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 | 1 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX12675 | CCCSP(=S)(OCC)Oc1ccc(SC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14700 | Cc1cc(Cl)ccc1OCC(=O)[O-] | 0 |
0 | null | 1 | 0 | 1 | 0 | 0 | 0 | null | null | 1 | TOX28598 | O=C(CS)Nc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26108 | CC(=O)NC(=O)c1ccccc1O | 0 |
0 | 1 | 0 | null | null | 0 | null | 0 | 0 | 1 | null | TOX4238 | CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-] | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX350 | COc1ccc(C)cc1N | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31425 | CC(C)NC(=O)c1ccc(C=O)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31426 | COc1cc(CC#N)cc(OC)c1OC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31423 | C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O | 0 |
0 | 1 | null | null | null | 1 | 1 | 1 | 1 | null | 1 | TOX5540 | CC[Hg]Sc1ccccc1C(=O)[O-] | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21656 | O=C(O)c1cc(Br)c(O)c(Br)c1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21654 | CCCCC(CC)COC(=O)c1ccccc1 | 0 |
0 | null | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | TOX21653 | COC(=O)c1c(C)cc(O)c(C)c1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21659 | N#Cc1ccc(C(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | TOX9315 | CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX6167 | Cc1cccc(C#N)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1364 | Cc1ccccc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9649 | NCc1cccc(CN)c1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25626 | O=C(O)CCNC(=O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25488 | Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24685 | CCOc1ccc(OCC)c(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4500 | Nc1cc(S(=O)(=O)O)ccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24534 | CC(=O)Oc1ccc(C(C)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | TOX263 | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX262 | Nc1cc(Cl)cc(C(=O)O)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX265 | O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | 0 |
null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6161 | Cc1ccccc1C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6169 | Cc1ccc(C#N)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24410 | O=S(=O)([O-])c1cc(O)ccc1O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9124 | Cc1cc(C)c(C)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17551 | CN(C)C(=O)Nc1ccccc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 1 | 1 | 1 | 1 | 1 | TOX4499 | Nc1ccc(O)cc1 | null |
0 | 0 | 1 | null | null | 0 | null | 0 | 0 | 1 | null | TOX4498 | Nc1ccccc1O | 1 |
null | null | null | null | null | 0 | null | 0 | 0 | 0 | 0 | TOX4497 | Nc1cccc(O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24948 | COC(=O)c1cc(Cl)ccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX12386 | C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25540 | Cc1cccc(C)c1NC(=O)C(C)N | 0 |
1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14769 | CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7048 | O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1 | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4967 | Nc1cc(Cl)ccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4966 | Nc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7436 | O=[PH](O)c1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26422 | N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26161 | O=C(O)CNC(=O)c1ccccc1I | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26163 | CCNC(=O)NCc1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27567 | CCC(C)C(=O)OCCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5569 | Cc1ccccc1C(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5567 | COC(=O)c1ccccc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27784 | CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5879 | O=C(O)C=Cc1ccc(C=CC(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9665 | CC(CO)Oc1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX22325 | CCCc1ccc(OC)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX14576 | O=C(CBr)c1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4774 | FC(F)(F)c1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4770 | O=C(O)c1cccc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4771 | O=C(O)c1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4772 | O=C(O)c1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4773 | FC(F)(F)c1cccc(Cl)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26041 | CC(=O)Oc1cccc(C)c1 | 0 |
0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX7239 | Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7236 | Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13241 | CC(=O)CCc1ccccc1 | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6308 | Cc1ccc(N)cc1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21075 | CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24553 | Cc1ccccc1S(=O)(=O)[O-] | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25976 | CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX241 | COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX246 | NC(=O)Nc1ccc([As](=O)(O)O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX245 | NC(=O)NNc1ccccc1 | 0 |
0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX21317 | O=C(O)c1cc(I)cc(I)c1I | 1 |
0 | 0 | 0 | null | 1 | 0 | null | 0 | null | 1 | 0 | TOX29124 | O=C(CC(=O)C(F)(F)F)c1ccccc1 | 0 |
0 | 0 | 0 | null | 1 | 0 | null | 0 | 0 | null | 0 | TOX29121 | O=Cc1cc(O)ccc1Br | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22521 | Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27594 | CCCCCCCCc1ccc(S(=O)(=O)[O-])cc1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5991 | O=Nc1ccc(O)cc1 | 0 |
0 | null | 0 | 0 | null | 0 | null | null | null | null | null | TOX26573 | O=[N+]([O-])c1cc(I)c(O)c(I)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20802 | CC(C)CCCCCCc1ccc(OCCOCCO)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7593 | Clc1ccc(C(Cl)(Cl)Cl)cc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7833 | CCc1cccc(C)c1N | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25003 | CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1189 | CNNCc1ccc(C(=O)NC(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24780 | Cc1cc(Cl)c(C)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6088 | Clc1ccc(Cl)c(Cl)c1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6080 | O=C(O)c1ccc(C(=O)O)cc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX5690 | CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25783 | Cc1cccc(C)c1OCC(C)N | 0 |
0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25782 | COc1ccc(OC)c(C(O)C(C)N)c1 | null |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX21336 | [O-]c1cc(Cl)c(Cl)cc1Cl | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24347 | COc1ccc(C(C)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7452 | COc1cc(Cl)ccc1Cl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX26146 | C[C@@H](Cc1ccccc1)N(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26144 | CCCCNCC(O)c1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX21691 | CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5503 | C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13047 | CSc1ccc(C=O)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1405 | Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-] | 0 |
0 | 0 | 1 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | TOX22349 | CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl | null |
0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX20274 | CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7218 | CCc1cccc(CC)c1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7219 | O=C([O-])c1ccccc1 | 0 |
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