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 | TOX1392 | OCCN(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14490 | N#CN | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX2159 | C=CCCCCCCC=C | 0 |
0 | null | null | 0 | null | 0 | 1 | 0 | 1 | 1 | null | TOX2153 | CCCC[Sn](CCCC)(CCCC)CCCC | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13566 | Cl[In](Cl)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24724 | O=CO[AlH3](OC=O)OC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24725 | CCCCOC(=O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX17672 | CCCC(=O)[O-] | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24721 | CN(C)C(C)(C)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24723 | CC(=O)O[AlH3](O)O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX3825 | [As]#[In] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22406 | COS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18831 | COCCOC(=O)CC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1767 | COC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24603 | N#CCCN(CCO)CCO | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX21234 | N#CCCCC(C#N)CCC#N | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12878 | CC(O)CC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26614 | FCOC(C(F)(F)F)C(F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26613 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX26820 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX28904 | CC(=O)OCC[N+](C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX24938 | C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4621 | COCCOCCOC | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 1 | 1 | TOX8038 | CCCCNC(=O)OCC#CI | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4628 | NC(=O)NNC(N)=O | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4629 | COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)\C=C/C(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20614 | CC(=O)C(=O)[O-] | 0 |
0 | null | 0 | null | null | null | 0 | 0 | null | 1 | 0 | TOX20611 | COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28472 | O=S(=O)([O-])[O-].[Li+].[Li+] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28474 | CCCCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1615 | CS(=O)(=O)Cl | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25648 | NC/C=C/C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5286 | COCCOC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5285 | CCOCCOCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13179 | O=C(O)CCC(=O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX603 | S=C([S-])NCCNC(=S)[S-] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX977 | C[N+](=O)[O-] | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX976 | C[N+]([O-])(CCCl)CCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX605 | CCCCC(CC)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9059 | FC(F)(F)C(F)(F)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 | 0 |
0 | null | null | null | null | null | 1 | null | 1 | 1 | null | TOX24796 | C=CC(=O)O[Sn](CCCC)(CCCC)CCCC | 1 |
null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5046 | CCCCOCCOCCOCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1949 | C#CC(C)(C)O | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1946 | CCCCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1947 | CCCCCCCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1940 | CCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1941 | CCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1943 | CCCCCCCCCC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7728 | CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4394 | CC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4395 | CC(=O)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4399 | CC(=O)C(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7624 | O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21396 | CCC(C)S | 0 |
0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5440 | NCCCNCCCN | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6935 | CCCCCCCCCCCCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6932 | C=CCCCCCCCCCCCCCCCC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX6933 | CCCCCCCC/C=C\CCCCCCCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9149 | CCCCCCCCCCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9145 | COC(=O)CC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9143 | CCCC(C)C | 0 |
0 | null | null | 1 | null | null | null | null | null | 1 | null | TOX14042 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26869 | CNC(C)CCC=C(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1378 | O=C(O)C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1377 | FC(F)(Cl)C(F)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1375 | CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1374 | BrC(Br)Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2138 | CC/C=C/CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2137 | CC/C=C\CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3846 | COP(=O)(NC(C)=O)SC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24252 | CC(C)CCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX18818 | COC(C)(C)CCCC(C)CC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | TOX13896 | ClP(Cl)(Cl)(Cl)Cl | 0 |
0 | null | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13326 | CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18810 | C=C[Si](C)(C)O[Si](C)(C)C=C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3261 | CCCC(C)(COC(N)=O)COC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25079 | O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ba+2] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25078 | O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6729 | CCCC(=O)OC(=O)CCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6728 | CC(C)=CCC/C(C)=C\CO | 0 |
0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX6725 | CCCCCCC(O)CCCCCCCCCCC(=O)O | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | null | TOX6724 | CCCCOC(=O)/C=C\C(=O)OCCCC | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX6727 | CC(C)=CCC/C(C)=C/CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6726 | CC(C)=CCCC(C)CCO | 0 |
0 | 0 | 0 | null | null | 0 | null | null | null | 1 | 0 | TOX15491 | CCCCCCCC[N+](C)(C)CCCCCCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29378 | CCCCON=O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27124 | CCCCCCCOC(C)=O | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX4641 | OCC(CBr)(CBr)CBr | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4642 | O=C(O)C(Cl)Br | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4644 | O=C(O)C(Cl)(Cl)Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29095 | NC(CCC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX29096 | OCCCCCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21610 | O=C[C@@H](O)[C@H](O)[C@H](O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1584 | CC(C)=CC(=O)C=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1585 | CC(C)(CCC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1586 | CC(=O)CCC=C(C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1581 | CC(C)(CC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1583 | CC(=O)C(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9608 | C=COCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9607 | C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C | 0 |