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 | TOX20800 | CC(O)(P(=O)(O)O)P(=O)(O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5110 | CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22514 | OC[C@H](O)[C@@H](O)[C@H](O)CO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX22517 | CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6612 | CC(C)COC(=O)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6615 | C=C(C)C(=O)OCCOC(=O)C(=C)C | 0 |
0 | 0 | 0 | null | 0 | null | null | null | 0 | null | null | TOX26529 | CCCCCCCCCCOCC(O)CN | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1883 | C#CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1885 | CC(O)CC(C)(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1886 | CC(C)(C)CC(C)(C)N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1889 | CC(=O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1888 | CCCC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX22187 | CCCCNC(=S)NCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22188 | CCCCNC(=O)NCCCC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX7875 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27698 | CC/C=C\CCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10138 | CC(=O)CCC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21464 | N#CCCNCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX19719 | O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2] | 0 |
0 | null | 0 | null | null | null | null | 0 | null | null | null | TOX24913 | CCCCCCCCCCCC(=O)NCCCN(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24911 | CC(C)CCCCCOC(=O)CCS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | TOX24919 | CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9739 | F[B-](F)(F)F.[H+] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27158 | CCCCCC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14836 | [I-].[K+] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5391 | C/C=C/C=C/C=O | 1 |
0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | TOX5395 | C[Si](C)(C)N[Si](C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4783 | C=CC(=O)OCCCl | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX28632 | O=C(O)/C=C(\CC(=O)O)C(=O)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX28630 | O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28635 | CCCCC(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7019 | CCCCCCCCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7014 | CCCCCCC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22494 | CCC[Si](OC)(OC)OC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX3702 | NCCNCCNCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4931 | CCCCCNCCCCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4284 | COCC(C)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25914 | NCC(=O)CCC(=O)O | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX173 | ClCOCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX179 | CC(O)CNCC(C)O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | TOX21803 | [Cu]I | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21530 | CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6867 | O=C(O)CCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6864 | CCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6863 | CC(O)COCC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22379 | CO[Si](C)(C)OC | 0 |
0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | TOX1553 | CCCCCCCCCC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1557 | BrCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1554 | CCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27484 | O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2] | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27487 | CCCCCCCCCOS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7244 | CCC(Cl)CCl | 0 |
0 | null | 0 | 0 | 1 | 1 | 1 | 1 | null | 0 | null | TOX24615 | C=CC(=O)OCCOC(=O)C=C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX24616 | CCCC[P+](CCCC)(CCCC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24619 | CCCCCCCCNC | 0 |
null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX761 | C=CC(=C)C | 0 |
0 | null | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX762 | CC(C)O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17072 | CCCC(CCC)C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27875 | CC(C)C[P+](C)(CC(C)C)CC(C)C | 0 |
0 | null | null | 1 | null | null | null | null | null | 1 | null | TOX27876 | CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6261 | O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5079 | CC(C)CNCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX545 | NC(=S)NNC(N)=S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX546 | NC(=S)C(N)=S | null |
0 | 0 | 0 | null | 0 | null | 1 | 1 | 1 | null | 1 | TOX813 | C[Hg]Cl | null |
0 | 1 | 1 | null | null | 1 | 1 | null | 1 | null | 1 | TOX811 | [Hg+2] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX548 | CCCCCCCCCCCCNC(=N)N | null |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | null | 0 | TOX29082 | CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14816 | CNC(=O)/C=C(\C)OP(=O)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27670 | CC=CC(=O)CC | 0 |
0 | null | 0 | null | 0 | 0 | null | 0 | 0 | null | 1 | TOX5948 | O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9710 | O=P(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1761 | CC(N)CN | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1762 | CCC(C)O | 0 |
0 | null | null | null | null | null | null | null | null | null | null | TOX25881 | CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1764 | CC(O)CN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20540 | COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24935 | CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24931 | C=C(C)C(=O)OCCNC(C)(C)C | 0 |
0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | null | TOX25084 | O=C(O)[C@@H](S)[C@H](S)C(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | TOX24728 | O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7032 | CC(C)(N)CO | 0 |
0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | TOX7036 | CC(C)(CO)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7034 | O=[N+]([O-])C(CO)(CO)CO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7039 | OCC(CO)(CO)COCC(CO)(CO)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3722 | O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3723 | NC(CO)(CO)CO | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24428 | CO[Si](CCCS)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24423 | C[N+](C)=CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24425 | COC(=O)CCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29361 | O=[Zr](Cl)Cl | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3270 | CN(C)C(=N)NC(=N)N | 0 |
0 | null | null | null | null | 0 | null | null | null | 1 | 1 | TOX419 | CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21550 | CC(C)=CCC[C@H](C)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6802 | CC(C)CC(O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24916 | C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX11497 | CC(C)OS(C)(=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX11492 | C=C(C)OC(C)=O | 0 |
0 | null | 0 | null | 0 | 0 | 1 | null | null | null | 0 | TOX24910 | CC(O)C#CC(C)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4097 | CCCCOCCO | 0 |