Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C2H5NS2.3CN.3CO.2Fe/c4-1-3-2-5;6*1-2;;/h3H,1-2H2;;;;;;;;/q;3*-1;;;;2*+1 |
InChIKey | InChI | 1.06 | HYISCADUGULYSY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+] |
SMILES | CACTVS | 3.385 | O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+] |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+] |
SMILES | OpenEye OEToolkits | 2.0.7 | C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+] |