Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;; |
InChIKey | InChI | 1.06 | HRZLGVADJDWBIJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | [Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23 |
SMILES | CACTVS | 3.385 | [Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=C[N]2=C3C(=C1)C=CC4=CC=C[N](=C43)[Re]2(C#O)(C#O)C#O |
SMILES | OpenEye OEToolkits | 2.0.7 | C1=C[N]2=C3C(=C1)C=CC4=CC=C[N](=C43)[Re]2(C#O)(C#O)C#O |