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 | null | 0 | TOX1904 | CCCCN | 0 |
0 | 1 | null | null | 0 | 0 | null | 0 | 1 | null | null | TOX1907 | N#CCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24320 | CCNCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7764 | CCCCCCCCCC(=O)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX7768 | C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2] | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX24513 | CC(CCO)CCCC(C)(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24515 | C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX206 | CCCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX200 | OCCBr | 1 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 1 | null | TOX21357 | CCCCC/C=C\C=C\C(=O)OCC | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8683 | CC(C)CCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15286 | CC/C=C/CCCCCCCCCCOC(C)=O | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | 0 | 0 | TOX15285 | C/C=C/C/C=C\CCCCCCCCOC(C)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX15288 | C/C=C/C=C/CCCCCCCO | null |
0 | 1 | 0 | null | 0 | 0 | 1 | 1 | null | 0 | null | TOX24779 | C=CC(=O)OCCCCOC(=O)C=C | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29298 | CCCCCCI | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29296 | CCCCCCCCCCCCCCCBr | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 1 | TOX29294 | CCOC(=O)CS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29290 | CCCOC(=O)C(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6689 | CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6457 | CC(C)(C#N)/N=N/C(C)(C)C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7884 | CC/C=C\C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5481 | CC(C)S | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6979 | COP(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26824 | C[Se]CC[C@H](N)C(=O)O | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22117 | CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27192 | CC/C=C\CC/C=C/CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27193 | C=C(C)CCC[C@H](C)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27198 | CCCC(C)C(=O)OCC | 0 |
0 | 0 | null | null | null | 1 | null | 1 | 1 | null | 0 | TOX1333 | CN(C)C(=S)SC(=S)N(C)C | null |
0 | null | 0 | null | null | 0 | null | 1 | 1 | 1 | 0 | TOX1332 | CN(C)C(=S)SSC(=S)N(C)C | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX1331 | OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1330 | OC[P+](CO)(CO)CO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1334 | O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9815 | CCCC(CC)CCCCCCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5308 | C=C(C)C(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5309 | CCOS(C)(=O)=O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24632 | COP(=O)(O)OP(=O)(O)OC | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | TOX5304 | CCCCC(CC)COCCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5303 | CCCCC(CC)COCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6769 | C[Si](C)(C)O[Si](C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6765 | C=C(C)CC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6766 | CC(C)=CC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29339 | CCC(C=O)CC | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX4942 | OCC(Br)=C(Br)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4941 | BrC/C=C/CBr | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | TOX4940 | N#CC(Br)Br | 1 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX15542 | CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7418 | C=C(C#N)CCC#N | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7412 | CCCCOCCOCCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7413 | O=S(=O)([O-])CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX8028 | C=CCOCC(O)CS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5542 | C=C(C)C(=O)O | 0 |
0 | null | 0 | null | 0 | 1 | 0 | 0 | 1 | 1 | 1 | TOX18939 | NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9317 | C=CC(C)CCCC(C)(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5152 | COC(=O)CCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5150 | COP(=O)(O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5156 | CNC(=O)NC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX21909 | Cl[Dy](Cl)Cl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX910 | CS(=O)(=O)OCCCCOS(C)(=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2096 | CCCSSCCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX25950 | CC(C)C[C@H](CN)CC(=O)O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3414 | NCCC(O)(P(=O)(O)O)P(=O)(O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24680 | NCCCN(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1672 | N#CC(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1671 | NC(=O)C(Cl)(Cl)Cl | 1 |
0 | 0 | 0 | null | null | null | null | 0 | 0 | 1 | 0 | TOX1679 | CC(=O)C(Cl)(Cl)Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1928 | CCOCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1929 | CCCCCCBr | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1922 | CCNCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13264 | FB(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2007 | CCCCOCCCC | 0 |
null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5053 | CCCCC(CC)CNCC(CC)CCCC | 0 |
0 | null | null | null | null | null | null | null | null | 1 | null | TOX27880 | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1029 | CN(C)N=O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1028 | CCN(CC)N=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX269 | CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX261 | OC(O)C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29100 | CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21487 | CCC(C)(CCCC(C)C)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21484 | CC/C=C\CCOC(C)=O | 0 |
0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26593 | CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX12813 | CCC(O)C(C)(C)C | 0 |
null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX12811 | CCC(C)(C)C(=O)O | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX1319 | ClC(Cl)=C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1318 | ClC(Cl)C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1317 | ClCC(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4143 | O=C=NCCCCCCN=C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9127 | CCOC(=O)C(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24945 | OCCSCSCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7044 | CC(=O)[O-].[Na+] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7043 | CC(=O)[O-].[K+] | 0 |
0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX7041 | CC(C)CC(C)(O)C#CC(C)(O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX4961 | CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4965 | O=C(Cl)C(Cl)Cl | 0 |
0 | null | null | null | null | null | null | null | null | null | null | TOX27112 | CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27110 | CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7432 | CN(C)CCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7433 | CO[Si](CCCNCCN)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27115 | CC(C)=CCCC(C)=CC(=O)O | 0 |