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 | TOX9679 | Cl[Sn](Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9671 | CC(O)(P(=O)([O-])O)P(=O)([O-])O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9677 | O=[Si]=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22335 | CCCCOC(=O)[C@H](C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22337 | CCCOC(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22338 | CC(COC(C)(C)C)OCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2254 | CCOP(=S)(OCC)SCSC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1519 | CCCCOCCOCCO | 0 |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX1518 | O=C(O)/C=C/C(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1517 | O=C(O)/C=C\C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1516 | CCC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1515 | CCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1513 | CCCC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7201 | CCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7204 | CN=C=S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7206 | CC(C)=CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3914 | COP(=O)(OC)O/C(C)=C/C(=O)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3917 | ClCCOCOCCCl | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX520 | CC(C)=CCl | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24564 | CN(C)CCCN(C)CCCN(C)C | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24565 | NCCCOCCOCCOCCCN | 1 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX505 | CN(C)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX508 | C[As](C)(=O)O | 0 |
0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 1 | TOX11863 | O=C(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 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX11862 | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11860 | O=C(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)C(F)(F)F | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11865 | O=C(O)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 | null | 0 | 0 | 0 | 0 | 0 | null | null | TOX11864 | O=S(=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 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX26095 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26548 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7589 | CCCCOCC(C)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7586 | C=C(C)C(=O)OCC[N+](C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7857 | CC(C)C(=O)OCC(C)(C)C(O)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4176 | C=C(C)C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4177 | COP(N)(=O)SC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4174 | CCCCSP(=O)(SCCCC)SCCCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27058 | CCOC(=O)CCC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17580 | CNC(=O)CSP(=O)(OC)OC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27051 | C=CC(C)=CCC=C(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27057 | CCOC(=O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27056 | CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24972 | C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24793 | O=S(=O)([O-])CC(O)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24976 | C=CCOCC(CC)(CO)COCC=C | 0 |
0 | 0 | null | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | TOX24978 | CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX24798 | CC(C)CP(=S)([S-])CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2188 | CCCCCCCCCCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2186 | C=C(C)C(=O)OCCOCC | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12358 | CCNC(=O)NC(=O)/C(C#N)=N/OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3588 | 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 | TOX7076 | CCCCCCCCCCCCOS(=O)(=O)O.OCCN(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4918 | C=CCNCC=C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 1 | null | TOX4911 | CCCCC/C=C/C=C/C=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4913 | CCCCCCCCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX4915 | C=C(C)C(=O)OCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4916 | C=CC(=O)NC(C)(C)CC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4917 | CC(=O)CC(C)(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17207 | O=C([O-])C(Cl)Cl | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX7461 | NNC(=S)NN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21514 | CCCCC/C=C\CCC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21519 | CCCC(C)C(O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | TOX27202 | C=C/C(C)=C/C/C=C(\C)CCC=C(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX8726 | CCCCCCCCCCCCCCOS(=O)(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6841 | CCCCCCOC(=O)CCCCC(=O)OCCCCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6842 | CCCCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX6849 | OC/C=C/CO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX292 | O=CCCl | 0 |
0 | null | 0 | 1 | 0 | null | null | null | null | null | null | TOX391 | CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4726 | NC(N)=O.OO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4724 | CCCCCCCC(=O)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX7263 | CCCCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7267 | CCCCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7266 | CCCCCCCCCCCCC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7265 | OCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7269 | C=CCCCCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7268 | CCCCCCCCCCCCCCC | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX742 | NC(=O)CI | null |
0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX743 | IC(I)I | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24580 | C=CCOCC(CO)(COCC=C)COCC=C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24589 | COC(=O)CCCC(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX562 | FC(F)OC(F)(F)C(F)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3027 | CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6619 | O=S(=O)(Cl)c1ccccc1 | 0 |
0 | 0 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX26525 | COc1cc(O)cc(O)c1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX26523 | O=C(O)[C@H](O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4463 | Nc1ccccc1S(=O)(=O)O | 0 |
0 | null | 1 | null | null | 0 | null | 0 | 0 | 1 | 1 | TOX1106 | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 1 |
0 | 0 | 1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | TOX22180 | CNC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX22181 | CC(=O)Nc1ccc(C)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22189 | CC(C)N(c1ccccc1)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7876 | CCc1cccc(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7877 | CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1 | null |
0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4113 | CCOP(=S)(CC)Sc1ccccc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX24002 | COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27071 | Cc1ccccc1CCO | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27074 | CC(C)COC(=O)c1ccccc1 | 0 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 1 | null | TOX957 | Nc1ccc(N)c([N+](=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24914 | O=C(O)c1cc(Cl)cc(Cl)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX956 | O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24918 | C=CCOc1c(Br)cc(Br)cc1Br | 0 |
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