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 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | TOX3556 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX778 | C=C(C)[C@H]1CC=C(C)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6661 | O=CC1CC=CCC1 | 0 |
0 | 0 | null | 0 | null | 1 | 1 | 1 | 1 | 1 | null | TOX1239 | CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1241 | CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | TOX1240 | CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24824 | CC1=CCC(O)(C(C)C)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1437 | C=CC1CC=CCC1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX27591 | C=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9612 | C=C(C)C1CC=C(C)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6625 | CC1=CCC(C(C)(C)O)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24541 | CC1=CC(C)C(C=O)C(C)C1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25964 | CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX27200 | CC(=O)CCC1=C(C)CCCC1(C)C | 0 |
0 | 0 | null | 1 | null | null | 0 | 0 | 0 | 1 | 0 | TOX27870 | O=C(c1ccccc1)c1cc(Cl)ccc1O | null |
0 | 1 | 1 | null | null | null | 0 | 1 | 0 | 1 | 1 | TOX894 | CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 | 0 |
0 | null | 0 | 0 | 1 | 0 | 1 | 0 | null | 0 | 0 | TOX28584 | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1 | null |
0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17741 | Cc1ccc(C(=O)c2ccccc2)cc1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26242 | COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 | 0 |
1 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX24836 | O=C(c1ccc(O)cc1)c1ccc(O)cc1O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31621 | Nc1ccc(Cl)cc1C(=O)c1ccccc1F | 1 |
0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | null | TOX27950 | O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O | null |
null | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 1 | null | TOX18875 | COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17626 | O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
0 | null | null | null | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX27937 | O=C(c1ccc(O)cc1)c1ccc(Cl)cc1 | 1 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | null | 0 | 1 | 0 | TOX27932 | O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O | null |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22436 | COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O | 0 |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX17728 | O=C(c1ccccc1)c1ccc(O)c(O)c1O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31445 | O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F | null |
1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1961 | O=C(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | null | null | 1 | 0 | 1 | 0 | 0 | 0 | 0 | TOX7604 | CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX2403 | COc1ccc(C(=O)c2ccccc2O)c(O)c1 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX2404 | O=C(c1ccccc1O)c1ccccc1O | 1 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX2405 | COc1ccc(C(=O)c2ccccc2)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX2406 | O=C(c1ccccc1)c1ccc(O)cc1O | 1 |
0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX2425 | O=C(c1ccc(O)cc1)c1ccc(O)cc1 | 0 |
0 | null | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX27862 | COc1ccc(C(=O)c2cccc(O)c2)c(OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9874 | CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX771 | CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | 0 |
0 | null | 0 | null | 1 | null | 0 | 0 | null | 1 | 0 | TOX16684 | O=C(c1ccccc1)c1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | null | 0 | null | 0 | null | 1 | null | TOX9762 | CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28564 | NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N | 0 |
0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX3685 | Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 | null |
0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 1 | 1 | TOX24950 | O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O | null |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7441 | CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1 | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | TOX21306 | O=C(c1ccc(O)cc1O)c1ccc(O)cc1O | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27857 | Cc1ccc(O)c(C(=O)c2ccccc2)c1 | 0 |
