SMILES string | Y int64 | Assay_ID string | RegressionProperty float64 | LogRegressionProperty float64 | Relation string |
|---|---|---|---|---|---|
CC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 654.8 | 6.183891 | = |
Cc1cc2occc2c(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)n1 | 1 | CHEMBL3705135 | 274.6 | 6.561299 | = |
O=C(Cc1noc2ccccc12)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 1,308.9 | 5.883094 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F | 1 | CHEMBL3705135 | 438.3 | 6.358229 | = |
Cc1cc2c(c(N3CCN(CC[C@H]4CC[C@H](NC(=O)CC5CCOCC5)CC4)CC3)n1)CCO2 | 1 | CHEMBL3705135 | 1,935 | 5.713319 | = |
CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 | 1 | CHEMBL3705135 | 265 | 6.576754 | = |
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 3,564 | 5.448062 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1 | 1 | CHEMBL3705135 | 1,044 | 5.9813 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | 1 | CHEMBL3705135 | 289.2 | 6.538802 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCC1 | 1 | CHEMBL3705135 | 555 | 6.255707 | = |
O=C(CC1C[C@H](O)CO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 926.5 | 6.033155 | = |
O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 914.7 | 6.038721 | = |
O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | 1 | CHEMBL3705135 | 240 | 6.619789 | = |
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 1,488 | 5.827397 | = |
O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 1,124 | 5.949234 | = |
O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 687.5 | 6.162727 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)c1ccnc2ccccc12 | 1 | CHEMBL3705135 | 461 | 6.336299 | = |
O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 1,471.4 | 5.832269 | = |
N#CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 702.5 | 6.153354 | = |
CC1(O)CCC(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1 | 1 | CHEMBL3705135 | 475 | 6.323306 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccn2)cc1 | 1 | CHEMBL3705135 | 478 | 6.320572 | = |
O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 408.6 | 6.388702 | = |
CC#CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 425.6 | 6.370998 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1(O)CCC1 | 1 | CHEMBL3705135 | 958.6 | 6.018363 | = |
Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)c2c1OCC2 | 1 | CHEMBL3705135 | 4,510 | 5.345823 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(O)C(F)(F)F | 1 | CHEMBL3705135 | 842.6 | 6.074379 | = |
Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1 | 1 | CHEMBL3705135 | 1,304.6 | 5.884523 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | 1 | CHEMBL3705135 | 341.9 | 6.466101 | = |
CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | 1 | CHEMBL3705135 | 680.5 | 6.167172 | = |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | 1 | CHEMBL3705135 | 998.4 | 6.000695 | = |
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 | = |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.