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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27427 | CCCCCC(CC)OC(=O)CCCOc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27136 | Fc1c(F)c(F)c(Br)c(F)c1F | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX27425 | CCCCc1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27130 | C/C=C(\C)C(=O)OCc1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | TOX27423 | CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27138 | CC(C)(C)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX27428 | CCOC(=O)COc1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5422 | N#CC(O)c1ccccc1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX5421 | O=C(NO)c1ccccc1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31600 | Nc1ccccc1C(=O)OCC(O)CO | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31609 | CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5768 | N#CCc1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5764 | O=[N+]([O-])c1ccc(CCO)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5765 | O=[N+]([O-])c1cccc(O)c1 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5763 | O=[N+]([O-])c1ccccc1CCO | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX9218 | CCc1ccc(Br)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24819 | O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25141 | CN(C)CCOC(=O)COc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1121 | N=C(N)NC(=N)NCCc1ccccc1 | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18700 | COc1cc([N+](=O)[O-])ccc1N | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24763 | CCOC(=O)c1ccc(N(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24764 | CC(C)C(=O)OCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24765 | CC(=O)OCC=Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1848 | CCNc1cccc(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1841 | CNc1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX15163 | COc1ccc(OC)c(OC)c1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX349 | COc1ccc(N)c(C)c1 | 0 |
0 | 0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 0 | TOX25601 | CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8666 | CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1657 | CC(=O)c1ccc(C(C)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8663 | CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1483 | O=CCc1ccccc1 | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | null | TOX26439 | CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27135 | Cc1ccccc1S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27131 | CC(C)=CCOC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27420 | COc1cc(CCC(C)=O)ccc1O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26403 | N[C@H](C(=O)O)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1212 | O=C(O)c1ccc(O)c(O)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31544 | O=C(CCCl)NCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26059 | COc1ccc(/C=C/C(=O)O)cc1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX7320 | O=[N+]([O-])c1ccc([O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7321 | O=S(=O)([O-])c1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21529 | CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24374 | CC(=O)c1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24370 | CCCCNc1ccccc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27935 | FC(F)(F)c1ccc(Cl)cc1Cl | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31018 | Cc1cc(O)c(C)c(C)c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2741 | CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3113 | COc1ccccc1O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3163 | COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I | 0 |
0 | 1 | 0 | null | 1 | 0 | null | 1 | 0 | 1 | 1 | TOX12514 | O=Cc1ccccc1C=O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22437 | COC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX420 | C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1 | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX427 | Nc1cc(Cl)c(N)c(Cl)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX426 | Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | 0 |
0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 1 | 1 | TOX424 | C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4359 | Oc1cc(Cl)c(Cl)cc1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2472 | CCCCc1ccccc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27447 | NNC(=O)OCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27440 | CC(C)c1ccc(C#N)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27443 | COc1cc(C)cc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5403 | CCCCCCOC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX5744 | O=[N+]([O-])c1ccccc1CCl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5745 | O=[N+]([O-])c1ccc(CCl)cc1 | null |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5742 | O=C(Cl)c1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5743 | O=[N+]([O-])c1cccc(CCl)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5740 | O=C(Cl)c1cccc([N+](=O)[O-])c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5741 | O=C(Cl)c1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9184 | Nc1ccc(S(=O)(=O)[O-])cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31549 | CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25166 | CCN(CC)CC(=O)Nc1c(C)cccc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25169 | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX92 | COc1ccccc1N | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX91 | Nc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX97 | CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX94 | Nc1ccccc1C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28798 | CCN[C@H](C)Cc1cccc(C(F)(F)F)c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28791 | CN[C@H](C)Cc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28790 | CN[C@@H](C)Cc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28793 | C[C@@H](N)C(=O)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28792 | C[C@H](N)C(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28794 | CCN[C@@H](C)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28797 | CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1 | 0 |
0 | 1 | null | null | null | 1 | 1 | null | 1 | null | 1 | TOX1150 | CC(=O)O[Hg]c1ccccc1 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1158 | NC(=O)c1ccccc1C(N)=O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2170 | NC(=O)c1c(Cl)cccc1Cl | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX2172 | CNC(=O)Oc1ccc(N(C)C)c(C)c1 | 1 |
0 | 0 | 0 | null | 1 | 1 | 0 | 1 | 0 | 1 | 0 | TOX24514 | CCCCCCOC(=O)c1ccc(O)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3378 | NC[C@H](O)c1ccc(O)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24746 | CC(C)OC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17696 | CN/C=N/c1ccc(C)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX18855 | Fc1cccc(Cl)c1CCl | 1 |
0 | 1 | 0 | null | 0 | 0 | 1 | 1 | null | 0 | 1 | TOX368 | COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24811 | Cc1cc(Cl)ccc1/N=C/N(C)C | 0 |
0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX26634 | CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX22299 | CC(C)c1ccc(O)cc1 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX7494 | Cc1cccc(N)c1N | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7496 | O=C([O-])COc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7498 | CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1238 | Oc1cccc(O)c1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.