null | 0 | null | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX27856 | O=C(c1ccccc1)c1cccc(O)c1 | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27855 | O=C(c1ccccc1)c1ccccc1O | 0 |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26521 | CCOc1ccc(S(=O)(=O)O)c2cccnc12 | null |
0 | 0 | 1 | 0 | null | 0 | null | 1 | 1 | 1 | null | TOX26235 | Cc1ccc2c(Br)cc(Br)c(O)c2n1 | null |
0 | null | 1 | null | null | null | 0 | 1 | 1 | 1 | 1 | TOX2801 | Oc1c(Cl)cc(Cl)c2cccnc12 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25271 | CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 | 0 |
0 | 1 | 0 | null | null | null | 1 | 1 | 0 | 1 | null | TOX28924 | Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 1 | 0 | 1 | TOX25849 | Oc1c(Br)cc(Br)c2cccnc12 | 1 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | null | null | TOX20326 | O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24317 | O=S(=O)(O)c1ccc(O)c2ncccc12 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31541 | Cc1ccc2ccc(Cl)cc2n1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26136 | O=S(=O)(O)c1cc(I)c(O)c2ncccc12 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27465 | CC(C)c1ccc2ncccc2c1 | null |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 1 | 1 | null | TOX26284 | O=[N+]([O-])c1ccc(O)c2ncccc12 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24681 | CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX27788 | CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 1 | 0 | TOX25973 | Oc1ccc(Cl)c2cccnc12 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12641 | O=C(O)c1c(Cl)ccc2cc(Cl)cnc12 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20271 | Cc1ccc2ccccc2n1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX984 | O=[N+]([O-])c1ccc2ncccc2c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX985 | O=[N+]([O-])c1cccc2cccnc12 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27067 | Cc1ccnc2ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22364 | Cc1cnc2c(C(=O)O)c(Cl)ccc2c1 | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25248 | COc1cc(NC(C)CCCN)c2ncccc2c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5657 | Cc1ccc2cccnc2c1 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 1 | 1 | null | TOX2837 | Oc1c(I)cc(Cl)c2cccnc12 | 1 |
0 | 0 | 1 | null | null | 0 | 0 | null | null | null | 1 | TOX25706 | COc1cc(NCCCC(C)N)c2ncccc2c1 | null |
0 | 0 | 0 | null | 0 | null | null | 0 | 1 | 0 | 1 | TOX730 | Oc1cccc2cccnc12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1798 | c1ccc2ncccc2c1 | 0 |
0 | null | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX21794 | CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX888 | Cc1cccc2cccnc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX887 | Cc1ccc2ncccc2c1 | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 1 | 0 | 1 | TOX26401 | Cc1ccc(O)c2ncccc12 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX3155 | Oc1c(I)cc(I)c2cccnc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26851 | CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX7281 | O=C(O)c1cc2ccccc2nc1C(=O)O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX21689 | CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX1030 | O=NN(c1ccccc1)c1ccccc1 | 0 |
0 | null | 0 | null | 1 | 1 | 1 | 1 | 1 | 1 | 1 | TOX1031 | O=Nc1ccc(Nc2ccccc2)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5593 | CNC(=O)N(c1ccccc1)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX5895 | Nc1ccc(Nc2ccccc2)cc1 | 1 |
0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | TOX28961 | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1 | null |
0 | null | 1 | null | 0 | null | null | 0 | 1 | null | 0 | TOX29271 | Nc1ccccc1Nc1ccccc1 | 1 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | null | TOX7323 | O=[N+]([O-])c1ccc(Nc2ccccc2)cc1 | 0 |
0 | 0 | null | 0 | 1 | 1 | null | 0 | 0 | 1 | null | TOX17739 | Oc1ccc(Nc2ccccc2)cc1 | null |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5749 | O=[N+]([O-])c1ccccc1Nc1ccccc1 | 0 |
0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 1 | TOX25409 | Cc1c(Cl)cccc1Nc1ccccc1C(=O)O | 1 |
0 | 0 | null | null | 1 | 0 | 0 | 1 | 0 | null | null | TOX5093 | COc1ccc(Nc2ccc(OC)cc2)cc1 | 0 |
0 | null | 1 | 0 | null | 0 | null | 0 | null | 1 | null | TOX28614 | Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl | null |
0 | 0 | null | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX5431 | Oc1cccc(Nc2ccccc2)c1 | null |
0 | null | null | null | null | 0 | null | 0 | null | null | null | TOX5114 | CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25448 | O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3243 | Cc1cccc(Nc2ccccc2C(=O)O)c1C | null |
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