| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(C)C(=O)C12=[CH]3[CH]4=[CH]5C1[Fe]31365422[CH]4=[CH]1[CH]3=C2(C46)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8); |
| InChIKey | InChI | 1.06 | QUKRDAUIFVLNSE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)C1=CC=C[C@@H]1[Fe][C@@H]2C=CC=C2C(O)=O |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)C1=CC=C[CH]1[Fe][CH]2C=CC=C2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN(C)C(=O)C12=[CH]3[Fe]1456789([C@H]2[CH]4=[CH]53)[C@@H]1[CH]6=[CH]7[CH]8=C91C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN(C)C(=O)C12=[CH]3[Fe]1456789([CH]3=[CH]4C52)[CH]1=[CH]6C7C8(=[CH]91)C(=O)O |
