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 | TOX757 | O=C(O)c1ccncc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX756 | NC(=O)c1ccncc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX577 | CCc1cc(C(N)=S)ccn1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26531 | OCc1ccccn1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1899 | Cc1ccccn1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1897 | Cc1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1892 | Cc1ccncc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21528 | N#Cc1ccncc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8967 | Clc1ccc(C(Cl)(Cl)Cl)cn1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6665 | N#Cc1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26392 | NC(=S)N/N=C/c1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25708 | CNC(=O)OCc1cccc(COC(=O)NC)n1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX458 | CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12582 | NCCO.O=C(O)c1nc(Cl)ccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24860 | Cc1cccc(N)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24471 | COC(=O)c1cccnc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25588 | CNCCc1ccccn1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26020 | Cc1ncc(CO)c(C=O)c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21793 | Cc1nc(C)c(Cl)c(O)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9072 | CCc1cnc(C(=O)O)c(C(=O)O)c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9221 | O=C(O)c1nc(Cl)ccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9220 | Cc1ccc(N)nc1 | 0 |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX25852 | CC(C)NNC(=O)c1ccncc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25692 | O=C(NCCO[N+](=O)[O-])c1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3367 | OCc1cccnc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX20127 | Nc1cccc(N)n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4409 | CC(=O)c1ccccn1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1160 | Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11903 | O=C(O)c1ccccn1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31413 | COCCc1ccccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX929 | NC(=O)c1cccnc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3870 | Nc1ccncc1 | 0 |
0 | null | null | null | null | 1 | null | 1 | null | null | 1 | TOX7795 | N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12497 | O=C(O)COc1nc(Cl)c(Cl)cc1Cl | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12544 | CCCOC(=O)c1ccc(C(=O)OCCC)nc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26113 | CC=CC=NNC(=O)c1ccncc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25940 | CCCc1cc(C(N)=S)ccn1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21327 | O=C(O)c1cccnc1C(=O)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26132 | O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24953 | OCCc1ccncc1 | 0 |
0 | 0 | null | 1 | null | 1 | null | 0 | null | 1 | null | TOX18666 | CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 1 | null | null | 0 | TOX9534 | Clc1cc(C(Cl)(Cl)Cl)cnc1Cl | null |
0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX12352 | COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7467 | Clc1cc(Cl)c(Cl)nc1Cl | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX20283 | CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | null |
0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | TOX537 | CN(C)CCOC(c1ccccc1)c1ccccc1 | 0 |
0 | null | 0 | 0 | null | null | null | 0 | null | 1 | null | TOX25889 | CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX154 | Oc1ccc(Cl)cc1Cc1ccccc1 | 1 |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 1 | null | TOX2536 | CC(C)(c1ccccc1)c1ccc(O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12129 | CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27868 | CC(C)(c1ccccc1)c1ccccc1 | null |
0 | 0 | 0 | 0 | null | 0 | null | 0 | null | null | 0 | TOX28843 | CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX28842 | CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26243 | Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4072 | CN(C)C(=O)C(c1ccccc1)c1ccccc1 | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX589 | CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 1 | 1 | TOX1824 | Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O | null |
0 | null | 0 | null | 1 | null | 0 | 0 | 1 | 1 | null | TOX9282 | CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 1 |
0 | null | 0 | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX2445 | Oc1ccc(Cc2ccc(O)cc2)cc1 | 1 |
0 | null | 0 | null | null | null | null | null | 1 | 1 | null | TOX870 | Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | null |
0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | TOX20699 | O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX2789 | CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl | null |
0 | 0 | 0 | 0 | 1 | 1 | null | 0 | 1 | 1 | null | TOX1770 | CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 | 1 |
0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 1 | 1 | TOX17717 | Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31548 | CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25880 | CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26498 | O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX25663 | CNCCCCOc1ccccc1Cc1ccccc1 | null |
0 | null | null | 0 | null | null | 0 | 0 | 0 | null | 0 | TOX25661 | CCN(CC)CCOc1ccc(Cc2ccccc2)cc1 | null |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX24890 | Oc1ccc(Cc2ccccc2O)cc1 | 1 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | null | 0 | TOX28846 | CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | TOX2446 | Oc1ccccc1Cc1ccccc1O | 1 |
0 | 0 | 0 | null | 1 | 1 | null | 0 | 0 | 1 | 1 | TOX2442 | CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2436 | CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2688 | CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1 | null |
0 | 0 | null | null | 1 | null | null | 0 | 1 | 1 | null | TOX2325 | Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1 | 1 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX27938 | Oc1ccc(Cc2ccccc2)cc1 | null |
0 | 0 | 0 | 1 | null | 0 | null | 0 | 1 | 1 | 1 | TOX18922 | CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1 | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 1 | null | TOX2345 | Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX539 | N#CC(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2411 | CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2644 | CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | TOX6081 | CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2422 | Nc1ccc(Cc2ccc(N)cc2)cc1 | 0 |
0 | 0 | 0 | null | 1 | null | null | 0 | 0 | 1 | 1 | TOX27866 | Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O | 1 |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX27867 | CC(c1ccc(O)cc1)c1ccc(O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21891 | c1ccc(Cc2ccccc2)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 1 | null | TOX21778 | CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | null |
0 | 0 | 0 | null | 1 | null | 0 | 0 | null | 1 | null | TOX827 | COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 | 0 |
0 | 0 | 0 | null | null | null | null | 0 | null | 1 | null | TOX450 | OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl | null |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | null | 1 | 0 | TOX26234 | NC(=O)Oc1ccc(Cc2ccccc2)cc1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31537 | CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | TOX28894 | CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22208 | CNC(=O)C(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | null | null | 0 | 1 | 0 | 1 | 1 | 1 | TOX690 | Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl | null |
0 | 0 | null | null | null | 0 | null | null | null | 1 | null | TOX24841 | C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX867 | Cc1cc(Cc2ccc(N)c(C)c2)ccc1N | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX869 | CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5815 | Cc1ccccc1C(OCCN(C)C)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3329 | NC(=O)CS(=O)C(c1ccccc1)c1ccccc1 | 0 |
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