Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C5O[Fe+2]346n1ccccc1CN6(CCN4(Cc2ccccn23)C)C5 |
InChI | InChI | 1.03 | InChI=1S/C17H22N4O2.Fe/c1-20(12-15-6-2-4-8-18-15)10-11-21(14-17(22)23)13-16-7-3-5-9-19-16;/h2-9H,10-14H2,1H3,(H,22,23);/q;+3/p-1 |
InChIKey | InChI | 1.03 | KEGLXUIHTNIIAB-UHFFFAOYSA-M |
SMILES_CANONICAL | CACTVS | 3.370 | CN12|[Fe++]|3|4(OC(=O)CN|3(CC1)Cc5ccccn|45)|n6ccccc6C2 |
SMILES | CACTVS | 3.370 | CN12|[Fe++]|3|4(OC(=O)CN|3(CC1)Cc5ccccn|45)|n6ccccc6C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[N]12CC[N]34[Fe+2]1([N]5=C(C2)C=CC=C5)([N]6=CC=CC=C6C3)OC(=O)C4 |
SMILES | OpenEye OEToolkits | 1.7.6 | C[N]12CC[N]34[Fe+2]1([N]5=C(C2)C=CC=C5)([N]6=CC=CC=C6C3)OC(=O)C4 |