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 | null | 0 | 0 | TOX5804 | C=CCCCCCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX14957 | CCOP(=O)(OCC)OP(=O)(OCC)OCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4311 | O=C([O-])CF | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7959 | CCCCOCC(C)OCC(C)O | 0 |
0 | 1 | 0 | null | null | null | 1 | 1 | null | 0 | 0 | TOX7950 | C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7955 | C=CC(=O)OCCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4031 | Cl/C=C/Cl | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX4030 | Cl/C=C\Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4038 | OCC(Cl)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6446 | CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7122 | COC(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27405 | CCCC(=O)OCCC(C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27155 | N[C@@H](CCC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27152 | CCCC(=O)OC/C=C(\C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24834 | CP(=O)([O-])OCCC[Si](O)(O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24831 | CCCCOC(=O)C(C)OC(=O)CCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24832 | COC(C=C(C)CCC=C(C)C)OC | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24839 | C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31622 | CCOC(=O)C(=O)CCCCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2605 | CC(C)CCON=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2062 | CC(=O)C(C)C | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX28573 | CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd+3] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18725 | CCCCCCCCCCCCCCBr | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX899 | O=[Mo](=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7133 | CCOP(=S)(S)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX7137 | CCCCCCCC/C=C\CCCCCCCC(N)=O | 0 |
0 | 0 | 0 | 0 | null | 0 | null | 0 | null | 1 | null | TOX7134 | CCCCC(CC)COP(=O)(O)OCC(CC)CCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1866 | CCCCOC(=O)CCCCC(=O)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX325 | C[N+](C)(C)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX326 | O=[Cr]O[Cr]=O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX327 | [Cr+3] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7544 | CC=CC(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21256 | OCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | null | TOX27527 | CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6224 | COCCOCCOCCOC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2886 | C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 0 |
null | null | null | null | null | null | null | null | null | null | null | TOX26418 | N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX26411 | CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26412 | C[C@@H](O)[C@H](N)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22254 | CCCCCCCCCCCCCCCC(=O)NCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27093 | CCCCCC#CC(=O)OC | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1277 | C/C=C/C=C/C(=O)O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX2956 | CCN(CC)C(=S)[S-] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9062 | CCC(OCCCOC)OC(C)=O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX7304 | C[Sn](C)(Cl)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7308 | CCCCC(CC)C(=O)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7309 | CCOCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27408 | COC(=O)CC(C)CCC=C(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX664 | OCC(O)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24389 | COC(C)(C)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX662 | OCC(O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9683 | O=S(=O)(O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9688 | [Fe+2] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6432 | CC(C)(C)C(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6436 | CC(C)(CO)[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5220 | CCCCCCCCCCCCS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3101 | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | 0 |
0 | null | 0 | null | null | 0 | null | 0 | null | null | null | TOX12537 | CCCCCCCCCC[N+](C)(C)CCCCCCCCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6880 | CC(=O)OCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX6881 | CCCCCCCCCCCCCCCCCC(=O)OCCO | null |
0 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | TOX6882 | CCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6889 | CCCCCCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9619 | N#C[S-] | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1340 | CC(N)=S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29273 | CCCCCCCCCCCCCCCCI | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX29275 | CCC(C)(C)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29279 | C=CCCC=C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4370 | CC(C)CC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4376 | CCCSC(=O)N(CCC)CCC | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 1 | null | TOX1413 | O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4014 | ClC(Cl)(Br)Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21440 | CCC(C)COC(=O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27134 | CC=CC(=O)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | null | null | null | null | 1 | 1 | TOX27132 | CSCCCN=C=S | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5427 | CC(C)(O)C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5425 | NO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX5424 | [NH3+]O.[NH3+]O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5423 | NCCNCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3734 | CCCC(CCC)C(N)=O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31603 | CCCCCCCCC/C=C\C=C/C=C\C=C/C=C\C(=O)OCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1427 | CCOC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1426 | NC(N)=O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9210 | CCCC[Sn](Cl)(Cl)Cl | 1 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9217 | CCCOCC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24818 | CCCCCCC(CO)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24812 | COC(C)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28513 | CC(C)(S)C(=O)N[C@@H](CS)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24815 | CCCCOC(=O)CCCCCCCC(=O)OCCCC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4442 | C=CCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4447 | C=CCOC(=O)CCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4448 | C=CCSSCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4449 | C=CCNC(N)=S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7113 | CC(C)C(O)C(C)(C)CO | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24760 | Cl[Nd](Cl)Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7388 | CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21270 | CC(=O)OCCC(C)CC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX340 | [Co+2] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21275 | CCCCCCCCCCCC(=O)OCC(O)CO | 0 |
0 | null | null | null | null | 1 | null | 1 | 1 | null | 0 | TOX345 | CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1653 | CCCCC=O | 0 |