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 | TOX7438 | CCCCO[PH](=O)OCCCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX26169 | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26162 | CC(C)(C)C(=O)NCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27565 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27562 | C/C=C(\C)C(=O)OCC/C=C\CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27560 | CC/C=C\CCOC(=O)CCCCC | 0 |
0 | null | 0 | null | null | 0 | null | null | null | null | null | TOX22090 | CCCCCCCCCCCCN(CCO)CCO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22096 | OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9661 | CC(CCO)CC(C)(C)C | 0 |
0 | null | null | null | null | null | 0 | null | 1 | null | null | TOX9662 | CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX20783 | C=CC(C)(O)CC/C=C(\C)CCC=C(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21925 | CCSC(=O)N(CC)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21920 | CCCCC(CC)COCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22327 | COCCCOCCCOC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX22322 | CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX941 | O=N[O-] | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28692 | CCCCCCCCCC(=O)N[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4775 | ClCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7234 | COC(=O)C(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7233 | CC(Br)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | TOX3434 | O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1690 | CCCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX791 | CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX790 | CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX794 | S=C([S-])NCCNC(=S)[S-].[Mn+2] | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24552 | CC(=O)O[AlH3](O)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25979 | OC[C@@H](O)C(O)[C@H](O)CO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24682 | C=C(C)C(=O)NCCC[N+](C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX244 | NNC(N)=O | 0 |
0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 1 | 1 | TOX29129 | OCCCCCCCCCCCCBr | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX29128 | COS(=O)(=O)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27597 | CC(COCCO)OCCO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26572 | N#CCC(=O)NN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1921 | OCC#CCO | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX12832 | O=C(O)C(Br)CBr | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12646 | CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX7591 | C=CC(=O)NC(C)(C)CS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7595 | CCCCCCCCS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7599 | O=C([O-])CS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7598 | CC(C)OB(OC(C)C)OC(C)C | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7841 | CC(C)CCCCCOC(=O)CS | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7837 | CCC(O)OCC(C)OC(O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX7834 | C=CC(=O)OCCC(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27040 | CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27043 | O=S(=O)([O-])SSS(=O)(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27044 | CCCCCCCCCCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27046 | CCCCOC(=O)C(C)CC | 0 |
0 | null | 0 | null | null | 0 | null | 0 | null | null | null | TOX19721 | CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24784 | C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | null | 1 | null | 1 | TOX6082 | BrCC(Br)(Br)Br | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6083 | BrC(Br)C(Br)Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX5692 | C=CC(=C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1735 | CS(C)=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1731 | CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1739 | CCCO | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25789 | CNC(=O)OCC[N+](C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21847 | CCCCOC(=O)CCCCCCCCC(=O)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX16299 | CCCCCCCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7066 | CCCCCCCCCCCC(=O)N(C)CC(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7069 | CCC(C)CO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | TOX21197 | CCCCCC/C=C\CCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7454 | CC(=O)CC(=O)N(C)C | 0 |
0 | 0 | 0 | 0 | null | 0 | 1 | 0 | null | 0 | null | TOX27545 | CCCCCCCCCCCSCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27547 | COC(CC(C)CCCC(C)(C)O)OC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27239 | C=CC(C)(O)CC/C=C(/C)CCC=C(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21692 | COC(=O)CC(C(C)=O)C(=O)OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5502 | C=CC(C)(O)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX5505 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | TOX5506 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6851 | COCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12998 | O=C(O)CCSSCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1404 | CNC(=S)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22343 | CCCOCCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4431 | CSC(C)(C)/C=N\O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10336 | N#CCCCl | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1503 | ClCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7214 | O=C([O-])C(=O)[O-].[Ca+2] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7211 | C=CC(C)(C)C | 0 |
0 | null | 0 | null | 1 | 1 | null | 0 | 0 | 1 | null | TOX17028 | CCCCCCCCCCCCCCCC[N+](C)(C)C | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX24577 | Br[Ca]Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24576 | CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24570 | NCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24572 | OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 |
0 | 0 | null | 0 | null | null | 0 | 0 | 0 | null | 0 | TOX27846 | CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX516 | CN(C)N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX515 | CN(C)C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX512 | CN(C)C(=O)Cl | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3010 | C#CC(O)(/C=C\Cl)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24452 | BrCCCCCCBr | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25225 | O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22503 | CCCCOC(CC)OC(C)COC(O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24742 | NCCOCCOCCN | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6991 | CCOP(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6998 | CC(C)CC(=O)CC(C)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX637 | C=O | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | 1 | TOX26883 | CCCCCCCCCC(=O)NO | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26882 | CCC(C)C(N)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7868 | CCCCCCC(C)(C)S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27068 | CC(=O)OC/C=C(/C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27066 | CCCC(=O)C(C)=O | 0 |
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