Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)c6ccc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25 |
SMILES | CACTVS | 3.341 | OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe@@]35O2)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,24-25H,(H,26,27);/q;+4/p-2/b22-12+,23-13+; |
InChIKey | InChI | 1.03 | AYPNHSRYHHHKFU-HPUGBGFMSA-L |