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 | TOX22276 | CCOc1ccccc1O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | TOX22273 | CC(C)c1ccc(O)c(C(C)C)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22279 | CC(C)C(=O)OCCOc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1807 | Cc1ccccc1C | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX24997 | CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 1 |
0 | null | 0 | null | 0 | 0 | null | 0 | null | 1 | null | TOX24992 | CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1255 | CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7368 | O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1780 | CCOC(=O)c1ccccc1C(=O)OCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1781 | CCCCOC(=O)c1ccccc1C(=O)OCCCC | 0 |
0 | null | null | null | null | null | null | 0 | 0 | null | 1 | TOX1788 | O=[N+]([O-])c1ccc(O)cc1C(F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1789 | NC(=O)c1ccccc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX682 | Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4600 | C[N+](C)(C)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24447 | COc1cccc(C=O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24441 | Cc1ccccc1CCl | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX24440 | CCC(C)c1cccc(C(C)CC)c1O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14087 | NCCc1ccc(O)cc1 | 0 |
0 | null | 0 | null | null | 0 | null | null | null | 1 | null | TOX13468 | CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX23873 | NCC(O)c1ccc(O)cc1 | 0 |
0 | 0 | null | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX2527 | CCCOC(=O)c1ccc(O)cc1 | null |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | null | 1 | null | TOX2525 | CCCCC(CC)COC(=O)c1ccc(O)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | TOX2256 | CC(=O)c1ccc(Cl)c(Cl)c1Cl | 0 |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX2523 | CCCCCCCOC(=O)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX2522 | CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2521 | CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2520 | CCOC(=O)C=Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2529 | COC(=O)c1ccc(O)cc1 | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2528 | CCOC(=O)c1ccc(O)cc1 | 0 |
0 | 0 | null | null | 0 | 0 | null | 0 | null | 1 | null | TOX5807 | CCCCCCCCOc1ccc(C(=O)O)cc1 | null |
0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX11121 | CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 1 |
0 | null | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4035 | O=C(O)CCCOc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX889 | C=Cc1ccc(C)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | TOX21468 | NC(=O)Nc1ccc(Cl)c(Cl)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21460 | O=C(O)c1cccc(C(F)(F)F)c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX27645 | COC(=O)c1ccc(OC)cc1 | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX10384 | Nc1ccc(Cl)cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27159 | Cc1ccc(OC(=O)CC(C)C)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27150 | CC(C)(C)OC(=O)c1ccccc1C(=O)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31564 | COc1cc(/C=C/C(N)=O)cc(OC)c1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24830 | CC(C)(O)C(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX1446 | Cc1cccc(C)c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1448 | Cc1ccc(N)c(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4800 | Oc1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9279 | O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | TOX2060 | O=Cc1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2061 | O=Cc1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25122 | CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25127 | C=CCc1ccccc1OCC(O)CNC(C)C | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | null | null | 0 | TOX53 | CCOc1ccc(NC(C)=O)cc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28751 | CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1 | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX893 | CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1 | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX1771 | CCC(C)(C)c1ccc(O)cc1 | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4815 | Cc1c(N)cccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4814 | Cc1ccc(Cl)cc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1867 | Nc1ccc(Br)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1864 | Cc1ccc(O)c(C)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1869 | Cc1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1868 | Cc1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX322 | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7540 | CCCCNS(=O)(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7546 | C=C(C)c1cccc(C(=C)C)c1 | 0 |
0 | null | 0 | null | null | 0 | null | 0 | 0 | 1 | 1 | TOX21883 | CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29006 | CNC(=N)NC(=O)Nc1c(C)cccc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29009 | [NH3+]c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21783 | NC(=S)c1c(Cl)cccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27523 | CC(C)c1ccc(S(=O)(=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27526 | CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4660 | Cc1ccccc1Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20324 | CNC(=O)Oc1cccc(C(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26419 | CCC(=O)Nc1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26946 | CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26415 | CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1 | 0 |
0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX26417 | CCNC(=O)/C=C/c1cccc(Br)c1 | 0 |
0 | 0 | null | null | 1 | 0 | null | 0 | 1 | null | null | TOX22252 | CN(C)c1ccc(SC#N)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX23848 | Cc1cccc(OCC(O)CNC(C)(C)C)c1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX27098 | CC(CC=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27095 | CCOC(=O)CCc1ccccc1 | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27094 | CCOC(=O)CC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27091 | CCC(=O)OC(C)c1ccccc1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3589 | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7302 | O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1053 | CN(N=O)c1ccccc1 | 0 |
0 | 1 | 0 | 0 | null | null | null | 1 | 0 | null | null | TOX25807 | Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25805 | CC(C)(C)NCC(O)c1ccccc1Cl | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24316 | Cc1ccc(S(=O)(=O)O)cc1.O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX401 | Nc1ccc(O)c(N)c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX402 | Cc1ccc(N)cc1N | null |
0 | null | 0 | null | 1 | 1 | null | 0 | null | 1 | null | TOX2508 | CCCCCCCCCCCCc1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6557 | OCCN(CCO)c1cccc(Cl)c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6558 | COc1ccccc1NC(=O)CC(C)=O | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25370 | CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX14972 | Cc1ccc(C(C)C)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29278 | BrCCOc1ccccc1 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX22063 | COP(N)(=S)Oc1ccccc1C(=O)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7933 | CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7932 | CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1.OCCN(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4018 | COc1c(Cl)ccc(Cl)c1C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4012 | Brc1ccc(Br)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21441 | Cc1ccccc1OCC(=O)O | 0 |
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