2ccccc2N(C)C(=O)c2cccnc21 | CCN1c2ccccc2N(C)C(=O)c2cccnc21 | CCN1c2ncccc2C(=O)N(C)c2cccnc21 | CCN1c2ncccc2C(=O)N(C)c2cccnc21 | ["CCN1c2ncccc2C(=O)N(C)c2cccnc21","CCN1c2ccccc2N(C)C(=O)c2cccnc21"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 153 | 1 |
For a target molecule whose SMILES is CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C and a reference molecule whose SMILES is CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C, the reference molecule has the value for the property of log-scale water solubility in mols per litre as -4.42. What is the value change of log-scale ... | -0.21 | CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | [CH3:0][C:1](=[O:2])[O:3][CH2:4][C:5](=[O:6])[CH:7]1[CH2:8][CH2:9][CH:10]2[CH:11]3[CH2:12][CH2:13][C:14]4=[CH:15][C:16](=[O:17])[CH2:18][CH2:19][C:20]4([CH3:21])[CH:22]3[CH2:23][CH2:24][C:25]12[CH3:26] | 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] | [[['Carboxylic ester', 1, [[1, 2, 3]]]], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['Carboxylic ester', [[1, 2, 3]]], ['C1 alkane', [[0]]]] | {} | -4.63 | -4.42 | log-scale water solubility in mols per litre | comparison_value_regression | esol | 0 | test | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | ["CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 166 | 1 |
For a target molecule whose SMILES is CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C and a reference molecule whose SMILES is CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12, the reference molecule has the value for the property of log-scale water solubility in mols per litre as -4.02. What is the value change of log-scale water solu... | -0.4 | 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] | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)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]([OH:17])[CH2:18][CH2:19][CH:20]12 | [[['Ketone', 1, [[1, 2]]]], [['C1 alkane', 1, [[0]]]]] | [[['Hydroxy', 1, [[17]]]], []] | [['Ketone', [[1, 2]]], ['C1 alkane', [[0]]]] | {'Hydroxy ([OH:17])': [[17, 3, 'target molecule']]} | -4.42 | -4.02 | log-scale water solubility in mols per litre | comparison_value_regression | esol | 0 | test | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | ["CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 168 | 1 |
For a target molecule whose SMILES is CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 and a reference molecule whose SMILES is CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C, the reference molecule has the value for the property of log-scale water solubility in mols per litre as -6.025. What is the value change of... | -1.992 | 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 | CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | [CH3:0][C:1]1([CH3:2])[CH:3]([C:4](=[O:5])[O:6][CH:7]([C:8]#[N:9])[c:10]2[cH:11][cH:12][cH:13][c:14]([O:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22]2)[C:23]1([CH3:24])[CH3:25] | [[['Chloroalkene', 2, [[6, 5, 4], [7, 5, 4]]]], []] | [[], [['C1 alkane', 2, [[0], [2]]]]] | [['Chloroalkene', [[6, 5, 4], [7, 5, 4]]]] | {'C1 alkane ([CH3:2])': [[2, 3, 'target molecule']], 'C1 alkane ([CH3:0])': [[0, 3, 'target molecule']]} | -8.017 | -6.025 | log-scale water solubility in mols per litre | comparison_value_regression | esol | 0 | test | CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | ["CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1","CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 171 | 1 |
For a target molecule whose SMILES is CCNc1nc(NC(C)C)nc(SC)n1 and a reference molecule whose SMILES is CSc1nc(NC(C)C)nc(NC(C)C)n1, the reference molecule has the value for the property of log-scale water solubility in mols per litre as -4.1. What is the value change of log-scale water solubility in mols per litre for ... | 1.06 | CCNc1nc(NC(C)C)nc(SC)n1 | [CH3:0][CH2:1][NH:2][c:3]1[n:4][c:5]([NH:6][CH:7]([CH3:8])[CH3:9])[n:10][c:11]([S:12][CH3:13])[n:14]1 | CSc1nc(NC(C)C)nc(NC(C)C)n1 | [CH3:0][S:1][c:2]1[n:3][c:4]([NH:5][CH:6]([CH3:7])[CH3:8])[n:9][c:10]([NH:11][CH:12]([CH3:13])[CH3:14])[n:15]1 | [[], []] | [[], [['C1 alkane', 1, [[14]]]]] | [] | {'C1 alkane ([CH3:14])': [[14, 1, 'target molecule']]} | -3.04 | -4.1 | log-scale water solubility in mols per litre | comparison_value_regression | esol | 0 | test | CSc1nc(NC(C)C)nc(NC(C)C)n1 | CSc1nc(NC(C)C)nc(NC(C)C)n1 | CCNc1nc(NC(C)C)nc(SC)n1 | CCNc1nc(NC(C)C)nc(SC)n1 | ["CCNc1nc(NC(C)C)nc(SC)n1","CSc1nc(NC(C)C)nc(NC(C)C)n1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 174 | 1 |
For a target molecule whose SMILES is CCCCC(=O)OC and a reference molecule whose SMILES is CCCCCCCCC(=O)OC, the reference molecule has the value for the property of log-scale water solubility in mols per litre as -3.38. What is the value change of log-scale water solubility in mols per litre for the target molecule co... | 2.04 | CCCCC(=O)OC | [CH3:0][CH2:1][CH2:2][CH2:3][C:4](=[O:5])[O:6][CH3:7] | 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] | [[], []] | [[], [['C4 alkane', 1, [[0, 1, 2, 3]]]]] | [] | {'C4 alkane ([CH3:0][CH2:1][CH2:2][CH2:3])': [[3, 0, 'target molecule']]} | -1.34 | -3.38 | log-scale water solubility in mols per litre | comparison_value_regression | esol | 0 | test | CCCCCCCCC(=O)OC | CCCCCCCCC(=O)OC | CCCCC(=O)OC | CCCCC(=O)OC | ["CCCCC(=O)OC","CCCCCCCCC(=O)OC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 177 | 1 |
For a target molecule whose SMILES is C#CC(C)OC(=O)Nc1cccc(Cl)c1 and a reference molecule whose SMILES is CC(C)OC(=O)Nc1cccc(Cl)c1, the reference molecule has the value for the property of log-scale water solubility in mols per litre as -3.38. What is the value change of log-scale water solubility in mols per litre fo... | 0.763 | C#CC(C)OC(=O)Nc1cccc(Cl)c1 | [CH:0]#[C:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][cH:11][c:12]([Cl:13])[cH:14]1 | CC(C)OC(=O)Nc1cccc(Cl)c1 | [CH3:0][CH:1]([CH3:2])[O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([Cl:12])[cH:13]1 | [[['Alkyne', 1, [[0, 1]]]], []] | [[], [['C1 alkane', 1, [[0]]]]] | [['Alkyne', [[0, 1]]]] | {'C1 alkane ([CH3:0])': [[0, 2, 'target molecule']]} | -2.617 | -3.38 | log-scale water solubility in mols per litre | comparison_value_regression | esol | 0 | test | CC(C)OC(=O)Nc1cccc(Cl)c1 | CC(C)OC(=O)Nc1cccc(Cl)c1 | C#CC(C)OC(=O)Nc1cccc(Cl)c1 | C#CC(C)OC(=O)Nc1cccc(Cl)c1 | ["C#CC(C)OC(=O)Nc1cccc(Cl)c1","CC(C)OC(=O)Nc1cccc(Cl)c1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 181 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8](-[n:9]3[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[n:17]3)[c:18](-[c:19]3[cH:20][n:21][cH:22][c:23]([C:24](=[O:25])[OH:26])[cH:27]3)[cH:28][n:29][c:30]2[nH:31]1, its label for the property of octanol/water d... | True | CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | [CH3:0][CH2:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8](-[n:9]3[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[n:17]3)[c:18](-[c:19]3[cH:20][n:21][cH:22][c:23]([C:24](=[O:25])[OH:26])[cH:27]3)[cH:28][n:29][c:30]2[nH:31]1 | CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | [CH3:0][CH:1]([CH3:2])[NH:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9](-[n:10]3[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[n:18]3)[c:19](-[c:20]3[cH:21][n:22][cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28]3)[cH:29][n:30][c:31]2[nH:32]1 | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 1, 'target molecule']]} | -0.99 | -0.62 | octanol/water distribution coefficient (logD at pH 7.4) | single_bool_regression | lipo | 0 | test | CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | ["CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1","CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 185 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][N:1]1[CH2:2][CH2:3][CH2:4][CH:5]([CH2:6][N:7]2[CH2:8][CH2:9][N:10]([C:11](=[O:12])[NH:13][c:14]3[cH:15][cH:16][c:17]([Cl:18])[c:19]([Cl:20])[cH:21]3)[CH2:22][CH2:23]2)[CH2:24]1, its label for the property of octanol/water distribution coefficient (logD at pH 7.4)... | True | CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 | [CH3:0][N:1]1[CH2:2][CH2:3][CH2:4][CH:5]([CH2:6][N:7]2[CH2:8][CH2:9][N:10]([C:11](=[O:12])[NH:13][c:14]3[cH:15][cH:16][c:17]([Cl:18])[c:19]([Cl:20])[cH:21]3)[CH2:22][CH2:23]2)[CH2:24]1 | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1 | [O:0]=[C:1]([NH:2][c:3]1[cH:4][cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10]1)[N:11]1[CH2:12][CH2:13][N:14]([CH2:15][C@@H:16]2[CH2:17][CH2:18][CH2:19][N:20]([CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[CH2:28]2)[CH2:29][CH2:30]1 | [[], []] | [[['Benzene', 1, [[22, 23, 24, 25, 26, 27]]]], []] | [] | {'Benzene ([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)': [[22, 0, 'target molecule']]} | 1.98 | 4.26 | octanol/water distribution coefficient (logD at pH 7.4) | single_bool_regression | lipo | 0 | test | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1 | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1 | CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 | CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 | ["CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1","O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 190 