NR-AR float64 0 1 ⌀ | NR-AR-LBD float64 0 1 ⌀ | NR-AhR float64 0 1 ⌀ | NR-Aromatase float64 0 1 ⌀ | NR-ER float64 0 1 ⌀ | NR-ER-LBD float64 0 1 ⌀ | NR-PPAR-gamma float64 0 1 ⌀ | SR-ATAD5 float64 0 1 ⌀ | SR-HSE float64 0 1 ⌀ | SR-MMP float64 0 1 ⌀ | SR-p53 float64 0 1 ⌀ | mol_id stringlengths 4 8 | smiles stringlengths 2 322 | SR-ARE float64 0 1 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | null | 1 | TOX5485 | CC(C)Nc1ccc(Nc2ccccc2)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9310 | CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 | 0 |
0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 1 | TOX3063 | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | 1 |
0 | null | 1 | null | null | null | null | 0 | null | 1 | 1 | TOX24966 | CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | TOX25567 | Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX28532 | O=C([O-])c1ccccc1Nc1cc(Cl)ccc1C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | TOX25522 | O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX9364 | COc1ccc(Nc2ccccc2)c(C)c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1975 | c1ccc(Nc2ccccc2)cc1 | 0 |
0 | 0 | null | null | null | 0 | null | 0 | null | 1 | null | TOX7771 | CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1 | null |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX24024 | O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F | null |
0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX24790 | Cc1cccc(Nc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | TOX17208 | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | null |
1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3540 | CN(C)C(=O)Oc1ccc[n+](C)c1 | 0 |
0 | 1 | 0 | null | null | 0 | 1 | 1 | 1 | 1 | null | TOX22390 | [O-][n+]1ccccc1[S-] | null |
0 | 0 | 0 | 1 | null | 0 | null | null | null | null | null | TOX13307 | CCCCCCCCCCCCCCCC[n+]1ccccc1 | 1 |
0 | null | 0 | 1 | null | 0 | null | null | null | 1 | null | TOX22459 | CCCCCCCCCCCCCC[n+]1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29113 | CCCC[n+]1cccc(C)c1 | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | TOX27910 | CCCCCC[n+]1ccccc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3495 | C[n+]1ccccc1/C=N/O | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX29302 | CCCC[n+]1ccc(C)cc1 | 1 |
1 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX29323 | CC[n+]1ccccc1 | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29097 | CCCC[n+]1ccccc1.F[B-](F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29147 | CC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29148 | CCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29161 | CCCCCC[n+]1ccccc1.F[B-](F)(F)F | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX29292 | CCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29325 | CCCC[n+]1ccccc1 | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX21524 | O=[N+]([O-])c1cc[n+]([O-])cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9207 | Cc1cccc[n+]1[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29070 | CCCC[n+]1ccccc1C | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26543 | O=C(O)c1ccc[n+]([O-])c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29281 | CCCC[n+]1cccc(C)c1.F[B-](F)(F)F | 0 |
0 | null | 0 | null | null | 0 | null | null | null | 1 | null | TOX26834 | CCCCCCCCCCCCCC[n+]1ccc(C)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29327 | CCCC[n+]1ccc(C)cc1.O=S(=O)([O-])C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29322 | CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29131 | CCCC[n+]1ccc(C)cc1.F[B-](F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29135 | CC[n+]1ccccc1.F[B-](F)(F)F | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX26569 | [O-][n+]1cccc(CO)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21513 | [O-][n+]1ccc(Cl)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26385 | Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28967 | CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX28823 | CCCN(CCC)CCc1c[nH]c2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28822 | CN(C)CCc1c[nH]c2ccccc12 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28826 | COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28824 | CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26989 | N[C@H](Cc1c[nH]c2ccccc12)C(=O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX28802 | CCC(N)Cc1c[nH]c2ccccc12 | null |
0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | TOX26289 | CCOC(=O)c1c(C)n(C)c2ccc(O)cc12 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3476 | CC(C)NCC(O)COc1cccc2[nH]ccc12 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | 0 | TOX26353 | CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C | null |
null | null | null | null | null | null | null | null | null | null | null | TOX25955 | CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2421 | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31485 | Oc1cccc2[nH]ccc12 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1775 | Cc1c[nH]c2ccccc12 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31530 | CCc1cccc2c(CCO)c[nH]c12 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX738 | O=C(O)Cc1c[nH]c2ccccc12 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX737 | c1ccc2[nH]ccc2c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX22053 | O=C(O)C(=O)Cc1c[nH]c2ccccc12 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5437 | N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3628 | CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | 0 |
0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1418 | NC(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1419 | N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26306 | COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12 | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12623 | O=C(O)CCCc1c[nH]c2ccccc12 | 0 |
0 | 0 | 1 | 1 | null | null | 0 | 0 | null | 1 | 0 | TOX11458 | OCc1c[nH]c2ccccc12 | 1 |
0 | 0 | null | null | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX7608 | CCNc1nc(Cl)nc(NC(C)(C)C)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4873 | Oc1nc(O)nc(O)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7520 | COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17754 | C=CCOc1nc(OCC=C)nc(OCC=C)n1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4318 | CCNc1nc(NC(C)(C)C)nc(SC)n1 | 1 |
null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9186 | Cc1nc(N)nc(N)n1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX21230 | COc1nc(C)nc(N)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4272 | CSc1nc(NC(C)C)nc(NC(C)C)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21615 | CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3869 | CCNc1nc(NC(C)C)nc(SC)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17806 | Nc1nc(N)nc(Cl)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2341 | COc1nc(NC(C)C)nc(NC(C)C)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1196 | CC(C)Nc1nc(Cl)nc(NC(C)C)n1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX17594 | CCNc1nc(NC(C)CC)nc(OC)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17596 | CCNc1nc(NCC)nc(SC)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX802 | Nc1nc(N)nc(N)n1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX6799 | Clc1nc(Cl)nc(Cl)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1268 | CCNc1nc(Cl)nc(NCC)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17494 | CC(C)Nc1nc(N)nc(Cl)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17495 | CCNc1nc(N)nc(Cl)n1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX17493 | CCNc1nc(NC(C)C)nc(OC)n1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX21873 | CCNc1nc(NC(C)C(C)C)nc(SC)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX112 | CCNc1nc(Cl)nc(NC(C)C)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2579 | CN(C)c1nc(N(C)C)nc(N(C)C)n1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3990 | CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | TOX26568 | O=C([O-])c1nc(O)nc(O)n1 | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 1 | null | TOX27679 | CCCCCc1ccco1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27665 | CC(C)SCc1ccco1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27157 | CCCC(=O)C(CC)Sc1ccoc1C | null |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX647 | O=Cc1ccco1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX646 | c1ccoc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21420 | O=C(O)c1ccco1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX27118 | Cc1occc1S | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27702 | CSSc1ccoc1C | 0 |
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