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 | TOX27062 | CCC/C=C/CO | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27061 | CCCCCCCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24902 | CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24903 | CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX22426 | O=C(O)CC(C(=O)O)S(=O)(=O)O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25766 | CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25765 | NCCCC(N)(C(=O)O)C(F)F | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX25768 | CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX16646 | CCCCCCC(O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2194 | C=CC(=O)OCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12611 | CCCSP(=O)(OCC)SCCC | 0 |
0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | null | TOX12344 | CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7007 | CCC(=O)OC(=O)CC | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4923 | N#C/C(N)=C(/N)C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4922 | NCCCCCCN | 0 |
0 | null | null | null | null | null | 1 | 0 | 1 | 1 | null | TOX166 | CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX167 | CC(CCl)OC(C)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX164 | OCC(CO)(CBr)CBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX168 | ClCCOCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2977 | O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7471 | CCCCCCCCCCCCCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6872 | CCCCN=C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6878 | OCCSCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX11444 | P#[In] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1526 | O=C(O)CC(Cl)C(=O)O | 1 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX1524 | N#CCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4733 | CCCC(C)(COC(N)=O)COC(=O)NC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7270 | CCCCCCCCCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | TOX7279 | [Mn+2] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3966 | CCC(C)Cl | 0 |
null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1740 | CCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX750 | CC(C)CON=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX752 | FC(F)OC(Cl)C(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24599 | CCCCCCCCOCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6275 | CCCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5063 | CCCCC(=O)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6608 | C=C(CC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6609 | CC(C)C(=O)OC(=O)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX285 | CC(O)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15753 | CCCCN(CCC(=O)OCC)C(C)=O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX30270 | COC(=O)C=C(C)N | 0 |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26539 | CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-] | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX9651 | O=C([O-])[O-].[Sr+2] | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26535 | CC(C)CCCC(C)N | null |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX26534 | CC(=O)N[C@@H](CCC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9652 | C=CC(=O)OC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1890 | CC(C)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22196 | CCCCOC(=O)C(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22191 | CNC(=S)NC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22190 | CCCCCCCCCC[N+](C)(C)[O-] | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7804 | CC(C)(N)C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27667 | CCCCCCCCCCC=CC#N | 0 |
1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4127 | CCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27000 | ClCCOCCOCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX6044 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14255 | NC(=O)CF | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3937 | CC(C)(C)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24928 | CC(C)O[Ti](OCCN(CCO)CCO)(OCCN(CCO)CCO)OC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24929 | CCCCCCCCCCCCSC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24921 | CCCCC(CC)COC(=O)OOC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24927 | CCCCC(CC)CO[PH](=O)OCC(CC)CCCC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX7026 | CCCCCCCCCCCCCCCCCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7021 | CCCCOCCOCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24439 | CCCCOC(=O)CC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3733 | CCCC(CCC)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24431 | CC(C)(C)NCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX21153 | C=CC(N)CCC(=O)O | null |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX12361 | N#CC(Br)(Br)C(N)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27104 | CCCC/C=C/C=C\C=O | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27106 | CC(C)=CCCC(C)CC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26986 | O=C(O)C(O)C(O)C(=O)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26513 | CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12954 | CC(C)(O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX20728 | CCCCOP(=O)(O)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22382 | CCCO[Si](OCCC)(OCCC)OCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4710 | CCCC(=O)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX1543 | CCCCCCCCCl | 0 |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX1545 | CC(Cl)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1546 | O=C(O)CCCl | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4715 | O=[Cd] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27490 | C=CC(C)(CCC=C(C)C)OC(=O)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX7258 | CC(C)OC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7253 | CCOC(=O)/C=C/C(=O)OCC | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7254 | CCC(C)COC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3947 | S=C=S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6259 | CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6258 | ClCCOP(OCCCl)OCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5041 | CCOC(=O)OCC | 0 |
0 | 1 | 0 | null | 1 | 0 | 1 | 1 | null | 0 | 0 | TOX5045 | C=CC(=O)OCCOCCOC(=O)C=C | 1 |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX5047 | CCOCCOCCOCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2018 | CCOP(=S)(OCC)SCCSCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5049 | COCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2010 | CCCCCCCC/C=C\CCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3930 | ClC(Cl)(Cl)Br | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | TOX17706 | O=S(=O)([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)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5363 | O=C(O)CO | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5364 | O=CC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX809 | O=S(=O)([O-])CCS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26042 | CCCCCCCCCCCCSCCOCCO | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX26516 | FC(F)(F)COCC(F)(F)F | null |