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][n:7]([CH3:8])[c:9]([CH3:10])[n:11]2)[cH:12][c:13]1[NH:14][C:15](=[O:16])[c:17]1[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][n:28]2)[cH:29][cH:30]1, its label for the property of octanol/water distribu... | False | Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | [CH3:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][n:7]([CH3:8])[c:9]([CH3:10])[n:11]2)[cH:12][c:13]1[NH:14][C:15](=[O:16])[c:17]1[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][n:28]2)[cH:29][cH:30]1 | Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | [CH3:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][n:7]([CH3:8])[cH:9][n:10]2)[cH:11][c:12]1[NH:13][C:14](=[O:15])[c:16]1[cH:17][cH:18][c:19]([O:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][n:27]2)[cH:28][cH:29]1 | [[], [['C1 alkane', 1, [[10]]]]] | [[], []] | [['C1 alkane', [[10]]]] | {} | 2.71 | 2.54 | octanol/water distribution coefficient (logD at pH 7.4) | single_bool_regression | lipo | 0 | test | Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | ["Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1","Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 191 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][c:1]1[n:2][c:3]([CH3:4])[c:5](-[c:6]2[cH:7][cH:8][c:9]([C:10]34[CH2:11][CH2:12][C:13]([C:14](=[O:15])[OH:16])([CH2:17][CH2:18]3)[CH2:19][CH2:20]4)[cH:21][cH:22]2)[n:23][c:24]1[C:25]([NH2:26])=[O:27], its label for the property of octanol/water distribution coeffi... | True | Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O | [CH3:0][c:1]1[n:2][c:3]([CH3:4])[c:5](-[c:6]2[cH:7][cH:8][c:9]([C:10]34[CH2:11][CH2:12][C:13]([C:14](=[O:15])[OH:16])([CH2:17][CH2:18]3)[CH2:19][CH2:20]4)[cH:21][cH:22]2)[n:23][c:24]1[C:25]([NH2:26])=[O:27] | Cc1nc(C)c(-c2ccc(C34CCC(CC(=O)O)(CC3)CC4)cc2)nc1C(N)=O | [CH3:0][c:1]1[n:2][c:3]([CH3:4])[c:5](-[c:6]2[cH:7][cH:8][c:9]([C:10]34[CH2:11][CH2:12][C:13]([CH2:14][C:15](=[O:16])[OH:17])([CH2:18][CH2:19]3)[CH2:20][CH2:21]4)[cH:22][cH:23]2)[n:24][c:25]1[C:26]([NH2:27])=[O:28] | [[], []] | [[], [['C1 alkane', 1, [[14]]]]] | [] | {'C1 alkane ([CH2:14])': [[14, 13, 'target molecule'], [14, 14, 'target molecule']]} | 1.3 | 1.6 | octanol/water distribution coefficient (logD at pH 7.4) | single_bool_regression | lipo | 0 | test | Cc1nc(C)c(-c2ccc(C34CCC(CC(=O)O)(CC3)CC4)cc2)nc1C(N)=O | Cc1nc(C)c(-c2ccc(C34CCC(CC(=O)O)(CC3)CC4)cc2)nc1C(N)=O | Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O | Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O | ["Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O","Cc1nc(C)c(-c2ccc(C34CCC(CC(=O)O)(CC3)CC4)cc2)nc1C(N)=O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 194 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][C@@H:1]([NH:2][C:3]1=[CH:4][C:5](=[O:6])[CH2:7][CH2:8]1)[c:9]1[cH:10][cH:11][c:12]([NH:13][c:14]2[n:15][cH:16][c:17]3[cH:18][c:19](-[c:20]4[cH:21][cH:22][n:23][cH:24][cH:25]4)[cH:26][cH:27][c:28]3[n:29]2)[cH:30][cH:31]1, its label for the property of octanol/wate... | False | C[C@@H](NC1=CC(=O)CC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | [CH3:0][C@@H:1]([NH:2][C:3]1=[CH:4][C:5](=[O:6])[CH2:7][CH2:8]1)[c:9]1[cH:10][cH:11][c:12]([NH:13][c:14]2[n:15][cH:16][c:17]3[cH:18][c:19](-[c:20]4[cH:21][cH:22][n:23][cH:24][cH:25]4)[cH:26][cH:27][c:28]3[n:29]2)[cH:30][cH:31]1 | C[C@@H](NC1=CC(=O)CNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | [CH3:0][C@@H:1]([NH:2][C:3]1=[CH:4][C:5](=[O:6])[CH2:7][NH:8][CH2:9]1)[c:10]1[cH:11][cH:12][c:13]([NH:14][c:15]2[n:16][cH:17][c:18]3[cH:19][c:20](-[c:21]4[cH:22][cH:23][n:24][cH:25][cH:26]4)[cH:27][cH:28][c:29]3[n:30]2)[cH:31][cH:32]1 | [[], []] | [[['Amine', 1, [[8]]]], []] | [] | {'Amine ([NH:8])': [[8, 7, 'target molecule'], [8, 8, 'target molecule']]} | 3.2 | 2.49 | octanol/water distribution coefficient (logD at pH 7.4) | single_bool_regression | lipo | 0 | test | C[C@@H](NC1=CC(=O)CNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | C[C@@H](NC1=CC(=O)CNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | C[C@@H](NC1=CC(=O)CC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | C[C@@H](NC1=CC(=O)CC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | ["C[C@@H](NC1=CC(=O)CC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1","C[C@@H](NC1=CC(=O)CNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 195 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][O:1][c:2]1[cH:3][c:4]2[n:5][cH:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]([NH:12][c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]2[cH:21][c:22]1[O:23][CH3:24], its label for the property of octanol/water distribution coefficient (logD at pH 7.4) is 2.81.
After ... | True | COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC | [CH3:0][O:1][c:2]1[cH:3][c:4]2[n:5][cH:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]([NH:12][c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]2[cH:21][c:22]1[O:23][CH3:24] | COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1OC | [CH3:0][O:1][c:2]1[cH:3][c:4]2[n:5][cH:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]([NH:12][c:13]3[cH:14][cH:15][cH:16][c:17]([F:18])[c:19]3[F:20])[c:21]2[cH:22][c:23]1[O:24][CH3:25] | [[], []] | [[['Arylfluoride', 1, [[18]]]], []] | [] | {'Arylfluoride ([F:18])': [[18, 17, 'target molecule']]} | 2.81 | 2.8200000000000003 | octanol/water distribution coefficient (logD at pH 7.4) | single_bool_regression | lipo | 0 | test | COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1OC | COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1OC | COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC | COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC | ["COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC","COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1OC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 201 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][c:1]1[cH:2][cH:3][c:4]([CH2:5][OH:6])[cH:7][c:8]1[N:9]([CH3:10])[c:11]1[cH:12][cH:13][n:14][c:15]([NH:16][c:17]2[cH:18][c:19]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26][c:27]([N:28]3[CH2:29][CH2:30][O:31][CH2:32][CH2:33]3)[cH:34]2)[n:35]1, its label f... | True | Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 | [CH3:0][c:1]1[cH:2][cH:3][c:4]([CH2:5][OH:6])[cH:7][c:8]1[N:9]([CH3:10])[c:11]1[cH:12][cH:13][n:14][c:15]([NH:16][c:17]2[cH:18][c:19]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26][c:27]([N:28]3[CH2:29][CH2:30][O:31][CH2:32][CH2:33]3)[cH:34]2)[n:35]1 | CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C | [CH3:0][CH2:1][N:2]([c:3]1[cH:4][cH:5][n:6][c:7]([NH:8][c:9]2[cH:10][c:11]([N:12]3[CH2:13][CH2:14][O:15][CH2:16][CH2:17]3)[cH:18][c:19]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26]2)[n:27]1)[c:28]1[cH:29][c:30]([CH2:31][OH:32])[cH:33][cH:34][c:35]1[CH3:36] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 10, 'target molecule']]} | 2.94 | 3.8 | octanol/water distribution coefficient (logD at pH 7.4) | single_bool_regression | lipo | 0 | test | CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C | CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C | Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 | Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 | ["Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1","CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 203 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][c:1]1[n:2][cH:3][c:4](-[c:5]2[n:6][c:7]([NH:8][c:9]3[cH:10][cH:11][c:12]([C:13](=[O:14])[N:15]([CH3:16])[CH3:17])[cH:18][cH:19]3)[n:20][cH:21][c:22]2[F:23])[n:24]1[CH:25]([CH3:26])[CH3:27], its label for the property of octanol/water distribution coefficient (log... | 0.09 | Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C | [CH3:0][c:1]1[n:2][cH:3][c:4](-[c:5]2[n:6][c:7]([NH:8][c:9]3[cH:10][cH:11][c:12]([C:13](=[O:14])[N:15]([CH3:16])[CH3:17])[cH:18][cH:19]3)[n:20][cH:21][c:22]2[F:23])[n:24]1[CH:25]([CH3:26])[CH3:27] | Cc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C | [CH3:0][c:1]1[cH:2][c:3]([NH:4][c:5]2[n:6][cH:7][c:8]([F:9])[c:10](-[c:11]3[cH:12][n:13][c:14]([CH3:15])[n:16]3[CH:17]([CH3:18])[CH3:19])[n:20]2)[cH:21][cH:22][c:23]1[C:24](=[O:25])[N:26]([CH3:27])[CH3:28] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 18, 'target molecule']]} | 2.77 | 2.86 | octanol/water distribution coefficient (logD at pH 7.4) | single_value_regression | lipo | 0 | test | Cc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C | Cc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C | Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C | Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C | ["Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C","Cc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 211 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][n:1]1[cH:2][c:3]([C:4]#[N:5])[cH:6][c:7]1-[c:8]1[c:9]2[c:10](=[O:11])[n:12]([CH3:13])[c:14](=[O:15])[n:16]([CH2:17][CH:18]3[CH2:19][CH2:20]3)[c:21]2[n:22][n:23]1[CH2:24][c:25]1[cH:26][cH:27][n:28][c:29]2[cH:30][cH:31][c:32]([Cl:33])[cH:34][c:35]12, its label for ... | 0.46 | Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | [CH3:0][n:1]1[cH:2][c:3]([C:4]#[N:5])[cH:6][c:7]1-[c:8]1[c:9]2[c:10](=[O:11])[n:12]([CH3:13])[c:14](=[O:15])[n:16]([CH2:17][CH:18]3[CH2:19][CH2:20]3)[c:21]2[n:22][n:23]1[CH2:24][c:25]1[cH:26][cH:27][n:28][c:29]2[cH:30][cH:31][c:32]([Cl:33])[cH:34][c:35]12 | CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O | [CH3:0][CH2:1][n:2]1[c:3](=[O:4])[c:5]2[c:6](-[c:7]3[cH:8][c:9]([C:10]#[N:11])[cH:12][n:13]3[CH3:14])[n:15]([CH2:16][c:17]3[cH:18][cH:19][n:20][c:21]4[cH:22][cH:23][c:24]([Cl:25])[cH:26][c:27]34)[n:28][c:29]2[n:30]([CH2:31][CH:32]2[CH2:33][CH2:34]2)[c:35]1=[O:36] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 13, 'target molecule']]} | 3.67 | 4.13 | octanol/water distribution coefficient (logD at pH 7.4) | single_value_regression | lipo | 0 | test | CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O | CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O | Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | ["Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12","CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 213 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][N:1]([C:2](=[O:3])[CH2:4][c:5]1[cH:6][cH:7][c:8](-[n:9]2[cH:10][n:11][n:12][n:13]2)[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][n:30]2)[CH2:31][CH2:32]1, its label for the property of octa... | 0.2 | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cn2)CC1 | [CH3:0][N:1]([C:2](=[O:3])[CH2:4][c:5]1[cH:6][cH:7][c:8](-[n:9]2[cH:10][n:11][n:12][n:13]2)[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][n:30]2)[CH2:31][CH2:32]1 | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)C[C@@H]1F | [CH3:0][N:1]([C:2](=[O:3])[CH2:4][c:5]1[cH:6][cH:7][c:8](-[n:9]2[cH:10][n:11][n:12][n:13]2)[cH:14][cH:15]1)[C@@H:16]1[CH2:17][CH2:18][N:19]([CH2:20][c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][n:30]2)[CH2:31][C@@H:32]1[F:33] | [[], []] | [[['Fluoride', 1, [[33]]]], []] | [] | {'Fluoride ([F:33])': [[33, 32, 'target molecule']]} | 1.9 | 2.1 | octanol/water distribution coefficient (logD at pH 7.4) | single_value_regression | lipo | 0 | test | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)C[C@@H]1F | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)C[C@@H]1F | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cn2)CC1 | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cn2)CC1 | ["CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cn2)CC1","CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)C[C@@H]1F"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 217 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][NH:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][cH:12][c:13](-[c:14]3[cH:15][n:16][c:17]([CH3:18])[n:19]3[CH:20]([CH3:21])[CH3:22])[n:23]2)[cH:24][c:25]1[F:26], its label for the property of octanol/water distribution coefficient (logD at pH 7... | -0.21 | CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F | [CH3:0][NH:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][cH:12][c:13](-[c:14]3[cH:15][n:16][c:17]([CH3:18])[n:19]3[CH:20]([CH3:21])[CH3:22])[n:23]2)[cH:24][c:25]1[F:26] | Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C | [CH3:0][c:1]1[n:2][cH:3][c:4](-[c:5]2[cH:6][cH:7][n:8][c:9]([NH:10][c:11]3[cH:12][cH:13][c:14]([C:15](=[O:16])[N:17]([CH3:18])[CH3:19])[c:20]([F:21])[cH:22]3)[n:23]2)[n:24]1[CH:25]([CH3:26])[CH3:27] | [[], []] | [[], [['C1 alkane', 1, [[19]]]]] | [] | {'C1 alkane ([CH3:19])': [[19, 1, 'target molecule']]} | 2.95 | 2.74 | octanol/water distribution coefficient (logD at pH 7.4) | single_value_regression | lipo | 0 | test | Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C | Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C | CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F | CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F | ["CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F","Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 231 | 1 |
For a molecule whose SMILES with atom number is [O:0]=[C:1]1[CH2:2][O:3][c:4]2[cH:5][cH:6][c:7]([CH2:8][NH:9][CH:10]3[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][N:16]4[C:17](=[O:18])[CH2:19][O:20][c:21]5[cH:22][cH:23][c:24]([Cl:25])[cH:26][c:27]54)[CH2:28][CH2:29]3)[n:30][c:31]2[NH:32]1, its label for the property of octa... | False | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | [O:0]=[C:1]1[CH2:2][O:3][c:4]2[cH:5][cH:6][c:7]([CH2:8][NH:9][CH:10]3[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][N:16]4[C:17](=[O:18])[CH2:19][O:20][c:21]5[cH:22][cH:23][c:24]([Cl:25])[cH:26][c:27]54)[CH2:28][CH2:29]3)[n:30][c:31]2[NH:32]1 | CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | [CH3:0][C:1](=[O:2])[c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[N:9]([CH2:10][CH2:11][N:12]1[CH2:13][CH2:14][CH:15]([NH:16][CH2:17][c:18]3[cH:19][cH:20][c:21]4[c:22]([n:23]3)[NH:24][C:25](=[O:26])[CH2:27][O:28]4)[CH2:29][CH2:30]1)[C:31](=[O:32])[CH2:33][O:34]2 | [[['Arylchloride', 1, [[25]]]], []] | [[['Ketone', 1, [[1, 2]]]], [['C1 alkane', 1, [[0]]]]] | [['Arylchloride', [[25]]]] | {'Ketone ([C:1]=[O:2])': [[1, 0, 'C1 alkane ([CH3:0])'], [1, 24, 'target molecule']]} | 1.33 | 0.37 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_bool_regression | lipo | 0 | test | CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | ["O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1","CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 235 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][c:1]1[o:2][c:3]([C:4]#[N:5])[cH:6][c:7]1-[c:8]1[c:9]2[c:10](=[O:11])[n:12]([CH3:13])[c:14](=[O:15])[n:16]([CH2:17][CH:18]3[CH2:19][CH2:20]3)[c:21]2[n:22][n:23]1[CH2:24][c:25]1[cH:26][cH:27][n:28][c:29]2[cH:30][cH:31][c:32]([Cl:33])[cH:34][c:35]12, its label for t... | False | Cc1oc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | [CH3:0][c:1]1[o:2][c:3]([C:4]#[N:5])[cH:6][c:7]1-[c:8]1[c:9]2[c:10](=[O:11])[n:12]([CH3:13])[c:14](=[O:15])[n:16]([CH2:17][CH:18]3[CH2:19][CH2:20]3)[c:21]2[n:22][n:23]1[CH2:24][c:25]1[cH:26][cH:27][n:28][c:29]2[cH:30][cH:31][c:32]([Cl:33])[cH:34][c:35]12 | Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | [CH3:0][c:1]1[o:2][c:3]([S:4]([CH3:5])(=[O:6])=[O:7])[cH:8][c:9]1-[c:10]1[c:11]2[c:12](=[O:13])[n:14]([CH3:15])[c:16](=[O:17])[n:18]([CH2:19][CH:20]3[CH2:21][CH2:22]3)[c:23]2[n:24][n:25]1[CH2:26][c:27]1[cH:28][cH:29][n:30][c:31]2[cH:32][cH:33][c:34]([Cl:35])[cH:36][c:37]12 | [[['Nitrile', 1, [[5, 4]]]], []] | [[['Sulfonyl', 1, [[4, 6, 7]]]], [['C1 alkane', 1, [[5]]]]] | [['Nitrile', [[5, 4]]]] | {'Sulfonyl ([S:4](=[O:6])=[O:7])': [[4, 3, 'target molecule'], [4, 5, 'C1 alkane ([CH3:5])']]} | 4.26 | 3.2 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_bool_regression | lipo | 0 | test | Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | Cc1oc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | Cc1oc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | ["Cc1oc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12","Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 241 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][N:2]([C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][CH2:21][CH:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[cH:30][cH:31][c:32]([NH:33][C:34]([CH3:35])=[O:36])... | True | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1 | [CH3:0][CH2:1][N:2]([C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][CH2:21][CH:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[cH:30][cH:31][c:32]([NH:33][C:34]([CH3:35])=[O:36])[cH:37][cH:38]2)[CH2:39][CH2:40]1 | CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | [CH3:0][CH2:1][N:2]([C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([S:10]([NH2:11])(=[O:12])=[O:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][CH2:21][CH:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[CH2:35][CH2:36]1 | [[['Amide', 1, [[34, 36, 33]]], ['Sulfonyl', 1, [[10, 12, 13]]]], [['C1 alkane', 2, [[11], [35]]]]] | [[['Sulfonamide', 1, [[10, 12, 13, 11]]]], []] | [['Amide', [[34, 36, 33]]], ['Sulfonyl', [[10, 12, 13]]], ['C1 alkane', [[11], [35]]]] | {'Sulfonamide ([S:10]([NH2:11])(=[O:12])=[O:13])': [[10, 9, 'target molecule']]} | 2.09 | 2.4 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_bool_regression | lipo | 0 | test | CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1 | ["CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1","CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 243 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][N:2]([CH2:3][CH3:4])[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11](=[C:12]2[CH2:13][CH2:14][N:15]([CH2:16][c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]3)[CH2:24][CH2:25]2)[c:26]2[cH:27][cH:28][cH:29][n:30][cH:31]2)[cH:32][cH:33]1, its label for the prope... | True | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1 | [CH3:0][CH2:1][N:2]([CH2:3][CH3:4])[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11](=[C:12]2[CH2:13][CH2:14][N:15]([CH2:16][c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]3)[CH2:24][CH2:25]2)[c:26]2[cH:27][cH:28][cH:29][n:30][cH:31]2)[cH:32][cH:33]1 | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1 | [CH3:0][CH2:1][N:2]([CH2:3][CH3:4])[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11](=[C:12]2[CH2:13][CH2:14][N:15]([CH2:16][c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]3)[CH2:24][CH2:25]2)[c:26]2[cH:27][cH:28][cH:29][c:30]3[cH:31][cH:32][cH:33][n:34][c:35]23)[cH:36][cH:37]1 | [[['pyridine', 1, [[27, 26, 31, 30, 29, 28]]]], []] | [[['quinoline', 1, [[28, 27, 26, 35, 34, 33, 32, 