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 | null | 0 | TOX1822 | CC(C)N(CCO)C(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1821 | CCC(C)=NO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1820 | CCC(=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX8974 | CCCC(C)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12406 | CCOP(=O)([O-])C(N)=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7504 | C=C(C)C(=O)OCCN(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7500 | CCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7509 | COC(=O)CCS | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26016 | N=C(N)NN.N=C(N)NN | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27639 | CCCCCCC#CC(=O)OC | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27637 | CCCCCC/C=C/C(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27636 | CCCCCCCC(=O)OCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27633 | CCCCCCCC/C=C\CCCCCCCC(=O)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27631 | C/C=C/C=C/CO | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1644 | O=C(O)CCCCCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX29314 | CCCCCCCCCCCCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9755 | CCCCOC(O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6031 | CCCCCCCCCCCCOS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6033 | CCCCC(CC)COS(=O)(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2906 | CC(C)(CO)[C@@H](O)C(=O)NCCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27413 | C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22218 | CCCCCOC(=O)CCCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27145 | CC(C)=CC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22215 | CCCCCCCCC(=O)Cl | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25845 | CCCCCC(C)N.CCCCCC(C)N | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | TOX27414 | CC=CC=CCOC(=O)C(C)C | 1 |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | TOX27418 | CC/C=C\CCOC(C)OCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28944 | COC(=O)C(Cl)C(=O)OC | 1 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28946 | NCCC[C@H](N)C(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4681 | CC(C)(C)N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7341 | NCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX17757 | C=CCCCCCCCCC=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24469 | NCCOS(=O)(=O)O | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX118 | [N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX449 | COP(=O)(OC)OC=C(Cl)Cl | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX448 | CC(Cl)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX13447 | CC(C)N(C)C | 0 |
0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | TOX13445 | CN(C)CCCNCCCN | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5824 | Cl[Pd]Cl | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4991 | ClC=CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX15592 | CCCCCCCC/C=C/CCCOC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26732 | O=S(=O)([O-])CCCS(=O)(=O)[O-] | null |
0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | 0 | null | TOX4331 | [TlH2+] | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX7975 | C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4051 | CC(C)OP(C)(=O)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4055 | COS(=O)(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7163 | CNC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27178 | CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27179 | CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27173 | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31505 | CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28885 | CC(=O)NC(CCC(N)=O)C(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28556 | CCC(CN)CC(C)CCNCC(O)CNCC(C)CC(CC)CN | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28888 | O=P([O-])([O-])OC(CO)CO | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24679 | CCCCCCCCP(=O)(O)O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31645 | COCCOCC(OC)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5012 | C=C(Cl)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5010 | OC(CCl)CCl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX24508 | Cl[Ba]Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25107 | O=C(O)CP(=O)(O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX79 | O=C([O-])CC(O)(CC(=O)O)C(=O)[O-] | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX70 | NCCCCCC(=O)O | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX12470 | CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4836 | CC(C)=CCCC(C)=CC=O | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX306 | ClC(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7561 | COC(=O)CCSCCC(=O)OC | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX7565 | CC(=O)O[Si](C)(OC(C)=O)OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX300 | ClC(Br)Br | 0 |
0 | 0 | null | null | null | 0 | 0 | 0 | null | null | 0 | TOX7567 | CC(C)(CCl)C(=O)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6783 | NC(=O)NC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6781 | CC(C)CC(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24854 | C=COCCCCO | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX667 | NCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX20693 | CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20698 | CC(C)COP(=O)(OCC(C)C)OCC(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7367 | C=CCCCCCCCCCCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7360 | NC(=O)[O-] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7361 | CC(C)(CO)COC(=O)C(C)(C)CO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4553 | NC(=O)N=NC(N)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX683 | ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7092 | CCOC(=O)CC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7094 | CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7096 | CC(C)(O)C#CC(C)(C)O | 0 |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | TOX7097 | CC(=O)[O-].CC(=O)[O-].[Mg+2] | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7098 | O=C(O)CNCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX7099 | CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC | null |
null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX689 | ClC(Cl)(Cl)C(Cl)(Cl)Cl | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24448 | C=CCCC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3786 | CN=C=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21125 | [Na]I | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24446 | C[N+](C)(C)CC(=O)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24443 | CCCC[N+](C)(CCCC)CCCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29354 | BrCCCCCBr | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX468 | O=CNNC=O | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX466 | CCNC(=S)NCC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX464 | CCOC(=O)/C=C\C(=O)OCC | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX463 | CCN(C=O)CC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX462 | OCCOCCO | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6418 | CC(C)(C)S | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5809 | CCCCCCCC/C=C\CCCCCCCC(=O)O | 0 |
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