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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27606 | CCC(=O)OC/C=C/c1ccccc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27604 | CCCC(=O)OCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27608 | CC(C)C(=O)OCC=Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6022 | Nc1ccc([As](=O)([O-])O)cc1 | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | null | 1 | 0 | TOX9036 | CCCCCCCc1ccc(O)cc1 | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5639 | Cc1cccc([N+](=O)[O-])c1C(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2912 | CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5633 | Cc1ccc(N)cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX5637 | Cc1c(C(=O)O)cccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX22203 | CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14232 | CC(Oc1cccc(Cl)c1)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24989 | O=Cc1ccc(F)c(Br)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28958 | O=C(O)c1ccccc1S | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28954 | OCC(O)COc1ccc(Cl)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24981 | O=P(O)(O)Oc1ccccc1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX25851 | CCC(=O)c1c(O)cc(O)cc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1790 | O=[N+]([O-])c1ccccc1O | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1065 | Cc1ccccc1N=O | null |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX697 | CCCCCCOc1cc(C)c(O)c(C)c1C | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | TOX2265 | CCc1cccc(CC)c1N(COC)C(=O)CCl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3792 | Cc1ccc([N+](=O)[O-])cc1 | 0 |
0 | null | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | TOX21133 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25580 | C[C@H](N)[C@H](O)c1cccc(O)c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5839 | Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1 | null |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22448 | CCCCNc1ccc(C(=O)OCCN(C)C)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22441 | CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25320 | CCC(C)(CN(C)C)OC(=O)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX25325 | CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15616 | O=[N+]([O-])c1ccccc1[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26710 | NCC(O)c1cccc(O)c1 | null |
0 | null | 0 | null | null | null | null | 0 | 1 | 1 | null | TOX6212 | Oc1cc(Cl)c(Cl)c(Cl)c1 | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22051 | Cc1ccccc1NC(=N)NC(=N)N | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4046 | CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX17697 | Cc1ccc(NC=O)c(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27166 | COc1ccc(CCC(C)=O)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31513 | CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31515 | CC(=O)N(CC(=O)N(C)C)c1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31518 | O=C(CCCCl)c1ccc(F)cc1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | TOX24846 | O=Cc1ccc(Cl)c([N+](=O)[O-])c1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31631 | COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5794 | O=[N+]([O-])c1cccc(C(F)(F)F)c1 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5791 | Cc1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5793 | O=[N+]([O-])c1ccccc1C(F)(F)F | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9262 | CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | null |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9265 | COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl | null |
0 | 0 | 1 | null | null | 0 | null | 0 | null | 1 | null | TOX2079 | Oc1c(Br)c(Br)c(Br)c(Br)c1Br | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25139 | NC(Cc1ccc(Cl)cc1)C(=O)O | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX62 | Nc1cc([N+](=O)[O-])ccc1O | 1 |
0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX63 | Nc1ccc([N+](=O)[O-])cc1O | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX64 | Nc1ccc(O)c([N+](=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28745 | CC(=O)OCC(=O)Nc1cc(C#N)cc(NC(=O)COC(C)=O)c1Cl | 0 |
0 | null | 1 | null | 0 | 1 | 0 | 0 | null | null | 0 | TOX861 | Cc1ccc(O)c(O)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7142 | FC(F)(F)c1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX7143 | O=C=Nc1cccc(C(F)(F)F)c1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1815 | Nc1ccc(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1810 | Nc1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4821 | FC(F)(F)c1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13863 | C=Cc1ccc(C=C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15138 | Nc1ccc([As](=O)(O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7551 | COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1 | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 1 | null | TOX21248 | CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9017 | CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8300 | CC(C)(C)C(=O)CCc1ccc(Cl)cc1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6797 | Cc1cc(C)cc(C)c1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1363 | Cc1cccc(N)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX24107 | CC(C)Cc1ccc(CC(=O)O)cc1 | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 1 | null | 0 | TOX27410 | C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1 | null |
0 | null | 0 | null | null | null | null | null | null | 1 | null | TOX20352 | C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26974 | OCCSc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22263 | CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27087 | COC(=O)c1ccccc1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27080 | CCc1ccc(C=O)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX22269 | CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28971 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX7319 | Cc1c(N)cccc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4568 | O=S(=O)(O)c1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25838 | NCCc1cc(O)c(O)cc1O | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25836 | NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5215 | CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5216 | C=Cc1ccccc1C=C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5219 | CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3114 | COc1ccccc1OCC(O)CO | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | TOX5812 | CCCCCc1cc(O)cc(O)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6548 | CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11131 | CCCCCOC(=O)c1ccccc1C(=O)OCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11133 | CCCOC(=O)c1ccccc1C(=O)OCCC | 0 |
null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29267 | CCOC(=O)c1ccc(I)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29265 | CN(C)c1ccc(CCO)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22072 | CNC(=O)Oc1ccccc1C(C)C | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX22077 | CC(C)c1ccc(NC(=O)N(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22074 | Cc1ccc(C(C)C)cc1O | 0 |
null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX4414 | CC(=O)Nc1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27412 | CCC(=O)C=Cc1ccc(OC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4799 | O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4793 | COc1cc(Cl)c(OC)cc1Cl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX27419 | CC(C)CC=C(C=O)c1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31577 | Sc1ccccc1Cl | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31576 | CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31575 | ClCc1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX24825 | CC(C)(C)c1cccc(O)c1 | 0 |
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