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 | TOX5580 | C=CCOC(=O)COCCC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21672 | CCOC(=S)SSC(=S)OCC | 0 |
0 | null | 0 | null | 0 | null | null | null | null | null | null | TOX15589 | CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26720 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22038 | CCCCCCCOC(=O)CCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4328 | CCOP(=S)(OCC)OP(=S)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7982 | CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7983 | CCC(O)OCCCOC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5 | CC(N)=O | 0 |
0 | null | null | 1 | null | null | null | 0 | null | 1 | null | TOX2 | CC=O | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX20765 | COC(=O)/C=C\C(=O)OC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9 | CC#N | 0 |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX28898 | N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24863 | CCOC(=O)CC(C(C)=O)C(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24867 | C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9240 | C=C[Si](OC)(OC)OC | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX6219 | CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO | null |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9249 | CN(C)CCN(C)CCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2058 | CCCCSCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX597 | OCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX593 | CCN(N=O)C(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7169 | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX843 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX845 | COS(C)(=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX844 | C=C(C)C(=O)OC | 0 |
0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 1 | TOX846 | CN(N=O)C(=N)N[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1837 | CCN(CC)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9668 | O=[N+]([O-])[O-].[NH4+] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6141 | O=C(O)CS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7577 | CC(CO)(CO)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7579 | OCCOCCOCCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25779 | NCCS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2918 | O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22209 | CCCCCCCCN(C)CCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24985 | C=COCCOCCOC=C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24980 | CN(C)CCCNCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24983 | C=CC(=O)OCCOCCOCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7370 | CO[Si](C)(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX694 | CN(C)P(=O)(N(C)C)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX696 | CCCCCC(N)=O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7086 | CCCCCCC(O)CCCCCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7085 | CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 1 | null | 0 | TOX7084 | CC(C)OC(=S)[S-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2267 | CNC(=O)ON=C(C)SC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24450 | CCCOC(OCCC)OCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24451 | COC(=O)CCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21137 | CC[N+](CC)(CC)CC | 0 |
0 | 1 | 0 | null | 0 | 0 | 1 | 1 | null | null | null | TOX24454 | CCOC(=O)CC(=O)CCl | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24455 | C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX479 | CNC(=O)CSP(=S)(OC)OC | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | 1 | TOX5830 | BrC(Br)C(Br)(Br)Br | null |
0 | null | 0 | null | null | 0 | null | 0 | null | null | 0 | TOX6563 | CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX587 | CCOC(=O)CBr | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22059 | CCCC(=O)OCCC(C)C | 0 |
0 | 0 | null | null | null | 0 | null | null | 0 | 1 | 1 | TOX4300 | O=[Se](O)O | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4303 | NC(N)=[Se] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7966 | O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 |
0 | 0 | 0 | null | 0 | 0 | 1 | 0 | null | 0 | 0 | TOX7963 | CC(C)CCCCCCCCCCCCCCC(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4045 | CCOS(=O)(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27162 | C=CC(=O)CCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27160 | C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27167 | CNC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24840 | C=C(C)CS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX24845 | CCCCOC(=O)CCS | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX24844 | CCCCCCCCOCCCN | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24847 | CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24848 | C=CC(=O)NCOCC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5796 | CCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1472 | CCOC(=O)N(C)N=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9263 | CNCCS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX9267 | CCO[Si](CCCCl)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX2070 | CCCCCCCCCCCC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX18732 | CCOC(=O)CCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7148 | FC(F)(F)C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7149 | N#CCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX7146 | CCSCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX868 | ClCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1816 | C=CCOC(=O)C(=C)C | 0 |
null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1817 | OCC(Br)CBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX15106 | NCCCC(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1818 | CCC(C)C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4822 | C[Si](C)(C)Cl | 1 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | TOX4824 | CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX315 | O=[N+]([O-])C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | TOX7556 | CCC(=O)[O-].CCC(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7550 | O=C([O-])CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21246 | OCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21790 | CC(C)=CCCC(C)CC=O | 0 |
1 | 1 | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX6796 | COCC(C)OC(C)=O | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24862 | O=C(O)CCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22266 | CCCCCSCCCCC | 0 |
0 | null | null | null | null | 1 | 1 | 1 | null | null | null | TOX22264 | C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27089 | CC(S)C(C)S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27086 | CCCCCC/C=C/C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27083 | CCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27630 | CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO | 1 |
0 | null | 0 | 0 | null | 0 | 0 | null | 0 | null | 1 | TOX1264 | O=[Se]=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7310 | ClC/C=C\CCl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7314 | CC(C)(C)C(=O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26233 | CCOC(=O)NC(O)C(Cl)(Cl)Cl | 0 |