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
⌀ |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26512 | OCC(O)CS | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4603 | [Be+2] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7829 | COCCOCCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7536 | CCCCCCCCCCCCCCCCCCCl | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7823 | CC/C(C)=N/O[Si](C)(O/N=C(\C)CC)O/N=C(\C)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7822 | CC(C)(C)C(=O)C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27394 | CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27642 | C=CC(C)(CCC=C(C)C)OC=O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27641 | CCCCCCCCCCCCOC(C)=O | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | TOX12389 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1477 | F[B-](F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24754 | C=CCOC(=O)CCCCCC | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9707 | O=S(=O)(Cl)Cl | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX1289 | C=C(Cl)CSC(=S)N(CC)CC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9703 | O=S(=O)([O-])[S-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5671 | C=CC(C)=O | 0 |
0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | null | TOX2959 | CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-] | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25891 | CC(N)CCCC(C)(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26241 | CCCCCCCCCCCCOCCCN | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28912 | O=C([O-])CC(S[Au])C(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1482 | CC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1027 | O=NN(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1026 | CCCCN(CCCC)N=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1751 | OCC(F)(F)F | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1022 | CC(=O)CN(CC(C)=O)N=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1752 | CC(=O)C(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1759 | CC(C)CO | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1758 | CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX2227 | CN(C)CCCCl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12303 | CCCC/C=C\CCCCCCCCCC=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX15305 | CCCC/C=C/CCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX121 | [N-]=[N+]=[N-] | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24354 | CCCCN(CCO)CCO | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21541 | CC(C)CCC(=O)CCC(C)C | null |
null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX6837 | CC(=O)OCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6830 | CC(C)(O)CCC(C)(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6838 | CCCCCCCCCCCCCC(=O)OC(C)C | 0 |
null | null | null | null | null | null | null | null | null | null | null | TOX26705 | CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26706 | NC(=O)N[C@@H](CCC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | null | TOX22011 | CCCCCCCCCCCC(=O)N(C)CC(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22014 | ON=CC=NO | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20701 | CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC | null |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX4086 | CCOP(=S)(OCC)SCSP(=S)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4087 | CCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4085 | O=P(O)(O)CCCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1411 | O=P(OCCCl)(OCCCl)OCCCl | 0 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1414 | CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC | 0 |
null | null | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX1562 | N#CC(Cl)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1561 | NC(=O)C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1565 | CC(Cl)C(C)Cl | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24621 | C[Si](C)(CCCN)O[Si](C)(C)CCCN | 0 |
0 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | 0 | TOX24623 | C=CC(=O)OCCCCO | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24622 | CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24625 | O=CN(CCO)CCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24624 | C=CC(=O)OCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6238 | CN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX9910 | CC=C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27 | C=CC(N)=O | 0 |
null | 0 | null | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX24 | C=CC(OCC)OCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX23 | C=CC=O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21 | CC(=O)N[C@@H](CS)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29 | C=CC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1461 | [Zn+2] | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24752 | C=CCOC(=O)/C=C\C(=O)OCC=C | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24759 | C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3815 | O=C(O)C(Br)Br | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4864 | CC=CC=O | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX3078 | O=C([O-])P(=O)([O-])[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7518 | CCCCO[AlH3](OCCCC)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7513 | C=CS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7512 | CN(C)CCOCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20295 | CCCOC(=O)NCCCN(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | 1 | 0 | null | 0 | 0 | TOX27629 | CCCCCCCCCC(C)C=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27624 | C=CCCCCCCCCC(=O)OCCCC | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27623 | CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC | 0 |
0 | null | 0 | 1 | null | 0 | null | null | null | 1 | null | TOX21759 | CCCCCCCCCCCCCCCC[N+](C)(C)CC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5612 | CC(C#N)CCC#N | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25870 | CC(=O)N[C@@H](CC(C)C)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX20395 | CCCCCC(O)/C=C/C=O | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25879 | CC(=O)NCCCCCC(=O)O | 0 |
0 | null | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX29313 | O=C(O)CCCCCCCCCCCBr | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX28934 | CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C | null |
null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4696 | C=C(C)C(=O)OCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4690 | CC(C)(C)OC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7356 | C=C[Si](OCCOC)(OCCOC)OCCOC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7352 | CCCCCCCCCCCl | 0 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX4521 | CCC(C)(C)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4522 | CCCCCON=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX1006 | CN(N=O)C(N)=O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX24772 | CC(C)=CCCC(C)CCOC=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24472 | CCOC(=O)C(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24479 | CCO[Si](CCCS)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX459 | CCN(CC)C(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX13983 | O=S(=O)([O-])O.[Na+] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29364 | N#C[N-]C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5854 | ClSC(Cl)(Cl)Cl | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5850 | CCC=CC#N | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX5851 | CC=CCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX21567 | CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4983 | N[Pt](N)(Cl)Cl | 1 |