| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1cccc(OC)c1OC(=O)C12[CH]3=[CH]4[CH]5=[CH]1[Ru]34512([C-]#[O+])n2ccccc2c2cc3c(N)nc(C)nc3cc21 |
| InChI | InChI | 1.06 | InChI=1S/C14H11N4.C14H13O4.CO.Ru/c1-9-17-13-6-5-10(8-11(13)14(15)18-9)12-4-2-3-7-16-12;1-16-11-8-5-9-12(17-2)13(11)18-14(15)10-6-3-4-7-10;1-2;/h2-4,6-8H,1H3,(H2,15,17,18);3-9H,1-2H3;; |
| InChIKey | InChI | 1.06 | AOUPQUZYXKBCEC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(OC)c1OC(=O)C2([Ru]c3cc4nc(C)nc(N)c4cc3c5ccccn5)C=CC=C2.[C-]#[O+] |
| SMILES | CACTVS | 3.385 | COc1cccc(OC)c1OC(=O)C2([Ru]c3cc4nc(C)nc(N)c4cc3c5ccccn5)C=CC=C2.[C-]#[O+] |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]35678([CH]9=[CH]5C6([CH]7=[CH]89)C(=O)Oc1c(cccc1OC)OC)[C-]#[O+] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]35678([CH]9=[CH]5C6([CH]7=[CH]89)C(=O)Oc1c(cccc1OC)OC)[C-]#[O+] |
