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 | TOX4091 | CCCN(CCC)C(=O)SCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6059 | N#CCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1575 | CC(Cl)(Cl)C(=O)O | 0 |
0 | null | 0 | null | 0 | 1 | 1 | 1 | 0 | null | 1 | TOX1577 | O=C(CCl)CCl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1576 | CC(=O)C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX1520 | CCCCOCCOCCOCCO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31685 | CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-] | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1863 | CCOC(=O)CC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2008 | CCCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2009 | CCCCCCNCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2004 | ClCCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2006 | CCCCCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX5055 | CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2001 | CCOC(C)=O | 0 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5050 | NCCNCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5051 | CCOP(=O)(CC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX32 | NC(=O)CCCCC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX39 | CNC(=O)ON=CC(C)(C)SC | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX703 | NN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX833 | COC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX834 | COC(N)=O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX835 | COC(=O)NN | 0 |
1 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX8956 | CCCCCCCCCCCCCCCCCCOCC(O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7528 | CSCCC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7529 | CC(C)(C)C(=O)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7832 | CCCCC(CC)COC(=O)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7525 | CCCCC(CC)C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7835 | C/C=C/C=C/C(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27659 | CCCCCC=CCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27651 | CCCCCCCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX27655 | CCCCCCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27654 | CCCCCCCCCCCCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27657 | CCCCCCC(O)CCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27656 | C=CCCCCCCCCO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX5390 | CCCCCCCCCCCCCCCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26383 | CNC(=O)NC(O)C(Cl)(Cl)Cl | 0 |
0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27035 | CCCCCCC/C=C/C=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX27034 | CC/C=C\CC/C=C/C(OCC)OCC | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27030 | C[C@@H](O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4674 | CCCCOCCOCCSC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1902 | BrCCCBr | 0 |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | TOX9776 | CCCCCCCCCCCCCOS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1291 | O=S(=O)([O-])[O-].[Na+].[Na+] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5603 | CNCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5604 | CCOC(C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX5609 | COC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26924 | COC(=O)CCC[N+](C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22232 | CC(CC=O)CCCC(C)(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX16690 | CC(C)COC(=O)CCCCC(=O)OCC(C)C | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7543 | CCN(O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX13754 | C=CC(=O)NC(C)C | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27003 | [O-][Cl+3]([O-])([O-])[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1036 | CCN(C)N=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1741 | CCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1032 | CCCN(CCC)N=O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9108 | C[N+](C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX2218 | C=C(C)C(=O)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24400 | CCCC[N+](CCCC)(CCCC)CCCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24402 | CC(=O)CC(=O)OC(C)(C)C | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24405 | N=C(N)NN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24404 | OCCSSCCO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24409 | ClCCCCCCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX131 | [Ba+2] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5849 | C=CCCC | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX21573 | CCOC(=O)CP(=O)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21575 | O=C(O)COCC(=O)O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX5846 | CCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29385 | N#CC(C#N)=C(C#N)C#N | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2666 | C[N+](C)(C)CC(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5591 | CN(CCO)CCO | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | TOX5595 | C=CC(=O)NCNC(=O)C=C | 1 |
0 | null | 0 | null | null | 1 | 1 | 1 | 1 | null | 1 | TOX5599 | N#CSCSC#N | null |
0 | null | null | null | null | null | null | null | null | 1 | null | TOX14997 | CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6824 | CCCCS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26713 | C[S+](C)CCC(N)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22007 | CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22006 | CCCCCCCC(=O)OCC(O)CO | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22005 | CCCCCCCCCCCCCC(=O)OCC(O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7997 | C=CCN(CC=C)C(=O)C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7991 | CCCCCCCCCCCCCCCCO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4183 | C=CC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX9169 | CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20710 | C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C | 0 |
0 | 1 | 0 | null | null | 1 | 1 | 1 | 1 | 1 | 1 | TOX20712 | CC[Sn](Br)(CC)CC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24879 | CCC(CO)(CO)COCC(CC)(CO)CO | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24870 | C=C(C)C(=O)OCCCCOC(=O)C(=C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24655 | CCCCCCCCCCCC(=O)N(CC)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24656 | N#CCCOCCOCCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24873 | C=CC(=O)OCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24875 | CN(C)CCN(C)CCO | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6228 | CCOP(=O)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6223 | CC(=O)OCCOCCOCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9904 | OCCC(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 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX728 | NNCCO | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12459 | CCOP(=S)(OCC)SCSCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5100 | C=CC(=O)OCCN(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4283 | CCOCC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5102 | CN(C)CCCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7178 | COC(C)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX583 | C=CC(=O)OCC | 0 |