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 | TOX27584 | CCCCCC(=O)OCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1093 | C=CCOc1ccccc1OCC(O)CNC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24356 | OCCNCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24352 | COC(=O)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2543 | CC(=O)Nc1ccccc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5269 | CCNc1cc(O)ccc1C | null |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX620 | COP(=S)(OC)Oc1ccc(SC)c(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX628 | CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | TOX6519 | CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX6512 | CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 1 | 0 | TOX193 | O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX3149 | CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24769 | CC(C=O)Cc1ccc(C(C)C)cc1 | 0 |
0 | 0 | 0 | null | null | 0 | null | null | 1 | 0 | 0 | TOX21409 | O=C(CCl)Nc1ccccc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21403 | COc1ccc(OC)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21404 | Cc1cc(O)c(Cl)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21405 | NC(=O)c1ccc([N+](=O)[O-])cc1Cl | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27468 | Cc1cccc(C(C)(C)C)c1O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31582 | CCOC(=O)C(=O)CCc1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31589 | CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5722 | CC(=O)c1cccc([N+](=O)[O-])c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5723 | CC(=O)c1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5724 | CC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5725 | Nc1cccc([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5726 | Nc1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5661 | C=C(C)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12891 | O=C(Cl)c1c(Cl)cccc1Cl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6285 | COc1ccc(C=O)cc1OC | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX14324 | CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5094 | COCCOC(=O)c1ccccc1C(=O)OCCOC | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX28809 | COc1cc(CCN)c(OC)cc1Br | null |
0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | null | 0 | TOX28808 | COc1cc(C[C@@H](C)N)c(OC)cc1Br | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28805 | COc1cc(CCN)cc(OC)c1OC | 0 |
0 | null | 1 | null | null | 0 | null | 1 | null | null | 1 | TOX28804 | CCCSc1cc(OC)c(CCN)cc1OC | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | TOX28807 | COc1cc(C[C@H](C)N)c(OC)cc1Br | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX28806 | COc1cc(CC(C)C)cc(OC)c1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1395 | CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5486 | CC(C)NCC(O)c1ccc(O)c(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1398 | Cc1cc(C)c(N)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4413 | CC(=O)Nc1ccccc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4412 | CC(=O)Nc1cccc(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX1179 | CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 | 0 |
1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | null | TOX13562 | CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24722 | CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28119 | CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX18830 | CCCC(=O)OC(C)(C)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21232 | CC(C)c1cc(C(C)C)cc(C(C)C)c1 | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX6701 | Cc1ccc(S(=O)(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11956 | CCCNC(C)C(=O)Nc1ccccc1C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX20948 | O=C([O-])CCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24932 | CC(C)c1ccc(S(=O)(=O)O)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31443 | CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31447 | CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28720 | CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX27700 | CCCc1ccccc1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27706 | CCC(=O)OCc1ccc(OC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28619 | CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2704 | Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1617 | Cc1cccc(C(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1610 | O=C(O)c1cccc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1618 | Cc1ccc(C(=O)O)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25640 | CCC(C(=O)OCCN(CC)CC)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX607 | CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25461 | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1948 | CNC(=O)Oc1ccccc1OC(C)C | 0 |
1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4397 | CC(=O)CC(=O)Nc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4392 | CC(=O)Nc1ccc(C(=O)O)cc1 | 0 |
0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX7620 | COc1ccc(NC(C)=O)cc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7625 | CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1 | 0 |
null | null | 0 | null | 0 | null | 0 | 0 | null | 0 | 0 | TOX5447 | ICCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5449 | O=[N+]([O-])c1cccc(I)c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24689 | COc1ccc(NC(=O)CC(C)=O)cc1 | null |
0 | null | 0 | null | null | 0 | 0 | 0 | null | null | null | TOX26865 | Clc1cc(Cl)c(OCC#CI)cc1Cl | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26868 | NC(=S)NS(=O)(=O)c1ccc(N)cc1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX22151 | COC(=O)/C=C/c1ccccc1 | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX22157 | CON(C)C(=O)Nc1ccc(Br)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3729 | CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1379 | Nc1c(Cl)cc(Cl)cc1Cl | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4479 | Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | null |
0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | TOX4473 | Nc1cc(Cl)ccc1O | 1 |
0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX4471 | Nc1cc(Cl)c([N+](=O)[O-])cc1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1116 | CCOc1ccc(NC(C)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4474 | Nc1cc(Cl)cc(S(=O)(=O)O)c1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2130 | O=Cc1ccc(Cl)cc1Cl | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX2133 | CCOC(=O)c1cccc(N)c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24709 | COc1ccc(OC)c(NC(=O)CC(C)=O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24703 | N#Cc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24701 | COC(=O)c1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX23950 | O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1 | null |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX18814 | NC(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX18813 | NNC(=O)c1cccc(C(=O)NN)c1 | 0 |
0 | 1 | 0 | null | 0 | 0 | null | null | 1 | null | 1 | TOX28130 | O=[N+]([O-])C=Cc1ccccc1 | null |
0 | 0 | 0 | 1 | null | null | null | null | 0 | null | 0 | TOX28132 | COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl | 1 |
0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | TOX156 | N#CSCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25072 | O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4896 | CNC.O=C(O)COc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4890 | Cc1ccc(C(C)(C)O)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29375 | CNC[C@H](O)c1ccc(O)c(O)c1 | 0 |
0 | 0 | null | null | null | 0 | null | 0 | null | 0 | 1 | TOX4274 | CC(C)N(C(=O)CCl)c1ccccc1 | null |
0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | null | 1 | TOX804 | N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | 0 |
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