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 | TOX6739 | O=C(Cl)OCCOCCOC(=O)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4263 | O=P(O)(O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9600 | C=C(C)C(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27535 | CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC | 0 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4676 | C=CC(=O)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4670 | O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24973 | CCCCC(CC)C(=O)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24975 | CC(O)CN(CCCN(C)C)CCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24974 | CN(C)CCCNCCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9617 | O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6130 | CCC[N+](CCC)(CCC)CCC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2738 | NC(CSCC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX2730 | C[N+](C)(C)CCOC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1648 | CC(=O)CCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1643 | CCCCCCCC=O | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX1642 | CCCCCCCCCCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1641 | CCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX1640 | O=C(O)CCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1647 | CCCC(=O)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1646 | O=C(O)CC(=O)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1645 | CCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX927 | CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX928 | [Ni+2] | 0 |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX28629 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC | null |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28623 | CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1917 | CCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX1916 | CCCCCC(C)=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1915 | CCOC(=O)CCCCCCCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1914 | CC(=O)CCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7774 | O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX7770 | C=CC(=O)NC(C)(C)CS(=O)(=O)O | 0 |
0 | null | null | null | null | 1 | null | 1 | null | 1 | null | TOX7773 | C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7772 | CC(CN)CCCN | 0 |
0 | null | 0 | null | 0 | null | null | 1 | 1 | 0 | null | TOX24504 | O=[N+]([O-])O[Cd]O[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX210 | CCCCN(CCCCO)N=O | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | TOX213 | CCCCN(N=O)C(=N)N[N+](=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7615 | CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29286 | CCOC(=O)C(Cl)C(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29282 | COC(=O)C(C)=O | 0 |
0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6691 | CC(=O)OCC(COC(C)=O)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6694 | CCCCC(CC)COC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6697 | CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26348 | N[C@@H](COP(=O)(O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11591 | COCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26345 | NC(=O)CC[C@@H](N)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26347 | CC(C)C[C@@H](N)C(=O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX1346 | NNC(N)=S | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24881 | COC(=O)NCCC[Si](OC)(OC)OC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24880 | CCCOCCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24883 | CCCCS(=O)(=O)Cl | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24882 | C=C(C)C(=O)OCCOCCOC(=O)C(=C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX24888 | CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2] | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1348 | NC(N)=S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9110 | CCC(C)(O)CCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7188 | CC(=O)OC(C)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7186 | CCOC(=O)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3875 | NS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX307 | COCCl | 0 |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX303 | C[N+](C)(C)CCCl | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17511 | CCOP(=S)(OCC)SCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5318 | C=CC(=O)CC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX21056 | N=C(N)NCCC[C@H](N)C(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29341 | CC[Ge](Cl)(CC)CC | 0 |
0 | 1 | 0 | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | TOX4209 | COP(=O)(OC)OC(Br)C(Cl)(Cl)Br | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX584 | CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27614 | CC(C)=CCC/C(C)=C/COC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX24598 | CC(C)(CO)C(O)C(=O)NCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7407 | CCOP(=O)(Cl)Cl | 0 |
0 | null | 0 | null | null | null | 1 | 0 | null | 1 | null | TOX7403 | CCCC[Sn](Cl)(CCCC)CCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7400 | COC(C)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11294 | CCOCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27517 | CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27511 | CCCCCCCCCCCCCCCC(=O)OCC | 0 |
1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27519 | CCCCCCOC(=O)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5557 | COC(C)(C)CC(C)=O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX27778 | NCCCC(O)(P(=O)([O-])O)P(=O)(O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9329 | COC(C)COC(C)COC(C)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5122 | COC(=O)CCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21918 | OCCOCC#CCOCCO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21914 | NCCOCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21916 | CCCCOC(=O)C(=O)OCCCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX21917 | OCCN(CCO)CCN(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1597 | CCCCCCC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1590 | CCCCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX901 | O=C(O)CCl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24698 | CCC(C)SSC(C)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24697 | C#CC(O)C(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1665 | CCCCCCCCCCCCCC=O | 0 |
0 | null | 0 | null | null | 1 | 1 | 1 | 1 | null | null | TOX1667 | O=CC(Br)(Br)Br | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1666 | CCCCCCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1668 | O=C(O)C(Br)(Br)Br | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1937 | CCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1936 | N#CCCCCC#N | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1931 | CCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX1930 | CCCCCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1932 | OCCNCCO | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7798 | C=C(C)CNCC | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7797 | CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7792 | CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13276 | CCCOCC(C)OCC(C)O | null |