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 | TOX25695 | COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6060 | CC(=O)NS(=O)(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1284 | C=Cc1ccccc1 | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX25899 | CCCCCCOc1ccccc1C(N)=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2480 | CCc1cccc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2489 | O=C(O)/C=C/c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25492 | CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28913 | O=C(OCCO)c1ccccc1O | null |
0 | null | 0 | 1 | null | 0 | null | 0 | 1 | 1 | null | TOX21851 | CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1 | null |
0 | null | 1 | null | null | 0 | null | 0 | 1 | 1 | null | TOX2220 | Oc1cc(Cl)c(Cl)c(Cl)c1Cl | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX22002 | Nc1ccc(C(=O)OCC(O)CO)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX28811 | COc1cc(C[C@H](C)N)c(OC)cc1C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24414 | Nc1cc(C(=O)O)ccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3286 | COc1ccccc1OCC(O)COC(N)=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX12309 | CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl | 0 |
0 | null | 0 | null | null | 0 | null | null | 1 | 1 | null | TOX21188 | C/C(=C\c1ccccc1)[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21185 | N#CCc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24353 | CCOC(=O)Cc1ccccc1 | null |
0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 1 | null | TOX21547 | Cc1cc(O)c(C(C)C)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5873 | O=C(O)COc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26891 | Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17750 | CC/C=C\CCOC(=O)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26256 | CC(=O)Nc1ccc(OC(C)=O)cc1 | null |
0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX20707 | CCCCCc1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20702 | Cc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20703 | CC(C)(C)c1ccc(C(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20700 | CO[Si](OC)(OC)c1ccccc1 | 0 |
0 | 0 | null | null | 1 | 0 | null | 0 | 0 | null | 0 | TOX20708 | CCCCCCc1ccc(N)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 1 | null | TOX1563 | Oc1cc(O)c(Cl)cc1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24620 | COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX28704 | O=C(CCCCCCCCC#CI)Oc1ccccc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28703 | CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX6232 | CCCC(=O)c1cc(O)c(O)cc1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20 | CC(=O)Nc1ccc(CC(=O)O)cc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX716 | Oc1ccc(O)cc1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX5264 | CCOCCOC(=O)C=Cc1ccc(OC)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6640 | CC(C)c1cccc(C(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6641 | O=C(Cl)c1cccc(C(=O)Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6647 | O=C(O)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6645 | Cc1ccc(C(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX829 | COC(C(=O)O)c1ccccc1 | 0 |
0 | null | 1 | null | 0 | 1 | 1 | 1 | 1 | 0 | 0 | TOX826 | COc1cccc(O)c1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2549 | CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX4869 | CC(C)(OO)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26060 | CCOc1ccc(C(=O)OCCN(CC)CC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26066 | Nc1ccc(C(=O)[O-])c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21756 | CCNC(=O)C(C)OC(=O)Nc1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2850 | CC(C)(N)Cc1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5610 | COC(=O)c1ccc(C=O)cc1 | 0 |
0 | 1 | null | null | null | 1 | null | null | null | null | null | TOX22224 | Oc1ccccc1[Hg]Cl | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25702 | CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C | 0 |
0 | null | null | null | null | null | null | 0 | null | 1 | null | TOX14210 | CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4699 | CC(C)(C)OOC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3516 | CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX4529 | COc1cccc(N)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24470 | CCC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24473 | O=S(=O)(O)c1ccc(Cl)cc1 | 0 |
0 | 0 | 1 | null | null | 0 | null | 0 | 0 | null | 0 | TOX12329 | CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX107 | COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX108 | CC(=O)Oc1ccccc1C(=O)O | 0 |
0 | null | 0 | null | null | null | null | null | 1 | null | 1 | TOX12581 | CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl | null |
null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4981 | O=C(O)c1cc(Cl)cc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4980 | O=C(O)c1ccc(Cl)c(Cl)c1 | 0 |
null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5587 | CC(C=O)=Cc1ccccc1 | 0 |
0 | null | null | null | null | null | 1 | null | 1 | 1 | null | TOX14981 | CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1 | 1 |
0 | null | 0 | null | null | null | 1 | 1 | null | 0 | 1 | TOX26231 | COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4320 | Clc1cc(Cl)c(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4065 | O=[N+]([O-])c1cccc([N+](=O)[O-])c1 | 1 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4066 | O=[N+]([O-])c1ccccc1[N+](=O)[O-] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4062 | Cc1ccc(O)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4063 | Cc1cccc(C)c1O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31534 | CC(C)(C)c1ccc(C(=O)CCCCl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6 | CC(=O)Nc1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24868 | CC(=O)Nc1ccc(C)cc1C | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1002 | CN(N=O)c1ccc([N+](=O)[O-])cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28763 | CC(COc1ccccc1)NN | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX28769 | CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9247 | CC(C)(O)c1ccc(C(C)(C)O)cc1 | 0 |
0 | 0 | null | 0 | null | 1 | 0 | 0 | 0 | 1 | 0 | TOX5005 | Oc1ccc(Cl)c(Cl)c1 | 1 |
null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5004 | Oc1c(Cl)cccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2051 | Cc1ccccc1C=O | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | TOX5006 | Oc1cc(Cl)cc(Cl)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5001 | Oc1cccc(Cl)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2056 | Clc1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5003 | Oc1cc(Cl)ccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4157 | CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-] | 0 |
0 | null | 0 | null | null | 0 | null | 0 | null | null | 0 | TOX14402 | CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18756 | O=Cc1ccc(F)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX732 | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX12464 | CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX596 | CCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX7167 | CC(C)(CCl)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1839 | NCc1ccccc1 | 0 |
0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1834 | O=[N+]([O-])c1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX1835 | CN(C)c1ccc(C=O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1831 | Cc1cccc([N+](=O)[O-])c1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1832 | Cc1ccc(N(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26007 | CNCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27603 | CC(C)CC(=O)OCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27601 | CC(C)(O)Cc1ccccc1 | 0 |
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