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 | TOX6926 | CCCCCCCCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6924 | CCCCCCCCCCCCCCCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX6922 | OCCOCCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6921 | CCCCCCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9159 | CC(C)CC(C)CC(O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9150 | CCC(N)(CO)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14070 | O=C(Cl)C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22149 | COC(=O)CC(=O)C(C)(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | 0 | TOX22145 | COC(=O)C(Br)CBr | null |
1 | 1 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX20438 | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1382 | ClC=C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1380 | ClCC(Cl)Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1381 | CC(Cl)(Cl)Cl | 0 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1384 | FC(Cl)(Cl)Cl | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1389 | COP(=O)(OC)C(O)C(Cl)(Cl)Cl | 1 |
null | null | null | null | null | null | null | null | null | null | null | TOX25649 | C[C@@H](N)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2128 | C=C(C)C(=O)OCCO | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2123 | C=CC(=O)OCCO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2124 | C#CC(O)CCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3833 | C[Si](C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24734 | CN(C)CCOCCN(C)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18800 | CCCCOC(=O)CCC(C)=O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28123 | ClCC=CCCl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX390 | CC(=O)NNC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX606 | CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6718 | CCOC(=O)CC#N | 0 |
null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6714 | CCCC(C)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6715 | CCOC(=O)CCl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6716 | COC(=O)CC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6713 | C=C(C)C(=O)OCCN(CC)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26607 | O=S(=O)([O-])CC(S)CS | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24856 | CCOC(=O)NCCC[Si](OCC)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX24857 | CCO[Si](CC(C)C)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX4652 | O=[N+]([O-])C(Br)(CO)CO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4657 | OCCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21604 | CCCCCOC(=O)CCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21954 | CCCCCC(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21955 | CCN(CCO)CCO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21957 | CCOC(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21959 | CCOC(=O)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27236 | C=C[C@@H](C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24660 | SCCSCCS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28607 | CCCCNC(C)(C)[PH](=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1599 | CCCCCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1598 | O=C(O)CCCCCC(=O)O | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX9362 | CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9369 | C=COC(=O)C(C)(CC)CCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24662 | CCCCCCCCSCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX28956 | O=S(O)CO[Na] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24986 | C=COCCOCCOCCOC=C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1621 | CCC(C)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1620 | CC(C)CC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1629 | CC(=O)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5295 | CCCC=C(C=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5297 | C=CC(=O)OCC(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5291 | CCCCC(C=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5292 | CCCC(O)C(CC)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5293 | CCCCC(CC)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25385 | CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7280 | CCCCCCCCCCCCCCCCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX494 | COP(C)(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7288 | C/C=C(C)/C=C/C=C(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX499 | CC(=O)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21698 | CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1979 | CC(=O)CC(C)=O | 0 |
0 | null | null | 1 | null | 1 | null | 1 | 1 | 1 | 1 | TOX1464 | CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2] | null |
0 | 0 | 0 | 0 | null | 1 | 1 | 1 | 1 | 1 | 1 | TOX1462 | CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7759 | CC(C)C(C)(N)C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX236 | CC(O)C(=O)[O-].CC(O)C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX235 | [Ca+2].[Cl-].[Cl-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7636 | CCC(C)OC(C)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7639 | CCCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9254 | CC(CC(=O)O)CC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21388 | C=C(C)C(=O)OCCOC(=O)CC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29150 | CCOC(=O)C(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7580 | CCCCCCCCCCCCCCCCCl | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX29157 | CCCCCCCCCI | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29158 | CCCCCCCCCCCCI | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9251 | COC(=O)/C=C\C(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5453 | CC(=O)OCCC(C)C | 0 |
0 | null | 0 | null | null | null | null | null | null | null | null | TOX6902 | CCCCCCCCCCCCCCCCCC[N+](C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6905 | CCOCCOCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6904 | CCCCOCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6906 | CCCCCCCCCCCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6908 | CCCCCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9170 | CC(=O)C=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26815 | CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26816 | CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25850 | C[N+](C)(C)CC(O)CC(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10197 | CC(C)Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18795 | C[SiH](O[Si](C)(C)C)O[Si](C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9283 | [SbH6+3] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1109 | O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1104 | ClC(Cl)C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17649 | CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24241 | CCCCC(C)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5337 | NC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3271 | CC(=O)OC(C)C[N+](C)(C)C | 0 |
0 | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | 0 | TOX12683 | COC(=O)/C=C(\C)OP(=O)(OC)OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17582 | CCS(=O)(=O)CCSP(=O)(OC)OC | 1 |