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 | TOX5642 | Cc1ccc(C(=O)O)cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5641 | Cc1cc(C(=O)O)ccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1708 | O=C([O-])c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1709 | NC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25753 | CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | null | 1 | 0 | TOX958 | Nc1ccc([N+](=O)[O-])cc1N | 1 |
1 | null | 0 | null | null | 0 | null | 0 | 0 | null | 0 | TOX4781 | O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX28636 | CNCC(=O)c1ccc(O)c(O)c1 | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | null | 0 | TOX4930 | Cc1ccc(N)c(N)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25007 | O=[N+]([O-])c1ccc([As](=O)(O)O)cc1 | null |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX5889 | ONc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX5888 | O=CC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | TOX25005 | ClCc1ccc(Cl)cc1Cl | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31626 | Cc1ccc(C(=O)C(=O)[O-])cc1C | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20285 | CC(=O)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX20284 | O=C(O)Cc1c(Cl)ccc(Cl)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4704 | Cc1ccc(C(C)(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10307 | Nc1cc(Cl)cc(Cl)c1 | 0 |
0 | null | 0 | null | null | null | 0 | null | null | 1 | null | TOX1559 | CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7249 | O=Cc1ccc(C(=O)O)cc1 | 1 |
0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7247 | CC(C)(O)c1ccccc1 | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7241 | ClCc1ccccc1Cl | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7240 | Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24617 | N#CCc1cccc(C(F)(F)F)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24618 | COc1cccc(Br)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7312 | CC(O)COc1ccccc1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | null | 0 | TOX764 | CC(C)OC(=O)Nc1cccc(Cl)c1 | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX766 | CC(C)OC(=O)Nc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6265 | CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5074 | O=C(O)c1ccc(O)cc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3041 | NC(=O)OCC(COC(N)=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX3044 | CCNC(C)Cc1cccc(C(F)(F)F)c1 | null |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12417 | CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | null |
0 | 0 | null | null | null | 0 | 0 | null | null | 0 | 0 | TOX26055 | COc1ccc(C=CC(=O)OCCC(C)C)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26509 | CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX2803 | NC(=O)OCC(O)COc1ccc(Cl)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6074 | CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5668 | COC(=O)c1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5662 | CC(=O)C=Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX617 | C=CCc1ccc(O)c(OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24939 | COc1c(Br)cc(Br)c(C)c1Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24930 | NS(=O)(=O)c1ccccc1OC(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25089 | NS(=O)(=O)c1ccc(C(=O)O)cc1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | 1 | TOX24429 | O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX12316 | Cc1cc(O)cc(C)c1Cl | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | TOX29366 | COC(=O)c1ccc(CBr)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | null | 0 | 1 | 1 | 1 | TOX155 | S=C=NCc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX153 | ClCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX152 | OCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX151 | CC(=O)OCc1ccccc1 | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5864 | CCOc1ccc(N)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5862 | CCOc1cccc(N)c1 | 0 |
0 | 0 | 0 | 0 | null | null | null | 0 | null | null | 0 | TOX26265 | CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26264 | CCOc1cc(NC(C)=O)ccc1C(=O)OC | 0 |
0 | 0 | 1 | null | 0 | null | 0 | 0 | 1 | 1 | 1 | TOX27242 | COc1ccc(N)cc1N | 1 |
0 | 0 | null | null | null | 0 | 0 | null | 0 | 1 | 0 | TOX20732 | O=C=Nc1ccc(Cl)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20731 | CC(C)OC(=O)c1ccccc1C(=O)OC(C)C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX20734 | CCCCC(CC)COC(=O)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX24635 | C=Cc1ccc(S(=O)(=O)[O-])cc1 | 1 |
0 | 0 | 0 | null | null | null | null | null | null | null | null | TOX24639 | O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl | null |
null | null | null | null | null | null | null | null | 1 | null | null | TOX31681 | Nc1cc(C(F)(F)F)ccc1S | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28731 | CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28736 | CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28735 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1 | 1 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28734 | CC(NN)c1ccccc1 | 0 |
null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1860 | O=Cc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27818 | CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27816 | CCN(CC)C(C)C(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5640 | Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 0 |
0 | 0 | 1 | null | null | 0 | 0 | null | 1 | 1 | null | TOX5058 | CCN(CC)c1ccc(N)cc1 | 1 |
1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | null | 0 | 0 | TOX38 | C=CCOc1ccc(CC(=O)O)cc1Cl | null |
1 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX708 | NNc1ccc(C(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX18924 | CCCCCCOc1ccccc1C(=O)O | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX12431 | CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC | 1 |
0 | 0 | 0 | null | 1 | 1 | null | 0 | null | 1 | null | TOX6655 | CCOc1ccc([N+](=O)[O-])cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25300 | CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6652 | CC(C)c1ccc(C(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26073 | O=C(O)CNC(=O)c1ccccc1 | 0 |
1 | 0 | 0 | null | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26078 | CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7521 | O=Cc1cccc(Br)c1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25759 | CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26389 | Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27038 | CCc1ccc(O)c(OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | TOX2922 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5607 | C=CCc1ccc(OC)c(OC)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25862 | CCN(CC)CCNC(=O)COc1ccc(OC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | TOX28927 | COc1cc(CC(C)N)c(OC)cc1Br | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28929 | COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX3523 | CC(C)c1cccc(C(C)C)c1O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2217 | COc1cc(OC)c(OC)cc1C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24401 | N=C(N)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24407 | Cc1ccc(C(N)=O)cc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3295 | C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | null | 0 | TOX12337 | CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX135 | c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX134 | O=Cc1ccccc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX5840 | Clc1ccc(C(Cl)(Cl)Cl)cc1Cl | null |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX29386 | O=C(CBr)c1ccccc1 | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29383 | COc1ccc(C=O)cc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29382 | CCN(CC)CCNC(=O)c1ccc(N)cc1 | 0 |
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