Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)CCc6cc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)cc6 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35Oc6ccccc6C=[N+]25 |
SMILES | CACTVS | 3.341 | OC(=O)CCc1ccc2c(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)CCC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)CCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C23H20N2O4.Fe/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27;/h1-9,11,13-15,26-27H,10,12H2,(H,28,29);/q;+4/p-2/b24-14+,25-15+; |
InChIKey | InChI | 1.03 | WYZUQFGBWINJOI-KVUHSHOZSA-L |