31, 30, 29]]]], []] | [['pyridine', [[27, 26, 31, 30, 29, 28]]]] | {'quinoline ([c:26]1[cH:27][cH:28][cH:29][c:30]2[cH:31][cH:32][cH:33][n:34][c:35]12)': [[26, 11, 'target molecule']]} | 3.65 | 3.86 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_bool_regression | lipo | 0 | test | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1 | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1 | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1 | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1 | ["CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1","CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 244 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][N:15]([c:16]3[cH:17][cH:18][c:19]([CH3:20])[n:21][n:22]3)[CH2:23][CH2:24]2)[n:25][cH:26]1, its label for the property of octanol/water distribution coefficient (logD at ... | True | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)nc1 | [CH3:0][CH2:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][N:15]([c:16]3[cH:17][cH:18][c:19]([CH3:20])[n:21][n:22]3)[CH2:23][CH2:24]2)[n:25][cH:26]1 | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1 | [CH3:0][CH2:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][N:15]([c:16]3[cH:17][cH:18][c:19]([CH3:20])[n:21][n:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26]1 | [[['pyridine', 1, [[6, 5, 26, 25, 8, 7]]]], []] | [[['Benzene', 1, [[5, 6, 7, 8, 25, 26]]]], []] | [['pyridine', [[6, 5, 26, 25, 8, 7]]]] | {'Benzene ([c:5]1[cH:6][cH:7][c:8][cH:25][cH:26]1)': [[5, 3, 'target molecule'], [8, 9, 'target molecule']]} | 3.76 | 4.42 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_bool_regression | lipo | 0 | test | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1 | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1 | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)nc1 | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)nc1 | ["CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)nc1","CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 246 | 1 |
For a molecule whose SMILES with atom number is [O:0]=[c:1]1[nH:2][c:3]2[c:4]([OH:5])[cH:6][cH:7][c:8]([C@@H:9]([OH:10])[CH2:11][NH:12][CH2:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][c:19]([CH2:20][NH:21][CH2:22][CH2:23][CH2:24][c:25]4[cH:26][cH:27][cH:28][cH:29][cH:30]4)[cH:31]3)[c:32]2[s:33]1, its label for the propert... | True | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1 | [O:0]=[c:1]1[nH:2][c:3]2[c:4]([OH:5])[cH:6][cH:7][c:8]([C@@H:9]([OH:10])[CH2:11][NH:12][CH2:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][c:19]([CH2:20][NH:21][CH2:22][CH2:23][CH2:24][c:25]4[cH:26][cH:27][cH:28][cH:29][cH:30]4)[cH:31]3)[c:32]2[s:33]1 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1 | [O:0]=[c:1]1[nH:2][c:3]2[c:4]([OH:5])[cH:6][cH:7][c:8]([C@@H:9]([OH:10])[CH2:11][NH:12][CH2:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][c:19]([CH2:20][NH:21][CH2:22][c:23]4[cH:24][cH:25][cH:26][cH:27][c:28]4[Cl:29])[cH:30]3)[c:31]2[s:32]1 | [[], [['C2 alkane', 1, [[22, 23]]]]] | [[['Arylchloride', 1, [[29]]]], []] | [['C2 alkane', [[22, 23]]]] | {'Arylchloride ([Cl:29])': [[29, 30, 'target molecule']]} | 1.11 | 1.85 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_bool_regression | lipo | 0 | test | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1 | ["O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1","O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 258 | 1 |
For a molecule whose SMILES with atom number is [NH2:0][C:1]1([C:2](=[O:3])[NH:4][CH:5]([CH2:6][CH2:7][OH:8])[c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[CH2:16][CH2:17][N:18]([c:19]2[n:20][cH:21][n:22][c:23]3[nH:24][cH:25][cH:26][c:27]23)[CH2:28][CH2:29]1, its label for the property of octanol/water distributi... | True | NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | [NH2:0][C:1]1([C:2](=[O:3])[NH:4][CH:5]([CH2:6][CH2:7][OH:8])[c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[CH2:16][CH2:17][N:18]([c:19]2[n:20][cH:21][n:22][c:23]3[nH:24][cH:25][cH:26][c:27]23)[CH2:28][CH2:29]1 | NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | [NH2:0][C:1]1([C:2](=[O:3])[NH:4][CH:5]([CH2:6][CH2:7][CH2:8][N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[c:15]2[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]2)[CH2:22][CH2:23][N:24]([c:25]2[n:26][cH:27][n:28][c:29]3[nH:30][cH:31][cH:32][c:33]23)[CH2:34][CH2:35]1 | [[['Hydroxy', 1, [[8]]]], []] | [[['morpholine', 1, [[10, 11, 12, 13, 14, 9]]]], [['C1 alkane', 1, [[8]]]]] | [['Hydroxy', [[8]]]] | {'C1 alkane ([CH2:8])': [[8, 7, 'target molecule'], [8, 9, 'morpholine ([N:9]1[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1)']]} | 2.5 | 2.7 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_bool_regression | lipo | 0 | test | NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | ["NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1","NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 259 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][c:1]1[cH:2][c:3]([O:4][CH:5]2[CH2:6][CH2:7][N:8]([CH2:9][CH:10]3[CH2:11][CH2:12][N:13]([C@@H:14]([CH2:15][c:16]4[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]4)[C:23](=[O:24])[OH:25])[CH2:26][CH2:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31][c:32]1[Cl:33], its label for the ... | 0.47000000000000003 | Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl | [CH3:0][c:1]1[cH:2][c:3]([O:4][CH:5]2[CH2:6][CH2:7][N:8]([CH2:9][CH:10]3[CH2:11][CH2:12][N:13]([C@@H:14]([CH2:15][c:16]4[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]4)[C:23](=[O:24])[OH:25])[CH2:26][CH2:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31][c:32]1[Cl:33] | Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | [CH3:0][c:1]1[cH:2][cH:3][c:4]([CH2:5][C@@H:6]([C:7](=[O:8])[OH:9])[N:10]2[CH2:11][CH2:12][CH:13]([CH2:14][N:15]3[CH2:16][CH2:17][CH:18]([O:19][c:20]4[cH:21][cH:22][c:23]([Cl:24])[c:25]([Cl:26])[cH:27]4)[CH2:28][CH2:29]3)[CH2:30][CH2:31]2)[cH:32][cH:33]1 | [[['Arylfluoride', 1, [[20]]]], [['C1 alkane', 1, [[0]]]]] | [[['Arylchloride', 1, [[26]]]], [['C1 alkane', 1, [[0]]]]] | [['Arylfluoride', [[20]]], ['C1 alkane', [[0]]]] | {'Arylchloride ([Cl:26])': [[26, 31, 'target molecule']], 'C1 alkane ([CH3:0])': [[0, 19, 'target molecule']]} | 2.54 | 3.01 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_value_regression | lipo | 0 | test | Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl | Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl | ["Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl","Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 265 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][N:15]([c:16]3[cH:17][cH:18][c:19]([CH3:20])[n:21][n:22]3)[CH2:23][CH2:24]2)[n:25][cH:26]1, its label for the property of octanol/water distribution coefficient (logD at ... | 0.66 | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)nc1 | [CH3:0][CH2:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][N:15]([c:16]3[cH:17][cH:18][c:19]([CH3:20])[n:21][n:22]3)[CH2:23][CH2:24]2)[n:25][cH:26]1 | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1 | [CH3:0][CH2:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][N:15]([c:16]3[cH:17][cH:18][c:19]([CH3:20])[n:21][n:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26]1 | [[['pyridine', 1, [[6, 5, 26, 25, 8, 7]]]], []] | [[['Benzene', 1, [[5, 6, 7, 8, 25, 26]]]], []] | [['pyridine', [[6, 5, 26, 25, 8, 7]]]] | {'Benzene ([c:5]1[cH:6][cH:7][c:8][cH:25][cH:26]1)': [[5, 3, 'target molecule'], [8, 9, 'target molecule']]} | 3.76 | 4.42 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_value_regression | lipo | 0 | test | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1 | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1 | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)nc1 | CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)nc1 | ["CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)nc1","CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 271 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][O:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[N:8]([CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][CH:14]([NH:15][CH2:16][c:17]3[cH:18][c:19]4[c:20]([cH:21][n:22]3)[O:23][CH2:24][CH2:25][O:26]4)[CH2:27][CH2:28]1)[C:29](=[O:30])[CH2:31][O:32]2, its label for the property of o... | 0.54 | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 | [CH3:0][O:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[N:8]([CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][CH:14]([NH:15][CH2:16][c:17]3[cH:18][c:19]4[c:20]([cH:21][n:22]3)[O:23][CH2:24][CH2:25][O:26]4)[CH2:27][CH2:28]1)[C:29](=[O:30])[CH2:31][O:32]2 | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 | [CH3:0][O:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[N:8]([CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][CH:14]([NH:15][CH2:16][c:17]3[cH:18][c:19]4[c:20]([cH:21][n:22]3)[O:23][CH2:24][CH2:25][O:26]4)[CH2:27][CH2:28]1)[C:29](=[O:30])[CH2:31][S:32]2 | [[['Ether', 1, [[32]]]], []] | [[['Thioether', 1, [[32]]]], []] | [['Ether', [[32]]]] | {'Thioether ([S:32])': [[32, 31, 'target molecule'], [32, 5, 'target molecule']]} | 1.24 | 1.78 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_value_regression | lipo | 0 | test | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 | ["COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2","COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 275 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][c:1]1[cH:2][cH:3][c:4]([NH:5][C:6](=[O:7])[c:8]2[cH:9][cH:10][n:11][c:12]([N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[cH:19]2)[cH:20][c:21]1[NH:22][c:23]1[cH:24][cH:25][n:26][c:27]([O:28][CH:29]2[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]2)[n:36]1, its l... | 0.8 | Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OC2CCN(C)CC2)n1 | [CH3:0][c:1]1[cH:2][cH:3][c:4]([NH:5][C:6](=[O:7])[c:8]2[cH:9][cH:10][n:11][c:12]([N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[cH:19]2)[cH:20][c:21]1[NH:22][c:23]1[cH:24][cH:25][n:26][c:27]([O:28][CH:29]2[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]2)[n:36]1 | CCCN1CCC(Oc2nccc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)n2)CC1 | [CH3:0][CH2:1][CH2:2][N:3]1[CH2:4][CH2:5][CH:6]([O:7][c:8]2[n:9][cH:10][cH:11][c:12]([NH:13][c:14]3[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]4[cH:21][cH:22][cH:23][c:24]([N:25]5[CH2:26][CH2:27][O:28][CH2:29][CH2:30]5)[cH:31]4)[cH:32][cH:33][c:34]3[CH3:35])[n:36]2)[CH2:37][CH2:38]1 | [[['pyridine', 1, [[8, 9, 10, 11, 12, 19]]]], []] | [[['Benzene', 1, [[20, 21, 22, 23, 24, 31]]]], [['C2 alkane', 1, [[0, 1]]]]] | [['pyridine', [[8, 9, 10, 11, 12, 19]]]] | {'Benzene ([c:20]1[cH:21][cH:22][cH:23][c:24][cH:31]1)': [[20, 6, 'target molecule'], [24, 13, 'target molecule']], 'C2 alkane ([CH3:0][CH2:1])': [[1, 33, 'target molecule']]} | 1.8 | 2.6 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_value_regression | lipo | 0 | test | CCCN1CCC(Oc2nccc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)n2)CC1 | CCCN1CCC(Oc2nccc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)n2)CC1 | Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OC2CCN(C)CC2)n1 | Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OC2CCN(C)CC2)n1 | ["Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OC2CCN(C)CC2)n1","CCCN1CCC(Oc2nccc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)n2)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 278 | 1 |
For a molecule whose SMILES with atom number is [CH3:0][CH2:1][N:2]([C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][CH2:21][C@@H:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[cH:30][cH:31][c:32]([S:33]([CH3:34])(=[O:35])=[O:... | 2.32 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1 | [CH3:0][CH2:1][N:2]([C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][CH2:21][C@@H:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[cH:30][cH:31][c:32]([S:33]([CH3:34])(=[O:35])=[O:36])[cH:37][cH:38]2)[CH2:39][CH2:40]1 | CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | [CH3:0][CH2:1][N:2]([C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[N:13]([CH3:14])[CH3:15])[cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][N:21]([CH2:22][CH2:23][CH:24]([c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[CH2:37][CH2:38]1 | [[['Sulfonyl', 2, [[10, 12, 13], [33, 35, 36]]]], [['C1 alkane', 2, [[11], [34]]]]] | [[['Sulfonamide', 1, [[10, 11, 12, 13]]]], [['C1 alkane', 2, [[14], [15]]]]] | [['Sulfonyl', [[10, 12, 13], [33, 35, 36]]], ['C1 alkane', [[11], [34]]]] | {'Sulfonamide ([S:10](=[O:11])(=[O:12])[N:13])': [[10, 9, 'target molecule'], [13, 14, 'C1 alkane ([CH3:14])'], [13, 15, 'C1 alkane ([CH3:15])']]} | 1.38 | 3.7 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_value_regression | lipo | 0 | test | CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1 | ["CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1","CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 281 | 1 |
For a molecule whose SMILES with atom number is [NH2:0][C:1]1([C:2](=[O:3])[NH:4][CH:5]([CH2:6][CH2:7][OH:8])[c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[CH2:16][CH2:17][N:18]([c:19]2[n:20][cH:21][n:22][c:23]3[nH:24][cH:25][cH:26][c:27]23)[CH2:28][CH2:29]1, its label for the property of octanol/water distributi... | 0.2 | NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | [NH2:0][C:1]1([C:2](=[O:3])[NH:4][CH:5]([CH2:6][CH2:7][OH:8])[c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[CH2:16][CH2:17][N:18]([c:19]2[n:20][cH:21][n:22][c:23]3[nH:24][cH:25][cH:26][c:27]23)[CH2:28][CH2:29]1 | NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | [NH2:0][C:1]1([C:2](=[O:3])[NH:4][CH:5]([CH2:6][CH2:7][CH2:8][N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[c:15]2[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]2)[CH2:22][CH2:23][N:24]([c:25]2[n:26][cH:27][n:28][c:29]3[nH:30][cH:31][cH:32][c:33]23)[CH2:34][CH2:35]1 | [[['Hydroxy', 1, [[8]]]], []] | [[['morpholine', 1, [[10, 11, 12, 13, 14, 9]]]], [['C1 alkane', 1, [[8]]]]] | [['Hydroxy', [[8]]]] | {'C1 alkane ([CH2:8])': [[8, 7, 'target molecule'], [8, 9, 'morpholine ([N:9]1[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1)']]} | 2.5 | 2.7 | octanol/water distribution coefficient (logD at pH 7.4) | interaction_value_regression | lipo | 0 | test | NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | ["NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1","NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 284 | 1 |
For a target molecule whose SMILES is COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1OC and a reference molecule whose SMILES is COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as 2.81. Does the target molecule have a hig... | True | COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1OC | [CH3:0][O:1][c:2]1[cH:3][c:4]2[n:5][cH:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]([NH:12][c:13]3[cH:14][cH:15][cH:16][c:17]([Cl:18])[c:19]3[F:20])[c:21]2[cH:22][c:23]1[O:24][CH3:25] | COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC | [CH3:0][O:1][c:2]1[cH:3][c:4]2[n:5][cH:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]([NH:12][c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]2[cH:21][c:22]1[O:23][CH3:24] | [[['Arylchloride', 1, [[18]]]], []] | [[], []] | [['Arylchloride', [[18]]]] | {} | 3.6 | 2.81 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC | COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC | COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1OC | COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1OC | ["COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1OC","COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 288 | 1 |
For a target molecule whose SMILES is Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 and a reference molecule whose SMILES is C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at... | False | Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | [CH3:0][n:1]1[cH:2][c:3]([C:4]#[N:5])[cH:6][c:7]1-[c:8]1[c:9]2[c:10](=[O:11])[n:12]([CH3:13])[c:14](=[O:15])[n:16]([CH2:17][CH:18]3[CH2:19][CH2:20]3)[c:21]2[n:22][n:23]1[CH2:24][c:25]1[cH:26][cH:27][n:28][c:29]2[cH:30][cH:31][c:32]([Cl:33])[cH:34][c:35]12 | C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O | [CH:0]#[C:1][CH2:2][n:3]1[c:4](=[O:5])[c:6]2[c:7](-[c:8]3[cH:9][c:10]([C:11]#[N:12])[cH:13][n:14]3[CH3:15])[n:16]([CH2:17][c:18]3[cH:19][cH:20][n:21][c:22]4[cH:23][cH:24][c:25]([Cl:26])[cH:27][c:28]34)[n:29][c:30]2[n:31]([CH2:32][CH:33]2[CH2:34][CH2:35]2)[c:36]1=[O:37] | [[], []] | [[['Alkyne', 1, [[0, 1]]]], []] | [] | {'Alkyne ([CH:0]#[C:1])': [[1, 13, 'target molecule']]} | 3.67 | 3.96 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O | C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O | Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | ["Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12","C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 290 | 1 |
For a target molecule whose SMILES is CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 and a reference molecule whose SMILES is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as 4.26. Does the targe... | False | CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 | [CH3:0][N:1]1[CH2:2][CH2:3][CH2:4][CH:5]([CH2:6][N:7]2[CH2:8][CH2:9][N:10]([C:11](=[O:12])[NH:13][c:14]3[cH:15][cH:16][c:17]([Cl:18])[c:19]([Cl:20])[cH:21]3)[CH2:22][CH2:23]2)[CH2:24]1 | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1 | [O:0]=[C:1]([NH:2][c:3]1[cH:4][cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10]1)[N:11]1[CH2:12][CH2:13][N:14]([CH2:15][C@@H:16]2[CH2:17][CH2:18][CH2:19][N:20]([CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[CH2:28]2)[CH2:29][CH2:30]1 | [[], []] | [[['Benzene', 1, [[22, 23, 24, 25, 26, 27]]]], []] | [] | {'Benzene ([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)': [[22, 0, 'target molecule']]} | 1.98 | 4.26 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1 | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1 | CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 | CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 | ["CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1","O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 293 | 1 |
