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 | null | TOX13673 | COC(=O)CS | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17708 | O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX17709 | O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13493 | CCOC(=O)C(C)C(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX413 | ClCC(Br)CBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX415 | BrCCBr | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX2247 | C=CC(C)(O)CCC=C(C)CCC=C(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX5218 | CCCCCCCCCCCCOCCO | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX5811 | CCCCCCCC/C=C\CCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5816 | O=C(O)C(=O)O | 0 |
0 | null | null | null | null | 0 | null | null | null | 1 | 1 | TOX22462 | IC(I)=C(I)I | null |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX22465 | O=P([O-])([O-])OP(=O)([O-])[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22468 | CNC(=O)ON=C(CSC)C(C)(C)C | 0 |
null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6894 | CCCCCCCCS | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX6899 | N#CCCSCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29264 | C/C=C(\C)C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4368 | CCOCCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4362 | CC(Cl)C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4366 | CCN(CC)CC | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21472 | C#CC(C)(O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4798 | CC(C)(Cl)[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27416 | C=CC(=C)CCCC(C)(C)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27415 | C=CC(C)(O)CC/C=C(\C)CC | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4797 | CCC(Cl)[N+](=O)[O-] | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31572 | CCCC(CCC)(C(=O)OCC)C(=O)OCC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31570 | C=C(C)C(=O)OCC(O)CO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31579 | N#CSCC(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24827 | CC(=O)OCC(C)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24826 | CC(C)CCCC(C)CC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24823 | C=C(C)C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24828 | C=CCCCCCCCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | null | TOX9203 | CCN(CC)CCCl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28500 | CCS(=O)(=O)C(C)(C)S(=O)(=O)CC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25151 | O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX44 | C=CCO | 0 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX45 | C=CCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX47 | C=CCN=C=S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX48 | C=CCOC(=O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5276 | CCCCNCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7120 | O=S([O-])CO | 0 |
null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5278 | CCSC(=O)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1873 | C=CC(=O)OCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1874 | CCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1877 | OCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1879 | CCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX332 | O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21266 | CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21265 | CCCCCCCCC(CO)CCCCCC | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21261 | C=CCOCC(O)CCl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27537 | CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26831 | O=C([O-])CC(O)C(=O)[O-] | 0 |
0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX26400 | CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28546 | CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C | null |
0 | 0 | 0 | 0 | 0 | null | 1 | 0 | null | 0 | null | TOX22243 | CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O | null |
0 | null | 0 | null | 0 | 0 | null | null | null | null | null | TOX24865 | CCCCCCCCCCCCCCN(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1206 | CC(O)CO | 0 |
null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7338 | C/C(Cl)=C/CCl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7334 | CCO[Si](CCC#N)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7333 | CCO[Si](CCCN)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX654 | CC(=O)OC/C=C(\C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24364 | BrCCCCBr | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24360 | CC(C)CCCC(C)CCO | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24361 | NNC(=O)CCCCC(=O)NN | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24363 | CCCCCCCCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9698 | O=S(=O)([O-])OOS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9692 | O=[N+]([O-])[O-].[K+] | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX5185 | CCCNCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5186 | CCC(O)OC(O)CC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31395 | CCN(CC)CCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6422 | CS(=O)(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6423 | C[Si](C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15013 | Cl[Zn]Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22400 | CCCCCCCCCCCCCCCCOS(=O)(=O)[O-] | 0 |
null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX434 | ClC/C=C/CCl | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX437 | CC(Cl)Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX438 | ClCCCl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1998 | CCCCOC(=O)CCC(=O)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1996 | CCC(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7596 | COCCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4344 | CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7920 | CCCCN(CCCC)CCCCCCN(CCCC)CCCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7924 | CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C | 0 |
null | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | TOX9246 | CCCCCCCC[Si](OCC)(OCC)OCC | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7928 | CCCCC(CC)CO[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX14968 | NC(=S)NC(N)=S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10607 | CCOC(C)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4001 | CC(Cl)(Cl)C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX15214 | C=CC(O)CCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7346 | C[Sn](Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21451 | C=CCS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8842 | O=P([O-])(O)OP(=O)([O-])O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27125 | C=CCCCCCCCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27123 | CCCCCCCCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27129 | COC(=O)C=C(C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27128 | CC(=O)OCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2055 | CC(=O)OC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5438 | NC(=O)NO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9192 | COC(=O)OC | 0 |
null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5758 | CCCCCC[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5751 | O=[N+]([O-])CCO | null |