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 | TOX9606 | CC(C)=CC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6125 | CC(C)(C#N)C(C)(C)C#N | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6122 | CN(C)CCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5117 | CSSC | 0 |
null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | TOX5112 | CC(C)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5111 | CCC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1638 | CC(Cl)(Cl)[N+](=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1639 | CCCCCCCCC=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX1636 | CC(C)C(=O)O | 0 |
0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 1 | null | TOX1637 | O=[N+]([O-])C(Br)Br | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1634 | CCC(C)C(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1635 | CC(C)C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1632 | CC(CCC(=O)O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1633 | CCCC(C)C(=O)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2585 | NCCCNCCSP(=O)(O)O | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | 1 | 0 | 0 | TOX24390 | CNC(=S)NN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24393 | CC(=N\O)/C(C)=N/O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24395 | CCCCCCCCCCCCBr | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28637 | CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24397 | O=S(=O)(O)C(F)(F)F | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24396 | COCCOCCOCCOCCOC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22490 | CCO[Si](C)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX22491 | CCCCC[Si](OCC)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7297 | O=C(O)CCCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7294 | CCC(C)NC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7295 | CCSCCCl | null |
0 | null | null | 1 | null | 1 | null | null | 1 | 1 | null | TOX7292 | CCCC[Sn](Cl)(Cl)CCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7293 | C=C(C)C(=O)OCC(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7291 | CO[Si](OC)(OC)OC | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3986 | [C-]#N.[Cu+] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7749 | CC(C)(C)C(=O)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null | TOX7740 | CCCCC(CC)COP(=O)(O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7747 | CCC(C)(C#N)/N=N/C(C)(C#N)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3678 | CC(S)C(=O)NCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15001 | C=CCCCCCCCCC(=O)O | 0 |
0 | null | 1 | null | 0 | null | null | 1 | 1 | 0 | null | TOX226 | [Cd+2] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX222 | CCCCNC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7603 | N#CCN(CC#N)CCN(CC#N)CC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21370 | CC(O)C(CO)C(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21371 | COCCOCCOCCOCCOCCO | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29140 | CC(CC(=O)Cl)CC(C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX15266 | CC/C=C\CCCCCCCCCCOC(C)=O | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 1 | 0 | TOX5307 | CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5934 | C=C(C)C(=O)OCC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1938 | CCCCCCCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6918 | CCCCCCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6914 | C=CCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6915 | CCCCCCCCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6912 | COCCOCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX6913 | CCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7534 | C[N+](C)(C)CC(O)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20154 | C=C(C)C(=O)NCCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX7530 | C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | null | TOX24893 | CCCCCCCCC(CCCCCC)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24897 | CCC(CO)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24894 | CC(CN)CC(C)(C)CCN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24899 | CC(C)CC(C)(N)C#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9167 | CNC(=S)[S-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX9164 | CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9160 | CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1351 | [SnH2+2] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4182 | COCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4185 | COC(=O)Cl | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | null | TOX9298 | CCCCCCCCCCCCOCCOS(=O)(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9299 | CCCCCCCCCCCCCCCCCCOCCO | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7195 | CCCCCCCCCCCCCCCC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7197 | COC(=O)C(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3862 | CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2113 | C=CC(Cl)CCl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3244 | CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25053 | C[N+](C)(C)CCCCCC[N+](C)(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6740 | COC(=O)CCCCCCCCC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | TOX12077 | O=[Se]([O-])[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24807 | COC(=O)CCCCCCCC(=O)OC | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX22315 | CCOC(=S)[S-] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX24800 | CCCCN(CCCC)C(=S)[S-] | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | TOX26653 | CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-] | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29356 | CCCCCCCCCCCCCCCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29355 | CC(C)(C)C(=O)CC(=O)C(C)(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24485 | CCOC(=O)C=CC(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21580 | N#CCNCC#N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27529 | CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-] | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4666 | OCCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4664 | CCCC=NO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31403 | C/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O | 0 |
null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX27930 | CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 |
0 | null | 0 | null | null | 1 | null | null | 1 | null | null | TOX24379 | Cl[Au](Cl)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX6108 | NCCNCCNCCNCCN | null |
0 | 1 | 0 | null | null | 0 | 1 | 1 | null | 0 | null | TOX6107 | C=CC(=O)OCCOCCOCCOCCOC(=O)C=C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9626 | O=C[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX21962 | CCO[Si](CC)(OCC)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1658 | CCC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1659 | O=C(O)CC(=O)O | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1650 | CC(=O)C(=O)O | 1 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX1652 | CCCCCCCCCCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1655 | CCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX937 | O=[N+]([O-])[O-].[Na+] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX939 | O=C(O)CN(CC(=O)O)CC(=O)O | 1 |
0 | null | 0 | null | 0 | 0 | null | 0 | 1 | null | 0 | TOX4944 | N#CCCC(Br)(C#N)CBr | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX2306 | CCOP(=O)(OCC)SCCSCC | 0 |