For a target molecule whose SMILES is Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 and a reference molecule whose SMILES is Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as 2.54. Does the target ... | True | Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | [CH3:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][n:7]([CH3:8])[c:9]([CH3:10])[n:11]2)[cH:12][c:13]1[NH:14][C:15](=[O:16])[c:17]1[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][n:28]2)[cH:29][cH:30]1 | Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | [CH3:0][c:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][n:7]([CH3:8])[cH:9][n:10]2)[cH:11][c:12]1[NH:13][C:14](=[O:15])[c:16]1[cH:17][cH:18][c:19]([O:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][n:27]2)[cH:28][cH:29]1 | [[], [['C1 alkane', 1, [[10]]]]] | [[], []] | [['C1 alkane', [[10]]]] | {} | 2.71 | 2.54 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | ["Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1","Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 295 | 1 |
For a target molecule whose SMILES is Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl and a reference molecule whose SMILES is Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4)... | False | Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl | [CH3:0][c:1]1[cH:2][c:3]([O:4][CH:5]2[CH2:6][CH2:7][N:8]([CH2:9][CH:10]3[CH2:11][CH2:12][N:13]([C@@H:14]([CH2:15][c:16]4[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]4)[C:23](=[O:24])[OH:25])[CH2:26][CH2:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31][c:32]1[Cl:33] | Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | [CH3:0][c:1]1[cH:2][cH:3][c:4]([CH2:5][C@@H:6]([C:7](=[O:8])[OH:9])[N:10]2[CH2:11][CH2:12][CH:13]([CH2:14][N:15]3[CH2:16][CH2:17][CH:18]([O:19][c:20]4[cH:21][cH:22][c:23]([Cl:24])[c:25]([Cl:26])[cH:27]4)[CH2:28][CH2:29]3)[CH2:30][CH2:31]2)[cH:32][cH:33]1 | [[['Arylfluoride', 1, [[20]]]], [['C1 alkane', 1, [[0]]]]] | [[['Arylchloride', 1, [[26]]]], [['C1 alkane', 1, [[0]]]]] | [['Arylfluoride', [[20]]], ['C1 alkane', [[0]]]] | {'Arylchloride ([Cl:26])': [[26, 31, 'target molecule']], 'C1 alkane ([CH3:0])': [[0, 19, 'target molecule']]} | 2.54 | 3.01 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl | Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl | ["Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl","Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 298 | 1 |
For a target molecule whose SMILES is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1 and a reference molecule whose SMILES is CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at... | False | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1 | [CH3:0][CH2:1][N:2]([C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([S:10]([CH3:11])(=[O:12])=[O:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][CH2:21][CH:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[cH:30][cH:31][c:32]([NH:33][C:34]([CH3:35])=[O:36])[cH:37][cH:38]2)[CH2:39][CH2:40]1 | CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | [CH3:0][CH2:1][N:2]([C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([S:10]([NH2:11])(=[O:12])=[O:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][CH2:21][CH:22]([c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[CH2:35][CH2:36]1 | [[['Amide', 1, [[34, 36, 33]]], ['Sulfonyl', 1, [[10, 12, 13]]]], [['C1 alkane', 2, [[11], [35]]]]] | [[['Sulfonamide', 1, [[10, 12, 13, 11]]]], []] | [['Amide', [[34, 36, 33]]], ['Sulfonyl', [[10, 12, 13]]], ['C1 alkane', [[11], [35]]]] | {'Sulfonamide ([S:10]([NH2:11])(=[O:12])=[O:13])': [[10, 9, 'target molecule']]} | 2.09 | 2.4 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1 | ["CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1","CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 305 | 1 |
For a target molecule whose SMILES is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1 and a reference molecule whose SMILES is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as 3.8... | False | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1 | [CH3:0][CH2:1][N:2]([CH2:3][CH3:4])[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11](=[C:12]2[CH2:13][CH2:14][N:15]([CH2:16][c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]3)[CH2:24][CH2:25]2)[c:26]2[cH:27][cH:28][cH:29][n:30][cH:31]2)[cH:32][cH:33]1 | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1 | [CH3:0][CH2:1][N:2]([CH2:3][CH3:4])[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11](=[C:12]2[CH2:13][CH2:14][N:15]([CH2:16][c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]3)[CH2:24][CH2:25]2)[c:26]2[cH:27][cH:28][cH:29][c:30]3[cH:31][cH:32][cH:33][n:34][c:35]23)[cH:36][cH:37]1 | [[['pyridine', 1, [[27, 26, 31, 30, 29, 28]]]], []] | [[['quinoline', 1, [[28, 27, 26, 35, 34, 33, 32, 31, 30, 29]]]], []] | [['pyridine', [[27, 26, 31, 30, 29, 28]]]] | {'quinoline ([c:26]1[cH:27][cH:28][cH:29][c:30]2[cH:31][cH:32][cH:33][n:34][c:35]12)': [[26, 11, 'target molecule']]} | 3.65 | 3.86 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1 | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1 | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1 | CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1 | ["CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1","CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 307 | 1 |
For a target molecule whose SMILES is CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1 and a reference molecule whose SMILES is CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4... | True | CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1 | [CH3:0][O:1][C@@H:2]1[CH2:3][N:4]([CH2:5][c:6]2[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[CH2:16][CH2:17][C@@H:18]1[N:19]([CH3:20])[C:21](=[O:22])[CH2:23][c:24]1[cH:25][cH:26][c:27](-[n:28]2[cH:29][n:30][n:31][n:32]2)[cH:33][cH:34]1 | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | [CH3:0][N:1]([C:2](=[O:3])[CH2:4][c:5]1[cH:6][cH:7][c:8](-[n:9]2[cH:10][n:11][n:12][n:13]2)[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][N:19]([CH2:20][c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]2)[CH2:31][CH2:32]1 | [[['Ether', 1, [[1]]]], [['C1 alkane', 1, [[0]]]]] | [[], []] | [['Ether', [[1]]], ['C1 alkane', [[0]]]] | {} | 3.1 | 3.0 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1 | CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1 | ["CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1","CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 311 | 1 |
For a target molecule whose SMILES is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccn2)c1=O)C(=O)C(F)(F)F and a reference molecule whose SMILES is CC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F, the reference molecule has the label for the property of octanol/water distribution coefficient... | True | CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccn2)c1=O)C(=O)C(F)(F)F | [CH3:0][CH:1]([CH3:2])[CH:3]([NH:4][C:5](=[O:6])[CH2:7][n:8]1[c:9](-[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][c:18]([NH:19][C:20](=[O:21])[O:22][CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][n:29]2)[c:30]1=[O:31])[C:32](=[O:33])[C:34]([F:35])([F:36])[F:37] | CC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F | [CH3:0][CH:1]([CH3:2])[CH:3]([NH:4][C:5](=[O:6])[CH2:7][n:8]1[c:9](-[c:10]2[cH:11][cH:12][cH:13][c:14]([C:15](=[O:16])[OH:17])[cH:18]2)[cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[O:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[c:33]1=[O:34])[C:35](=[O:36])[C:37]([F:38])([F:39])[F:40] | [[['pyridine', 1, [[26, 25, 24, 29, 28, 27]]]], []] | [[['Carboxylic acid', 1, [[15, 16, 17]]], ['Benzene', 1, [[27, 28, 29, 30, 31, 32]]]], []] | [['pyridine', [[26, 25, 24, 29, 28, 27]]]] | {'Benzene ([c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1)': [[27, 23, 'target molecule']], 'Carboxylic acid ([C:15](=[O:16])[OH:17])': [[15, 14, 'target molecule']]} | 1.9100000000000001 | 1.2 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | CC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F | CC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F | CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccn2)c1=O)C(=O)C(F)(F)F | CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccn2)c1=O)C(=O)C(F)(F)F | ["CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccn2)c1=O)C(=O)C(F)(F)F","CC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 314 | 1 |
For a target molecule whose SMILES is COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 and a reference molecule whose SMILES is COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as 1.78. Does th... | False | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 | [CH3:0][O:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[N:8]([CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][CH:14]([NH:15][CH2:16][c:17]3[cH:18][c:19]4[c:20]([cH:21][n:22]3)[O:23][CH2:24][CH2:25][O:26]4)[CH2:27][CH2:28]1)[C:29](=[O:30])[CH2:31][O:32]2 | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 | [CH3:0][O:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[N:8]([CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][CH:14]([NH:15][CH2:16][c:17]3[cH:18][c:19]4[c:20]([cH:21][n:22]3)[O:23][CH2:24][CH2:25][O:26]4)[CH2:27][CH2:28]1)[C:29](=[O:30])[CH2:31][S:32]2 | [[['Ether', 1, [[32]]]], []] | [[['Thioether', 1, [[32]]]], []] | [['Ether', [[32]]]] | {'Thioether ([S:32])': [[32, 31, 'target molecule'], [32, 5, 'target molecule']]} | 1.24 | 1.78 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 | COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 | ["COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2","COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 317 | 1 |
