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 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | TOX24527 | O=C(CS)OCCOC(=O)CS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24522 | CCN(CC)C(=O)N(CC)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX279 | C=C(C)CCl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29111 | CCCCCCCCCCl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | TOX5492 | CCCCCCCCCCCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX5491 | CCCCCCCCCCCC(=O)N(CCO)CCO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6946 | C=CC(C)(CCC=C(C)C)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6943 | OCC(CO)(CO)CO | 0 |
null | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX14091 | CCCCC(=O)Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX29807 | CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26360 | CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O | 0 |
0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | TOX27187 | CCC(=O)OCCC(C)CCC=C(C)C | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | TOX27183 | CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27182 | CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27189 | CCCCCCCCCCOC(C)=O | 0 |
0 | 1 | 1 | null | null | 0 | 1 | 1 | 1 | 1 | 0 | TOX1322 | CCN(CC)C(=S)SSC(=S)N(CC)CC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1499 | CCC(C)Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1496 | N#CCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1495 | O=C(O)CBr | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13511 | O=S(=O)(O)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13519 | O=C(Cl)/C=C/C(=O)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24202 | CCCCCCCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24200 | O=C(O)CCSCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2676 | CC(C[N+](C)(C)C)OC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5371 | FC(F)(F)C(Cl)Br | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX3239 | CCC(C)C(C)(COC(N)=O)COC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3235 | OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6773 | CC(O)CCO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6775 | O=C(O)CCS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4222 | N=C(N)N[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4955 | CC(C)(C)OOC(C)(C)C | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4952 | CCCCNCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4953 | CCCCN(CCO)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24667 | CC(C)(C)NCCNC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX28562 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7427 | CN(C)CCOCCO | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27578 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27579 | CC/C=C\CCOC(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX493 | CO[PH](=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27574 | C=CC(C)(CCC=C(C)C)OC(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8010 | CCOC(=O)CC([O-])C(=O)OCC | 0 |
0 | 1 | 0 | null | null | 1 | 1 | 1 | null | null | null | TOX8015 | C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5577 | C/C=C(/C)C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8016 | C=CC(=O)OCC[N+](C)(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9302 | CCCCCC(CO)CCC | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX6173 | CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6174 | C=CCN(CC=C)CC=C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5141 | O=C(NCO)NCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX10060 | CC(C)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25942 | CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7228 | C=CCCC#N | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX7227 | C=CC/C=C/C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7223 | CCCCOC(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3936 | CCSC(=O)N(CC(C)C)CC(C)C | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1689 | CCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1688 | CCCCCCCCCCC=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1684 | CCCCCCCCCCCCC(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1683 | O=C(O)CCCCCCCCCCCC(=O)O | 0 |
0 | 1 | null | null | 1 | 1 | 1 | 0 | null | null | 1 | TOX1680 | O=C(CCl)C(Cl)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7364 | CCCCCCCC(=O)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13701 | CN(C)CCCCCCN(C)C | 0 |
0 | null | null | null | null | 1 | null | 1 | 1 | null | null | TOX24549 | N#C[Au-]C#N | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX250 | ClC(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX252 | CCC(Br)(CC)C(=O)NC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21321 | CC(O)C(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29136 | CCCCCCCCCCCCCCCCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21490 | C/C=C(\C)C(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6564 | CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5963 | CCCSC(=O)Cl | 0 |
null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5967 | CC(O)COC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26560 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26566 | C=CCCCCCCCCC(=O)OC | null |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3192 | CC(O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27681 | CCC(=O)C(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1307 | ClC=CCCl | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1304 | NCCS(=O)(=O)O | 1 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX7635 | CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX681 | CCCCCCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21861 | CCOP(O)OCC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24958 | C[Si](C)(C)O[Si](O)(O)O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24951 | C=C(C)C(=O)OCCOP(=O)(O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6091 | FC(Cl)(Cl)C(F)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9848 | CCC(CC)C(C)CCOC(C)=O | null |
0 | 0 | 0 | null | 0 | 0 | 1 | 1 | 0 | 0 | 1 | TOX5355 | O=CCCCC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21126 | N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX12624 | C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C | 0 |
0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | TOX12627 | COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX16288 | CCCCCCCCCCC(CO)CCCCCCCC | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | 0 | 0 | TOX7050 | CN(C)C(=S)[S-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7443 | C=CC(=O)NCOCCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX7449 | CCCCCCCCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29309 | ClCCCCBr | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29308 | CCCCCCCCCCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29307 | CCCCCCCCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27552 | CCCCCCOC(=O)CCCCC | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX27553 | O=C(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)C(F)(F)C(F)(F)F | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27556 | CC=C(C)C(=O)OCCC(C)CCC=C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27558 | C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27559 | CCCCCCOC(=O)CCC | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX22089 | CCCCCCCCCCCCSC#N | 0 |