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 | TOX24822 | CC(CCO)CCc1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31611 | Fc1cc(Br)ccc1CBr | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31615 | COc1ccc(/C(C)=C/C(=O)O)c(OC)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31618 | CCOC(=O)C(O)c1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31619 | CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX5770 | Nc1ccc([N+](=O)[O-])c(N)c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1458 | O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25157 | N=C(N)NC(=O)Cc1c(Cl)cccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1871 | Oc1ccc(Cl)cc1 | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1365 | Cc1ccc(N)cc1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15156 | CCC(=O)OCCc1ccccc1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX336 | CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21263 | Cc1c(Cl)cccc1[N+](=O)[O-] | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX963 | Nc1cc([N+](=O)[O-])ccc1C(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX612 | CCC(C(=O)NC(N)=O)c1ccccc1 | 0 |
1 | 1 | 0 | null | 0 | 0 | 1 | 0 | 0 | null | 0 | TOX27312 | N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26404 | O=C(/C=C/c1ccccc1)NCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28547 | O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22242 | CCc1ccccc1N | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX1201 | CCCOC(=O)c1cc(O)c(O)c(O)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4589 | FC(F)(F)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX650 | O=C(O)c1cc(O)c(O)c(O)c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX652 | Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24495 | CC(=O)CCc1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27945 | O=C(O)c1ccccc1O.OCCN(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX2510 | Cc1cc(Cl)ccc1O | 0 |
0 | 0 | null | 0 | 1 | null | 0 | null | 0 | 0 | 0 | TOX3170 | CC(C)COC(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6527 | Cc1cc(S(=O)(=O)O)c(N)cc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6526 | Cc1ccc(N)c(S(=O)(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX6525 | CC(C)(C)c1ccccc1O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX6529 | Cc1ccc(C(C)(C)C)c(O)c1 | 0 |
0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX6528 | Cc1cc(N)c(S(=O)(=O)O)cc1Cl | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25368 | CCCCOc1ccc(CC(=O)NO)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX430 | Clc1ccccc1Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX431 | Clc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX439 | Oc1ccc(Cl)cc1Cl | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX1995 | CCN(CC)C(=O)c1cccc(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4346 | Brc1ccc(Br)c(Br)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null | TOX7923 | CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1 | 1 |
0 | null | 0 | null | 1 | 1 | null | 0 | null | 1 | null | TOX7925 | CC(C)(C)CC(C)(C)c1ccccc1O | 0 |
0 | 0 | 0 | null | 1 | 1 | 1 | null | null | 1 | null | TOX7926 | CCCCCCCCCCCCc1ccccc1O | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4000 | COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX21452 | CCCC(C)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27439 | CC(C)CCOCc1ccccc1 | 0 |
0 | null | 0 | null | null | 0 | null | null | 0 | 1 | 1 | TOX2053 | Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2050 | Cc1ccccc1C#N | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31558 | Cc1c(N)cccc1C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27120 | CC(=O)c1c(C)cc(C(C)(C)C)cc1C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31556 | N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8114 | CCN(CC#N)c1cccc(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9194 | CCc1ccc(C)cc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5759 | O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1436 | C=Cc1cccc(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1402 | Cc1ccc(C)c(C)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21877 | CC(=O)OC(C)(C)Cc1ccccc1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX4163 | CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2164 | C=CCc1ccccc1O | 0 |
1 | null | 1 | 0 | null | 0 | null | null | 0 | null | 1 | TOX2162 | N#Cc1cc(Br)c(O)c(Br)c1 | null |
0 | null | 0 | 1 | null | null | null | null | 0 | null | 1 | TOX2161 | N#Cc1cc(I)c(O)c(I)c1 | null |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | TOX24773 | C=C(C)C(=O)OCCOc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24770 | COc1ccc(COC(C)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24777 | CC(C)(O)C(=O)c1ccc(OCCO)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1851 | CC(C)(O)CCc1ccccc1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1856 | CCCCc1ccc(N)cc1 | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX1857 | CCCCCCCCCc1ccc(O)cc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1854 | CN(C)Cc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6157 | Cc1c(N=C=O)cccc1N=C=O | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX352 | O=NN([O-])c1ccccc1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX17756 | CC(CO)c1ccccc1 | 0 |
0 | 0 | null | 0 | null | null | 0 | 0 | 0 | 1 | 0 | TOX26421 | O=S(=O)(O)c1ccc(O)cc1 | 0 |
1 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX26425 | NC(=O)NS(=O)(=O)c1ccc(N)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26424 | CCN(CC)CCNC(=O)COc1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | null | 1 | null | TOX9055 | CC(C)CCCCCCc1ccc(O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24357 | COc1ccc(CO)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21199 | CN(C)Cc1ccccc1O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28643 | CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6195 | Clc1cc(Cl)cc(Cl)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6193 | Clc1cccc(Cl)c1Cl | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 1 | 1 | 1 | 1 | TOX6190 | O=C(CCl)c1ccc(Cl)cc1Cl | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX2100 | CCCc1ccc(O)cc1 | 0 |
0 | 0 | 1 | null | 1 | 0 | null | 1 | 0 | null | null | TOX2288 | CCCCCCOc1ccc(N)cc1 | 0 |
0 | 0 | 0 | null | 0 | 1 | null | 0 | 1 | 0 | 1 | TOX5257 | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 1 |
1 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX6089 | Clc1cc(Cl)c(Cl)c(Cl)c1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6500 | CC(C=O)Cc1ccc(C(C)(C)C)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2641 | NCC(CC(=O)O)c1ccc(Cl)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX3899 | CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3157 | CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3622 | Nc1ccc(S(N)(=O)=O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | TOX3159 | CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O | null |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3158 | C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4747 | O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21431 | CC(C)Oc1ccccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27109 | COC(OC)C(C)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX27105 | COc1cc(C)ccc1O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5733 | NC(=O)c1ccccc1[N+](=O)[O-] | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5732 | NC(=O)c1cccc([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5737 | O=C(O)c1cccc([N+](=O)[O-])c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5738 | O=C(O)c1ccccc1[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4462 | Nc1cccc(S(=O)(=O)O)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26850 | CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1 | 0 |
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