For a target molecule whose SMILES is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 and a reference molecule whose SMILES is CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as 3.8. Doe... | False | Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 | [CH3:0][c:1]1[cH:2][cH:3][c:4]([CH2:5][OH:6])[cH:7][c:8]1[N:9]([CH3:10])[c:11]1[cH:12][cH:13][n:14][c:15]([NH:16][c:17]2[cH:18][c:19]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26][c:27]([N:28]3[CH2:29][CH2:30][O:31][CH2:32][CH2:33]3)[cH:34]2)[n:35]1 | CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C | [CH3:0][CH2:1][N:2]([c:3]1[cH:4][cH:5][n:6][c:7]([NH:8][c:9]2[cH:10][c:11]([N:12]3[CH2:13][CH2:14][O:15][CH2:16][CH2:17]3)[cH:18][c:19]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26]2)[n:27]1)[c:28]1[cH:29][c:30]([CH2:31][OH:32])[cH:33][cH:34][c:35]1[CH3:36] | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 10, 'target molecule']]} | 2.94 | 3.8 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C | CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C | Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 | Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 | ["Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1","CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 319 | 1 |
For a target molecule whose SMILES is NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12 and a reference molecule whose SMILES is NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3F)sc12, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as 1.97. Does the target mo... | True | NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12 | [NH2:0][C:1](=[O:2])[c:3]1[cH:4][n:5][c:6]([NH:7][C@H:8]2[CH2:9][CH2:10][CH2:11][NH:12][CH2:13]2)[c:14]2[cH:15][c:16](-[c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]3)[s:24][c:25]12 | NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3F)sc12 | [NH2:0][C:1](=[O:2])[c:3]1[cH:4][n:5][c:6]([NH:7][C@H:8]2[CH2:9][CH2:10][CH2:11][NH:12][CH2:13]2)[c:14]2[cH:15][c:16](-[c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][c:23]3[F:24])[s:25][c:26]12 | [[], []] | [[['Arylfluoride', 1, [[24]]]], []] | [] | {'Arylfluoride ([F:24])': [[24, 23, 'target molecule']]} | 2.01 | 1.97 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3F)sc12 | NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3F)sc12 | NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12 | NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12 | ["NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12","NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3F)sc12"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 320 | 1 |
For a target molecule whose SMILES is COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)Cc1ccnc(F)c1 and a reference molecule whose SMILES is COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as -0.87. Do... | True | COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)Cc1ccnc(F)c1 | [CH3:0][O:1][c:2]1[cH:3][c:4]([O:5][CH3:6])[c:7]([S:8](=[O:9])(=[O:10])[N:11]2[c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]3[CH2:18][CH2:19][CH:20]2[CH3:21])[cH:22][c:23]1[NH:24][C:25](=[O:26])[CH2:27][c:28]1[cH:29][cH:30][n:31][c:32]([F:33])[cH:34]1 | COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O | [CH3:0][O:1][c:2]1[cH:3][c:4]([O:5][CH3:6])[c:7]([S:8](=[O:9])(=[O:10])[N:11]2[c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]3[CH2:18][CH2:19][CH:20]2[CH3:21])[cH:22][c:23]1[NH:24][C:25](=[O:26])[CH2:27][CH2:28][C:29](=[O:30])[OH:31] | [[['Arylfluoride', 1, [[33]]], ['pyridine', 1, [[28, 29, 30, 31, 32, 34]]]], []] | [[['Carboxylic acid', 1, [[29, 30, 31]]]], [['C1 alkane', 1, [[28]]]]] | [['Arylfluoride', [[33]]], ['pyridine', [[28, 29, 30, 31, 32, 34]]]] | {'C1 alkane ([CH2:28])': [[28, 27, 'target molecule'], [28, 29, 'Carboxylic acid ([C:29](=[O:30])[OH:31])']]} | 2.49 | -0.87 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O | COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O | COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)Cc1ccnc(F)c1 | COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)Cc1ccnc(F)c1 | ["COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)Cc1ccnc(F)c1","COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 325 | 1 |
For a target molecule whose SMILES is O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccc(F)cc1 and a reference molecule whose SMILES is O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as 1.59. Does the target ... | True | O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccc(F)cc1 | [O:0]=[C:1]([NH:2][c:3]1[cH:4][cH:5][cH:6][c:7]([OH:8])[cH:9]1)[c:10]1[cH:11][cH:12][c:13]([O:14][CH2:15][CH2:16][CH2:17][N:18]2[CH2:19][CH2:20][CH2:21][CH2:22]2)[cH:23][c:24]1[O:25][CH2:26][c:27]1[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]1 | O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1 | [O:0]=[C:1]([NH:2][c:3]1[cH:4][cH:5][cH:6][c:7]([OH:8])[cH:9]1)[c:10]1[cH:11][cH:12][c:13]([O:14][CH2:15][CH2:16][CH2:17][N:18]2[CH2:19][CH2:20][CH2:21][CH2:22]2)[cH:23][c:24]1[O:25][CH2:26][c:27]1[cH:28][cH:29][cH:30][n:31][cH:32]1 | [[['Arylfluoride', 1, [[31]]], ['Benzene', 1, [[27, 28, 29, 30, 32, 33]]]], []] | [[['pyridine', 1, [[28, 27, 32, 31, 30, 29]]]], []] | [['Arylfluoride', [[31]]], ['Benzene', [[27, 28, 29, 30, 32, 33]]]] | {'pyridine ([c:27]1[cH:28][cH:29][cH:30][n:31][cH:32]1)': [[27, 26, 'target molecule']]} | 3.2 | 1.5899999999999999 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1 | O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1 | O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccc(F)cc1 | O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccc(F)cc1 | ["O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccc(F)cc1","O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 326 | 1 |
For a target molecule whose SMILES is CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F and a reference molecule whose SMILES is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as 2.74. Does the target mole... | True | CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F | [CH3:0][NH:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][cH:12][c:13](-[c:14]3[cH:15][n:16][c:17]([CH3:18])[n:19]3[CH:20]([CH3:21])[CH3:22])[n:23]2)[cH:24][c:25]1[F:26] | Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C | [CH3:0][c:1]1[n:2][cH:3][c:4](-[c:5]2[cH:6][cH:7][n:8][c:9]([NH:10][c:11]3[cH:12][cH:13][c:14]([C:15](=[O:16])[N:17]([CH3:18])[CH3:19])[c:20]([F:21])[cH:22]3)[n:23]2)[n:24]1[CH:25]([CH3:26])[CH3:27] | [[], []] | [[], [['C1 alkane', 1, [[19]]]]] | [] | {'C1 alkane ([CH3:19])': [[19, 1, 'target molecule']]} | 2.95 | 2.74 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C | Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C | CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F | CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F | ["CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F","Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 327 | 1 |
For a target molecule whose SMILES is C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CC5CC5C4)nc32)[C@H](O)[C@@H]1O and a reference molecule whose SMILES is C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCOC4)nc32)[C@H](O)[C@@H]1O, the reference molecule has the label for the property of octanol/water distribution coefficient (logD at pH 7.4) as -0... | True | C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CC5CC5C4)nc32)[C@H](O)[C@@H]1O | [CH3:0][C@H:1]1[O:2][C@@H:3]([n:4]2[cH:5][n:6][c:7]3[c:8]([NH2:9])[n:10][c:11]([O:12][CH:13]4[CH2:14][CH:15]5[CH2:16][CH:17]5[CH2:18]4)[n:19][c:20]23)[C@H:21]([OH:22])[C@@H:23]1[OH:24] | C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCOC4)nc32)[C@H](O)[C@@H]1O | [CH3:0][C@H:1]1[O:2][C@@H:3]([n:4]2[cH:5][n:6][c:7]3[c:8]([NH2:9])[n:10][c:11]([O:12][CH:13]4[CH2:14][CH2:15][O:16][CH2:17]4)[n:18][c:19]23)[C@H:20]([OH:21])[C@@H:22]1[OH:23] | [[], [['C6 alkane', 1, [[13, 14, 15, 16, 17, 18]]]]] | [[['tetrahydrofuran', 1, [[13, 14, 15, 16, 17]]]], []] | [['C6 alkane', [[13, 14, 15, 16, 17, 18]]]] | {'tetrahydrofuran ([CH:13]1[CH2:14][CH2:15][O:16][CH2:17]1)': [[13, 12, 'target molecule']]} | 1.6600000000000001 | -0.06 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_bool_regression | lipo | 0 | test | C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCOC4)nc32)[C@H](O)[C@@H]1O | C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCOC4)nc32)[C@H](O)[C@@H]1O | C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CC5CC5C4)nc32)[C@H](O)[C@@H]1O | C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CC5CC5C4)nc32)[C@H](O)[C@@H]1O | ["C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CC5CC5C4)nc32)[C@H](O)[C@@H]1O","C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCOC4)nc32)[C@H](O)[C@@H]1O"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 331 | 1 |
