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 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1311 | CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1359 | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX575 | C=CCc1ccc(OC)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31528 | COC(=O)c1ccc(NC(C)=O)cc1OC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31529 | COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31520 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31521 | CCOC(=O)c1ccc(O)c(O)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31525 | CC(=O)c1ccc(O)c(C(N)=O)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31526 | CCCC(=O)Nc1ccc(O)c(C(C)=O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20719 | CC(=O)CC(=O)Nc1ccc(C)cc1C | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20718 | COc1cc(Cl)c(OC)cc1N | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20711 | CCOC(=O)c1ccccc1C | 0 |
0 | null | null | null | null | null | null | 0 | null | null | 1 | TOX20713 | CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | null |
0 | null | 0 | 0 | null | 0 | 0 | 0 | 1 | null | 1 | TOX20715 | C=CC(=O)OCCOc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20714 | Cc1cc(C)c(N)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24878 | CCCOC(=O)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24650 | Cc1ccc(N(CCO)CCO)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24877 | CCC(=O)Nc1cccc(N)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28715 | CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28714 | O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2027 | Nc1ccc(F)cc1 | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX6220 | CCOc1cc(OCC)c(C(C)=O)cc1OCC | 0 |
0 | 0 | 1 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | TOX5037 | CCN(CC)c1cccc(O)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1134 | NC(=S)Nc1ccccc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX17515 | CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX15 | CC(=O)NNc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX721 | CCOc1ccc(NC(=O)CC(C)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX859 | CC(O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX580 | CCOc1ccc(NC(N)=O)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX581 | CCOc1ccccc1C(N)=O | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX855 | COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX4855 | COc1cc(N)ccc1C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1828 | CC(=O)c1ccccc1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1823 | Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3089 | CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7506 | O=C(Cl)c1cc(Cl)cc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7507 | COC(=O)c1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX281 | O=[N+]([O-])c1ccc(Cl)cc1 | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5629 | Cc1cc([N+](=O)[O-])ccc1N | 0 |
0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5628 | Cc1c(N)cccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | 0 | TOX26902 | COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22219 | CCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25847 | CC(=O)Nc1cc([As](=O)(O)O)ccc1O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25843 | OCc1ccccc1O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28948 | CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX28942 | CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 | null |
0 | 0 | 1 | 1 | 1 | null | 0 | 0 | 1 | 1 | 0 | TOX4687 | CC(C)(C)c1ccc(O)c(O)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4683 | CCCCOC(=O)c1ccccc1N | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18686 | Cc1cccc(C(=O)O)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7342 | [S-]c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7343 | CC(C)(C)c1ccc(C=O)cc1 | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4532 | COc1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2279 | CC(C)c1cccc(C(C)C)c1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24466 | O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24465 | Nc1ccc(S(=O)(=O)O)c(N)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24462 | CCO[Si](OCC)(OCC)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25591 | CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX445 | CC(C)OC(=O)COc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX444 | CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX446 | CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX441 | CC(Oc1cc(Cl)ccc1Cl)C(=O)O | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX440 | CC(Oc1ccc(Cl)cc1Cl)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX443 | CCCCOC(=O)COc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX442 | O=C(O)COc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4997 | O=[N+]([O-])c1cccc(Cl)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4998 | O=[N+]([O-])c1ccc(Cl)cc1Cl | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4999 | O=[N+]([O-])c1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4337 | CCN(CC)C(=O)SCc1ccc(Cl)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4338 | COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7978 | CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX27174 | CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31507 | COC(=O)c1cc(S(N)(=O)=O)ccc1OC | 0 |
0 | null | 0 | null | 0 | 0 | 1 | 0 | null | null | null | TOX24851 | C=CC(=O)OCC(O)COc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28777 | CN(C)C(=O)CNC(=O)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX28779 | C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC | 0 |
0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX6202 | O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6203 | O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl | 1 |
0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 1 | null | TOX6207 | Oc1ccc(Cl)c(Cl)c1Cl | null |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6204 | O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX6205 | O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1 | null |
0 | 0 | 1 | 0 | null | 0 | null | 0 | 0 | 1 | null | TOX6208 | Oc1cc(Cl)cc(Cl)c1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX6209 | Oc1c(Cl)ccc(Cl)c1Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5014 | ClC(Cl)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2049 | Cc1cc(C)c(O)c(C)c1 | 0 |
0 | 0 | 1 | null | 0 | 0 | null | null | 0 | 0 | null | TOX876 | Cc1cc(O)ccc1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7158 | O=C(Cl)OCc1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3315 | C[C@](N)(Cc1ccc(O)cc1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1808 | Cc1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1801 | CCN(CCO)c1cccc(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1800 | CCN(CC)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | TOX1803 | CC(=O)CC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4835 | O=CC=Cc1ccccc1 | 0 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4834 | O=C/C=C/c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX13876 | BrCCc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27617 | COc1cc(C)ccc1C(C)C | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX27610 | O=CCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27344 | CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26699 | CC(C)NCC(O)c1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20694 | CCCCOC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20697 | Cc1c(Cl)cccc1Cl | 0 |
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