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 | TOX22167 | O=C([O-])c1ccccc1C(=O)O | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5082 | CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28814 | CCc1cc(OC)c(C[C@H](C)N)cc1OC | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | TOX28815 | CCc1cc(OC)c(C[C@@H](C)N)cc1OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28812 | COc1ccc(OC)c(CC(C)N)c1 | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX28810 | COc1cc(C[C@@H](C)N)c(OC)cc1C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX86 | CC=Cc1ccc(OC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX87 | C/C=C/c1ccc(OC)cc1 | 0 |
1 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1144 | NNCCc1ccccc1 | 1 |
0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX1148 | NNc1ccccc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1142 | CNC[C@H](O)c1cccc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24751 | Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24750 | COc1ccc(N)c([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4506 | Nc1ccc(O)c(C(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26999 | COc1cccc(OC)c1C(=O)O | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX22281 | O=C(O)C(=O)Cc1ccccc1 | 1 |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX22280 | CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31454 | CC(Cc1ccccc1)NCCCCl | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31455 | COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4637 | Brc1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31457 | CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20661 | CC(C)(Oc1ccc(Cl)cc1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20664 | CC=CC(=O)N(CC)c1ccccc1C | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27710 | CC(C)CC(O)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX27714 | CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27715 | C/C=C\c1ccc(OCC)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5272 | CCOC(=O)c1ccccc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5271 | CCNc1ccccc1 | 0 |
0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX619 | CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX966 | O=C(O)c1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX964 | O=[N+]([O-])c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX962 | COc1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX961 | Nc1ccc([N+](=O)[O-])cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25412 | NC(CO)C(=O)NNCc1ccc(O)c(O)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | TOX1959 | Oc1c(Br)cc(Br)cc1Br | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1958 | CCOC(=O)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1956 | CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1953 | CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7736 | Cc1ccc(S(=O)(=O)[O-])cc1.[Na+] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3609 | N=C(N)NS(=O)(=O)c1ccc(N)cc1 | 0 |
0 | null | 1 | null | null | 0 | null | null | 1 | null | 1 | TOX21411 | Cc1cc(Br)ccc1NC(=O)CCl | 1 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX26299 | CCCOC(=O)c1ccc(N)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31590 | COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9157 | CCCCCC(C=O)=Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9152 | COc1ccc(C)cc1[N+](=O)[O-] | 0 |
0 | null | 0 | null | null | 1 | 1 | 1 | null | null | 1 | TOX26872 | Oc1ccc([Hg]Cl)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22146 | COC(=O)c1cc(Cl)cc(Cl)c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX22140 | Cc1cccc(NC(=S)N(C)C)c1 | null |
0 | null | 0 | 1 | null | 0 | null | null | null | 1 | null | TOX28624 | CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1386 | Oc1c(Cl)cc(Cl)cc1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | TOX1387 | CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1388 | O=C(O)COc1cc(Cl)c(Cl)cc1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6631 | O=C(Cl)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17527 | CCOc1ccc(NC(=O)OC(C)C)cc1OCC | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX2120 | CCOP(=S)(OCC)SCSc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24735 | O=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24733 | O=C([O-])c1cccc([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5632 | Cc1ccc(N)c([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX5634 | Cc1ccc([N+](=O)[O-])c(N)c1 | 0 |
null | null | null | null | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX5635 | CNc1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX392 | C=CCOC(=O)c1ccccc1C(=O)OCC=C | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | TOX5983 | Oc1cccc(O)c1O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31509 | COC(=O)c1cc(Cl)ccc1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6710 | COc1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6711 | CCc1ccc(CC)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | null | 0 | TOX26608 | CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | null |
0 | null | 0 | null | null | 0 | 0 | null | 0 | 1 | null | TOX26606 | CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | null |
0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4245 | CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4247 | Clc1cc(Cl)c(Cl)c(Cl)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25394 | O=C(O)c1ccccc1OP(=O)(O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25393 | CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26464 | NC(=O)OCCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28886 | CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX4659 | Cc1cccc(Br)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4658 | BrCc1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 1 | null | null | TOX31473 | O=Cc1ccc(O)c(O)c1O | 1 |
0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX21600 | COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21951 | CCOC(=O)C(Br)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28606 | N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX1626 | CC(C)c1ccc(CO)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28953 | CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25652 | CC(C)NCC(O)c1ccc(N)c(C#N)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25654 | NP(N)(=O)NC(=O)c1ccc(F)cc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX943 | COc1ccc([N+](=O)[O-])cc1N | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25383 | CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX498 | COC(=O)c1ccc(C(=O)OC)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3442 | NC(=O)NC(=O)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1971 | O=[N+]([O-])c1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1974 | CC(C)c1ccc(C=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1977 | CCc1ccc(O)cc1 | 0 |
1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX231 | O=C(O)C=Cc1ccc(O)c(O)c1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX18696 | CCOC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5454 | CC(C)CCOC(=O)C=Cc1ccccc1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX26818 | CCCCC(O)c1ccccc1 | null |
0 | null | null | null | null | 1 | 1 | null | 1 | null | 1 | TOX22129 | Cl[Hg]c1ccccc1 | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1792 | O=Cc1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1366 | Cc1ccc(NC(N)=O)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1360 | Cc1ccccc1 | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX1361 | Cc1ccc(N=C=O)cc1N=C=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1362 | Cc1ccccc1S(N)(=O)=O | 0 |
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