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SMILES
string | Y
int64 | Assay_ID
string | RegressionProperty
float64 | LogRegressionProperty
float64 | Relation
string |
|---|---|---|---|---|---|
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-c2ccccc2)cc1 | 1 | CHEMBL3705135 | 1,132 | 5.946154 | = |
CCCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 1,143.6 | 5.941726 | = |
CCOCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 | 1 | CHEMBL3705135 | 996 | 6.001741 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-c2cccnc2)cc1 | 1 | CHEMBL3705135 | 222.9 | 6.65189 | = |
O=CN[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 837.2 | 6.077171 | = |
COC(CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC | 1 | CHEMBL3705135 | 1,384.9 | 5.858582 | = |
CN(C)C(=O)CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 2,562.7 | 5.591302 | = |
CC[C@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 887.4 | 6.051881 | = |
COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 | 1 | CHEMBL3705135 | 1,158 | 5.936291 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | 1 | CHEMBL3705135 | 481.2 | 6.317674 | = |
Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCN(c5nccc6c5CCO6)CC4)CC3)c2)no1 | 1 | CHEMBL3705135 | 2,147 | 5.668168 | = |
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4occc34)CC2)CC1 | 1 | CHEMBL3705135 | 2,471 | 5.607127 | = |
CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 2,308 | 5.636764 | = |
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nc(C)cc4occc34)CC2)CC1 | 1 | CHEMBL3705135 | 429.7 | 6.366835 | = |
CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 | 1 | CHEMBL3705135 | 163 | 6.787812 | = |
CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)C1 | 1 | CHEMBL3705135 | 802 | 6.095826 | = |
O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 | 1 | CHEMBL3705135 | 144 | 6.841638 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccc2)cc1 | 1 | CHEMBL3705135 | 163.3 | 6.787014 | = |
O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 754.6 | 6.122283 | = |
COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 1,545.4 | 5.810959 | = |
CC1(O)CCC(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1 | 1 | CHEMBL3705135 | 506.5 | 6.295421 | = |
CS(=O)(=O)c1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)s1 | 1 | CHEMBL3705135 | 516 | 6.28735 | = |
CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 | 1 | CHEMBL3705135 | 486 | 6.313364 | = |
CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 322.5 | 6.49147 | = |
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 | 1 | CHEMBL3705135 | 305 | 6.5157 | = |
CC(C)(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 523.9 | 6.280752 | = |
CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 | 1 | CHEMBL3705135 | 217 | 6.66354 | = |
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