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 | 1 | 0 | 0 | TOX27180 | CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1 | 0 |
0 | 0 | 0 | 1 | null | null | null | null | 0 | null | null | TOX1320 | COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl | 1 |
null | null | null | null | null | null | null | null | 1 | null | null | TOX25228 | CCCCCN(CCCCC)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 | TOX9133 | CC(=O)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX24251 | CCOc1ccc(O)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX17545 | CCSCc1ccccc1OC(=O)NC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1492 | N#CCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1491 | N#Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28987 | CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | null |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX20343 | O=C(CBr)OCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28181 | CCCCCc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28183 | COC(=O)c1ccccc1C | 0 |
0 | 0 | null | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX28184 | CC(C)(C)C(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28186 | CCOC(=O)c1ccc(C)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX6309 | Cc1cc(C)cc(N)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6302 | Cc1ccc(S(=O)(=O)[O-])cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6307 | Cc1cccc(C)c1N | 0 |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX6306 | Cc1ccc(C)c(N)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6304 | Cc1cccc(N)c1C | 0 |
0 | 0 | null | null | null | null | 0 | 0 | 0 | null | 0 | TOX2413 | CC=Cc1ccc(O)c(OC)c1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5370 | O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1 | 1 |
0 | 0 | 1 | 0 | 1 | 0 | null | 1 | 0 | 0 | 0 | TOX2417 | CCCCOC(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25559 | CCNCC.O=S(=O)(O)c1cc(O)ccc1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6997 | COc1ccc(C=O)cc1 | 0 |
0 | 0 | 1 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | TOX14776 | COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl | 0 |
0 | null | null | null | null | null | null | null | 1 | 1 | null | TOX4956 | CCC(C)Nc1ccc(NC(C)CC)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7425 | COC(=O)c1ccc(C(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7282 | ClP(Cl)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5571 | Cc1c(O)cccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5572 | COC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5574 | Cc1ccc(CO)cc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21661 | N#Cc1ccccc1O | 0 |
0 | null | 0 | null | null | 0 | null | null | null | 1 | null | TOX21665 | CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27792 | CC(C)(N)Cc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14698 | CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5143 | Cc1cccc(O)c1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5145 | Cc1ccc(C)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5148 | Cc1cc(C)cc(O)c1 | 0 |
null | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 1 | 0 | TOX5149 | CN(C)c1ccc(N)cc1 | 1 |
0 | null | 0 | null | null | null | 0 | null | 1 | null | null | TOX25638 | CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4764 | O=Cc1ccccc1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4761 | Nc1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2084 | CCOc1ccc(N)c([N+](=O)[O-])c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2082 | CC(=O)Nc1ccccc1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2089 | CC(=O)Nc1cccc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3938 | CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3426 | CCC(=O)c1ccc(O)cc1 | null |
0 | null | 0 | null | null | 0 | null | null | 0 | 1 | 0 | TOX3932 | CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX2332 | CCC(C)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX2331 | CCC(C)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1976 | OCCOc1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX25494 | CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 | null |
0 | 0 | 1 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | TOX257 | Oc1ccccc1O | 1 |
0 | null | null | 0 | null | 0 | null | null | 0 | 1 | 0 | TOX523 | O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX528 | Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX529 | Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21329 | CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21328 | CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29133 | CCC(=O)c1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29134 | O=[N+]([O-])c1ccc(F)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21491 | OCC=Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21492 | CCCC(CC)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX11626 | CC(=O)/C=C/c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26564 | CCCc1ccc(C(=O)O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26567 | CC(=O)Oc1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21540 | O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | null | 0 | TOX3848 | CCOCN(C(=O)CCl)c1c(C)cccc1CC | 1 |
0 | 1 | null | null | null | 1 | null | 1 | null | null | 1 | TOX26308 | OB(O)O[Hg]c1ccccc1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25825 | CN[C@@H](C)[C@H](O)c1ccccc1 | 0 |
0 | 0 | 1 | null | null | 0 | 1 | 1 | 0 | null | 0 | TOX4488 | Cc1ccc(O)c(N)c1 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4489 | Cc1ccc(N)cc1O | 1 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX6098 | O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl | null |
0 | 1 | 0 | null | 0 | 0 | 0 | 1 | null | null | null | TOX6097 | O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl | 1 |
0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 1 | 0 | TOX5689 | COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX5680 | CCCCC(CC)COC(=O)c1ccccc1C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX2655 | CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6325 | COc1ccc(NC(C)=O)cc1 | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24445 | BrCc1ccc(Br)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14282 | O=C(O)COc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25571 | CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX7052 | CC(C)(C)c1cccc(C(C)(C)C)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4978 | O=C(O)c1cc(Cl)ccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4979 | O=C(O)c1c(Cl)cccc1Cl | 0 |
1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4976 | O=C(O)c1cccc(Cl)c1Cl | 0 |
null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4977 | O=C(O)c1ccc(Cl)cc1Cl | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4970 | O=Cc1c(Cl)cccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4971 | O=Cc1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX29301 | O=C(Cl)c1ccc(F)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29303 | O=S(=O)(Cl)c1c(Cl)cccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27554 | CC/C=C\CCOC(=O)c1ccccc1 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX21684 | CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26798 | CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 | TOX26791 | CCCCCc1ccc(C)cc1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26790 | CCCOC(=O)c1ccccc1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22084 | CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25296 | NCc1ccc(S(N)(=O)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24909 | CO[Si](C)(OC)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20795 | Cc1ccc(S(=O)(=O)[N-]Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24561 | CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | 0 |
0 | 0 | null | null | 0 | 0 | null | 0 | null | 1 | 0 | TOX17038 | N#CSc1ccc(N)c([N+](=O)[O-])c1 | null |
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