For a target molecule whose SMILES is CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 and a reference molecule whose SMILES is CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1, the reference molecule has the value for the property of octanol/water distribution coefficient (logD at pH ... | -0.37 | CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | [CH3:0][CH2:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8](-[n:9]3[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[n:17]3)[c:18](-[c:19]3[cH:20][n:21][cH:22][c:23]([C:24](=[O:25])[OH:26])[cH:27]3)[cH:28][n:29][c:30]2[nH:31]1 | CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | [CH3:0][CH:1]([CH3:2])[NH:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9](-[n:10]3[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[n:18]3)[c:19](-[c:20]3[cH:21][n:22][cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28]3)[cH:29][n:30][c:31]2[nH:32]1 | [[], []] | [[], [['C1 alkane', 1, [[0]]]]] | [] | {'C1 alkane ([CH3:0])': [[0, 1, 'target molecule']]} | -0.99 | -0.62 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_value_regression | lipo | 0 | test | CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | ["CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1","CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 335 | 1 |
For a target molecule whose SMILES is O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 and a reference molecule whose SMILES is CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2, the reference molecule has the value for the property of octanol/water distribution coefficient (logD at pH 7.4) as 0.37.... | 0.96 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | [O:0]=[C:1]1[CH2:2][O:3][c:4]2[cH:5][cH:6][c:7]([CH2:8][NH:9][CH:10]3[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][N:16]4[C:17](=[O:18])[CH2:19][O:20][c:21]5[cH:22][cH:23][c:24]([Cl:25])[cH:26][c:27]54)[CH2:28][CH2:29]3)[n:30][c:31]2[NH:32]1 | CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | [CH3:0][C:1](=[O:2])[c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[N:9]([CH2:10][CH2:11][N:12]1[CH2:13][CH2:14][CH:15]([NH:16][CH2:17][c:18]3[cH:19][cH:20][c:21]4[c:22]([n:23]3)[NH:24][C:25](=[O:26])[CH2:27][O:28]4)[CH2:29][CH2:30]1)[C:31](=[O:32])[CH2:33][O:34]2 | [[['Arylchloride', 1, [[25]]]], []] | [[['Ketone', 1, [[1, 2]]]], [['C1 alkane', 1, [[0]]]]] | [['Arylchloride', [[25]]]] | {'Ketone ([C:1]=[O:2])': [[1, 0, 'C1 alkane ([CH3:0])'], [1, 24, 'target molecule']]} | 1.33 | 0.37 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_value_regression | lipo | 0 | test | CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | ["O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1","CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 337 | 1 |
For a target molecule whose SMILES is N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1 and a reference molecule whose SMILES is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1, the reference molecule has the value for the property of octanol/water distribution coefficient (logD at pH 7.4)... | -1.2 | N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1 | [N:0]#[C:1][c:2]1[cH:3][n:4][c:5]([N:6]2[CH2:7][CH2:8][N:9]([C:10](=[O:11])[C@@H:12]3[CH2:13][CH2:14][CH2:15][CH2:16][C@H:17]3[C:18](=[O:19])[NH:20][C:21]3([C:22]#[N:23])[CH2:24][CH2:25]3)[CH2:26][CH2:27]2)[s:28]1 | N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1 | [N:0]#[C:1][C:2]1([NH:3][C:4](=[O:5])[C@@H:6]2[CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]2[C:12](=[O:13])[N:14]2[CH2:15][CH2:16][N:17]([c:18]3[n:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][s:26]3)[CH2:27][CH2:28]2)[CH2:29][CH2:30]1 | [[['Nitrile', 1, [[0, 1]]]], []] | [[['Trifluoromethyl', 1, [[22, 21, 23, 24]]]], []] | [['Nitrile', [[0, 1]]]] | {'Trifluoromethyl ([C:21]([F:22])([F:23])[F:24])': [[21, 3, 'target molecule']]} | 1.2 | 2.4 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_value_regression | lipo | 0 | test | N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1 | N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1 | N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1 | N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1 | ["N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1","N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 341 | 1 |
For a target molecule whose SMILES is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 and a reference molecule whose SMILES is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1, the reference molecule has the value for the property of octanol/water distribution coefficient (logD at pH 7.4) a... | 0.5 | C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 | [CH3:0][C@H:1]1[CH2:2][N:3]([C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][N:13]1[c:14]1[n:15][cH:16][c:17]([O:18][CH2:19][c:20]2[cH:21][cH:22][c:23]([S:24]([CH3:25])(=[O:26])=[O:27])[cH:28][cH:29]2)[cH:30][n:31]1 | C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1 | [CH3:0][C@@H:1]1[CH2:2][N:3]([C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][N:13]1[c:14]1[n:15][cH:16][c:17]([O:18][CH2:19][c:20]2[cH:21][cH:22][c:23]([S:24]([CH3:25])(=[O:26])=[O:27])[cH:28][n:29]2)[cH:30][n:31]1 | [[['Benzene', 1, [[20, 21, 22, 23, 28, 29]]]], []] | [[['pyridine', 1, [[22, 21, 20, 29, 28, 23]]]], []] | [['Benzene', [[20, 21, 22, 23, 28, 29]]]] | {'pyridine ([c:20]1[cH:21][cH:22][c:23][cH:28][n:29]1)': [[20, 19, 'target molecule'], [23, 24, 'target molecule']]} | 3.5 | 3.0 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_value_regression | lipo | 0 | test | C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1 | C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1 | C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 | C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 | ["C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1","C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 347 | 1 |
For a target molecule whose SMILES is Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1 and a reference molecule whose SMILES is Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C, the reference molecule has the value for the property of octanol/water distribution coefficient (logD ... | -0.43 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1 | [CH3:0][c:1]1[cH:2][cH:3][c:4]([S:5](=[O:6])(=[O:7])[NH:8][c:9]2[c:10]([C:11](=[O:12])[NH:13][C@@H:14]([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19])[c:20]([CH3:21])[n:22][n:23]2[CH:24]2[CH2:25][CH2:26][N:27]([CH3:28])[CH2:29][CH2:30]2)[cH:31][cH:32]1 | Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C | [CH3:0][c:1]1[n:2][n:3]([CH:4]2[CH2:5][CH2:6][O:7][CH2:8][CH2:9]2)[c:10]([NH:11][S:12](=[O:13])(=[O:14])[c:15]2[cH:16][cH:17][c:18]([CH:19]3[CH2:20][CH2:21]3)[cH:22][cH:23]2)[c:24]1[C:25](=[O:26])[NH:27][C@@H:28]([CH3:29])[C:30]([CH3:31])([CH3:32])[CH3:33] | [[['piperidine', 1, [[24, 25, 26, 27, 29, 30]]]], [['C1 alkane', 2, [[0], [28]]]]] | [[['tetrahydropyran', 1, [[4, 5, 6, 7, 8, 9]]]], [['C3 alkane', 1, [[19, 20, 21]]]]] | [['piperidine', [[24, 25, 26, 27, 29, 30]]], ['C1 alkane', [[0], [28]]]] | {'C3 alkane ([CH:19]1[CH2:20][CH2:21]1)': [[19, 1, 'target molecule']], 'tetrahydropyran ([CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)': [[4, 23, 'target molecule']]} | 0.8 | 1.23 | octanol/water distribution coefficient (logD at pH 7.4) | comparison_value_regression | lipo | 0 | test | Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C | Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1 | ["Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1","Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C"] | valid | 0 | fgbench_evaluation | fgbench_evaluation/data.parquet | 351 | 1 |
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FGBench functional-group molecular reasoning evaluation
Complete released test JSONL for functional-group comparisons; target and reference molecules, property labels and question/answer context retained.
Processed copy of fgbench_evaluation from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.
Where the data comes from
- Original data: https://huggingface.co/datasets/xuan-liu/FGBench
- Original study: FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models (NeurIPS 2025)
- Built on: MoleculeNet / TDC property labels
Data quality
Grade: care (rough; rules on the hub page).
- good: valid structures. Rows RDKit cannot parse (kept in quarantine).
- bad: 35% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
- info: 7 stereoisomer sets. Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- good: source split. The source defines a split; shared structures between its parts leak information.
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_data |
test | 7,146 | none |
data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.
Modalities
Besides SMILES and labels:
| Modality | Where | Content |
|---|---|---|
| text | question, answer |
Question and answer text for each functional-group comparison. |
Load
from torch_molecule.datasets import load_dataset
data = load_dataset("fgbench_evaluation")
from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-fgbench_evaluation", "000_data")
Known issues
- Labels are derived from MoleculeNet datasets, including QM9; these are not new independent property measurements.
- Generated question templates and molecular pair selection can create additional leakage beyond molecule-level overlap.
- A property difference does not establish a causal effect of a functional group.
License
mit
Citation
Cite the original study and data source:
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