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 | TOX26490 | C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27126 | CCOC(=O)c1ccccc1OC | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX4646 | Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31463 | CC(C)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
0 | null | 1 | null | null | 0 | null | null | 1 | 1 | 1 | TOX21617 | O=C(Nc1cccc(Cl)c1)OCC#CCCl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27729 | Oc1ccccc1F | 0 |
0 | 0 | 1 | null | null | 0 | null | 0 | 0 | 0 | 0 | TOX6124 | CN(C)c1ccc(N(C)C)cc1 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5863 | CCOc1ccccc1N | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25666 | N=C(N)NN=Cc1c(Cl)cccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX25669 | CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX959 | Cc1ccc([N+](=O)[O-])cc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24399 | O=P(O)(O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24391 | CC(C)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX23829 | COc1ccc(N)c(OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1965 | Clc1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX1962 | OCCN(CCO)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1968 | CCOc1cc(C=O)ccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1969 | COc1cc(C=O)ccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX221 | CC(C)(C)c1ccc(O)cc1 | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX220 | CC(C)(C)c1cc(O)ccc1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21372 | O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX21379 | COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29144 | CC[C@H](N)c1ccccc1 | 0 |
0 | 0 | null | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX24895 | CC(C)(C)OC(=O)c1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24898 | C=Cc1ccc(OC(C)=O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4455 | CC(=O)Nc1ccc(N)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4454 | CC(=O)Nc1cccc(N)c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1139 | Nc1cccc(N)c1 | 0 |
0 | 0 | 1 | null | null | null | 0 | 1 | 0 | 1 | 0 | TOX1138 | Nc1ccc(N)cc1 | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28155 | CC(C)(C)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28154 | CCCc1ccc(N)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27646 | CC(C)COC(=O)C=Cc1ccccc1 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX2111 | CCC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX2448 | CCc1cccc(C)c1N(C(=O)CCl)C(C)COC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5329 | Fc1ccccc1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24808 | CC(C)(C)c1ccc(CCC=O)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX29352 | CCCCC/C(=C/c1ccccc1)CO | 0 |
0 | null | null | null | null | null | null | 0 | 1 | 1 | 1 | TOX29350 | CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29351 | O=[N+]([O-])c1ccc(CBr)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28650 | CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21347 | CC(C)COC(=O)COc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21346 | CCOC(=O)COc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4661 | Cc1ccc(Br)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31404 | CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21636 | CC(=O)OC(C)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21639 | Cc1ccc(S(=O)(=O)[O-])c(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21638 | OCCCc1ccccc1 | 0 |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | null | 1 | 0 | TOX27933 | CCCCCCCCOC(=O)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9338 | COc1ccc(Br)c(C)c1 | 0 |
0 | null | null | 1 | null | 0 | null | null | 0 | 1 | null | TOX6101 | Oc1c(Cl)c(Cl)cc(Cl)c1Cl | 1 |
null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29330 | O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1 | 1 |
0 | null | 0 | null | null | null | null | null | null | 1 | null | TOX5139 | CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | null |
0 | 1 | 1 | null | 1 | 0 | null | 1 | 1 | 0 | 1 | TOX5138 | CN(C)c1ccc(N=O)cc1 | null |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX29332 | CC(C)(C)OC(=O)c1cccc(N)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5133 | Cc1ccc([N+](=O)[O-])cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5132 | Cc1cccc([N+](=O)[O-])c1C | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5135 | Cc1ccc([N+](=O)[O-])c(C)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5134 | Cc1cccc(C)c1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5137 | Cc1ccc(C)c([N+](=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5136 | Cc1cc(C)cc([N+](=O)[O-])c1 | 0 |
0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX21966 | COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1656 | O=C(O)Cc1ccccc1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | null | null | TOX14531 | CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2307 | C=Cc1cccc(CCl)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2305 | C=Cc1ccc(C(C)(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3650 | CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1 | null |
0 | 0 | 0 | null | 1 | 1 | 0 | 1 | 0 | 1 | 0 | TOX209 | CCCCOC(=O)c1ccc(O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX207 | CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 1 |
0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21356 | O=C([O-])CCCOc1ccc(Cl)cc1Cl | 0 |
0 | null | 0 | null | null | 0 | 0 | 0 | null | 1 | null | TOX21359 | Cc1cc(O)c(Cl)c(C)c1Cl | null |
0 | null | null | null | 0 | 0 | null | 1 | null | null | 1 | TOX1285 | O=[N+]([O-])/C=C/c1ccccc1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6684 | CCCCCCC(C=O)=Cc1ccccc1 | 0 |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7887 | CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5483 | CC(C)OC(=O)Cc1ccccc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX14885 | COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | null |
0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 1 | null | TOX6974 | CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6975 | Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 1 | 0 | TOX14085 | CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1 | 1 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX27191 | C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27199 | CCCc1ccc(O)c(OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1338 | CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9105 | Cc1ccc(S(N)(=O)=O)cc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17576 | CON(C)C(=O)Nc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1488 | O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX17571 | COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1485 | O=C(O)c1cccc(C(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1484 | O=C(O)c1ccccc1C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1487 | O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1486 | O=C(O)c1cccc(C(=O)O)c1C(=O)O | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX17579 | CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6535 | O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX17617 | CNC(=O)Oc1cc(C)cc(C(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX2685 | CC[N+](C)(C)Cc1ccccc1Br | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28178 | CCC(=O)c1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28175 | Cc1cc(C)c(C(=O)O)c(C)c1 | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28174 | CCCCOc1ccc(N)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28177 | CC(C)C(=O)c1ccccc1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28171 | CC(C)(C)c1ccc(S)cc1 | 0 |
0 | 0 | null | null | 1 | 0 | null | 1 | 0 | 1 | 1 | TOX28170 | CCCCCCOc1ccc(O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5302 | CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 | 0 |
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