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 | TOX1654 | O=C(O)CCCC(=O)O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | TOX5279 | C=C(C#N)C(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20656 | CC(C)C(Br)C(=O)NC(N)=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26051 | OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31545 | CC(C)CCCC(C)NCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7328 | O=S(=O)([O-])CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7329 | C=CCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24489 | CC(=O)C(Cl)C(=O)N(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13649 | COC(=O)CC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24484 | CC(C)CCCCCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24486 | CC(C)NC(=O)NC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | null | 1 | 0 | null | 1 | null | TOX17734 | CCCCCCCCCCCCCCC(Br)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24375 | C=CCOCC(O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7386 | C=CC(=O)OCCCCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24378 | CCCCC(CC)COC(=O)CC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6183 | CCCCN(CCCC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX2743 | O=NN(CCCl)C(=O)NCCCl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6450 | CCO[Si](OCC)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5113 | CC(C)CC(C)N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12516 | CCCCCCCCSCCO | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 1 | null | null | 1 | TOX423 | O=C/C(Cl)=C(/Cl)C(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX428 | O=C(O)C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1980 | CCCCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1982 | CCCCOC(C)=O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1984 | CCCCCCCCCCCCN | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1986 | CCCCOP(=O)(OCCCC)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7916 | CCC(C)(CCC(C)C)C(=O)O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX15206 | C=CCSSCC=C | 0 |
0 | null | null | null | null | null | 1 | null | 1 | 1 | null | TOX15204 | C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21424 | CC(C)CCCC(C)(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21425 | CCC/C=C/C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1901 | CCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27117 | Cl[Yb](Cl)Cl | 0 |
0 | 1 | 0 | null | 0 | null | 1 | 1 | 1 | 0 | 1 | TOX5401 | C=CC(=O)OCCCCCCOC(=O)C=C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8120 | C=CC(C)(C)CC(=O)OC | 0 |
null | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5402 | C=CCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5406 | C=C(C)C(=O)OCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9189 | N=C(N)N.N=C(N)N.O=C(O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9182 | CC(C)CC(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1596 | CCCCCCCCCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14005 | NS(=O)(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11521 | [PbH2+2] | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9230 | CC(C)(C)N(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9231 | CC(CO)CO | 0 |
1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9236 | C=C(C)C(=O)OCCCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9237 | C=C(C)C(=O)OCCC[Si](OC)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9234 | C=CC(C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9235 | C=CCCCCCCCCCCC | 0 |
0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | TOX20461 | OCC(S)CS | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4437 | C=CCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1156 | CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24511 | CCCOC(=O)CCCCC(=O)OCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2171 | CCCCCCCCCCN | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24747 | CCCCNP(N)(N)=S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24740 | CC(C)OC(=O)CCC(=O)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX23919 | OC[C@H](O)[C@H](O)CO | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX367 | N[C@@H](CS)C(=O)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX21217 | CC(C)(O)C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX24810 | CCC(C)CCCC(C)(C)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26988 | NC(CS)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24365 | CC(C)(C)NC(N)=O | 0 |
0 | null | 0 | 1 | null | 0 | null | 0 | 0 | 0 | null | TOX6900 | CCCCCCCCCCCC[N+](C)(C)C | 1 |
0 | null | 0 | null | null | 0 | null | 0 | null | 1 | null | TOX21289 | CCCCCCCCCCCCCC[N+](C)(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24493 | CCO[Si](CCCNC(N)=O)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27581 | CCCCCOC(=O)CCCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27582 | CCCCCCOC(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27585 | CC/C=C\CCOC(=O)C(C)C | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27587 | CC/C=C\CCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24498 | CC[N+](C)(CC)CC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX21981 | O=C(O)CF | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX28670 | ClCCN(CCCl)CCCl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29346 | CCCCCCCCCCCCCC/C(O)=N\C(CO)CCCCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6472 | O=C(Cl)CCl | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2546 | CC(=O)NO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX622 | [Fe+3] | 0 |
0 | null | null | null | null | 0 | null | null | 1 | null | 0 | TOX624 | CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3] | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | TOX12578 | CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX199 | CCBr | 0 |
null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX198 | ClC(Cl)Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX194 | OB(O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3632 | O=C(O)[C@H](O)[C@@H](O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29293 | COCC(O)CO | 0 |
null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7641 | CC(C)OC(=O)CCCCC(=O)OC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7640 | O=C(O)CC(O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7647 | C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21400 | CCCCC(CC)(CO)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27466 | CC(C)OCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27469 | CN(C)CCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5469 | CC(C)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5461 | C=C(C)C(=O)OCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5466 | C=C(C)C(=O)OCCCCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1547 | CC(=O)CCl | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX20112 | CCCCCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20111 | CCCC(=O)OCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20110 | CCOC(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20114 | C=CC(=O)NC(C)(C)C | 0 |
0 | null | 0 | 0 | null | 0 | 0 | 0 | 1 | null | 0 | TOX20449 | [Cu+2] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5096 | COC(=O)CCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1390 | ClCC(Cl)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1393 | OCCOCCOCCO | 0 |