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 | TOX18798 | CCOc1ccccc1OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX17508 | Cc1cc(Cl)ccc1N=CN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9281 | CCCCCCCCCCCc1ccccc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1100 | CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1103 | COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1105 | O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4466 | Nc1ccc(C(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28813 | COc1ccc(OC)c(C[C@H](C)N)c1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX699 | CCCCCCc1ccc(O)cc1O | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24719 | CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24714 | NC(=O)CC[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24710 | Cc1ccc(Cl)c(N)c1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24712 | COCc1ccc(COC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4507 | Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1 | 0 |
0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6342 | OCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2455 | COC(=O)c1ccccc1C(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5332 | NC(Cc1ccc(F)cc1)C(=O)O | 0 |
0 | null | 1 | 0 | null | 0 | null | null | 0 | 1 | 0 | TOX5331 | O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5330 | O=C(Cl)c1ccccc1F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5338 | O=CNc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27059 | CCCC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9604 | N#Cc1ccccc1C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15481 | CC(=O)CCc1ccc(OC(C)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27533 | CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21626 | Cc1ccc(C=O)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21627 | CC(C)NC(=O)c1ccccc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21625 | O=C(O)CONC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27756 | CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7153 | Fc1ccc(Br)cc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5101 | CN(C)c1cccc(O)c1 | null |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2593 | CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2590 | Nc1ccc(C(=O)NCC(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25901 | CC(=O)Oc1cccc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24648 | CO[Si](CCCNc1ccccc1)(OC)OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24647 | C#CCN(C)Cc1ccccc1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | TOX3463 | NC(Cc1ccccc1)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24502 | OCCOc1cccc(OCCO)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24506 | CC(=O)OCCc1ccccc1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX211 | CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | null | TOX212 | Cc1ccc(O)c(C(C)(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX215 | COc1ccc(O)c(C(C)(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX216 | Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21363 | O=C(O)Cc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21362 | OCc1ccc(Cl)cc1Cl | 0 |
0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21361 | Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-] | 1 |
0 | null | 0 | null | null | 1 | null | 0 | 1 | 1 | null | TOX21367 | N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21366 | COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1804 | CCOC(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25322 | CCNCC(O)c1cccc(O)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6961 | Cc1ccc(O)c([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6562 | CC(=O)CC(=O)Nc1ccccc1C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26349 | C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26836 | CNC(C)C(O)c1ccc(O)cc1 | null |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12869 | O=[N+]([O-])c1ccc(F)cc1F | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4193 | Cc1cc(Cl)ccc1OCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4194 | Cc1cc(Cl)ccc1OC(C)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX4195 | Cc1cc(Cl)ccc1OCC(=O)O | 0 |
0 | null | 1 | null | 1 | 0 | 0 | 0 | 1 | null | null | TOX1120 | S=C=NCCc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4441 | C=CCOC(=O)c1ccccc1N | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1124 | Oc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1128 | CN(C)N=Nc1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX1129 | S=C=Nc1ccccc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7181 | CC(C)Cc1ccccc1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28169 | CCCCCCC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28163 | Cc1ccc(S)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28167 | CCCCc1ccc(Cl)cc1 | 0 |
0 | null | 0 | null | null | null | null | 0 | null | 1 | 1 | TOX28164 | CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6366 | ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6368 | O=C(O)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5310 | CCNS(=O)(=O)c1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2479 | CCc1ccccc1O | 0 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX3254 | Cc1ccccc1OCC(O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29342 | O=Cc1cccc([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26139 | CCN(CC)CCOc1ccccc1OC | null |
0 | null | 0 | 1 | null | null | null | null | 1 | 1 | null | TOX20990 | N#CC(C#N)=NNc1cccc(Cl)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4200 | Cc1cccc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7402 | COC(=O)c1cccc(C(=O)OC)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31439 | CC(C(=O)c1ccccc1)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27510 | CCCC(=O)OCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8033 | CC(C)CCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC(C)C)c(C(=O)OCCCCCCC(C)C)c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5551 | COc1ccccc1/C=C/C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21641 | Cc1ccc(C)c(S(=O)(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21643 | O=Cc1ccccc1S(=O)(=O)[O-] | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6119 | Cc1cc(C)c(C)c(C)c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX9320 | CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6653 | O=C(Cl)c1ccc(C(=O)Cl)cc1 | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | null | 1 | 0 | TOX2312 | CCCCCCCCc1ccc(O)cc1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24526 | CCOc1ccc(NC(=O)CC(C)=O)cc1 | 0 |
0 | 1 | null | null | null | 1 | 1 | null | 1 | null | 1 | TOX24525 | CC(O)C(=O)O[Hg]c1ccccc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24523 | Cc1ccc(N)cc1S(=O)(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21349 | COC(=O)COc1ccc(Cl)cc1Cl | 0 |
0 | 1 | 0 | null | null | 0 | null | 1 | null | null | 1 | TOX278 | O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 | null |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 1 | null | TOX29118 | Cc1cc(O)ccc1N | null |
0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 0 | 1 | TOX29117 | Cc1cccc(O)c1N | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7899 | Cc1cccc(S(=O)(=O)[O-])c1C | 0 |
0 | 0 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | TOX26580 | CC(C)CCOC(=O)c1ccc(N(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26586 | Oc1cc(O)cc(O)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27185 | CC(C)CCOC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX27184 | Cc1cc(C)c(C)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27186 | CC(C)COC(=O)c1ccccc1O | 0 |
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