| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(C)NC(=O)C12[CH]3=[CH]4[CH]5=[CH]1[Ru]13452(C#[O+])n2c3c4c(cc(F)c[n+]41)c1c(c3c3cc(O)ccc32)C(=O)NC1=O |
| InChI | InChI | 1.06 | InChI=1S/C17H8FN3O3.C9H10NO3.CO.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-6(9(12)13)10-8(11)7-4-2-3-5-7;1-2;/h1-5H,(H3,19,20,21,22,23,24);2-6H,1H3,(H,10,11)(H,12,13);;/q;;+1;+2/p-1/t;6-;;/m.0../s1 |
| InChIKey | InChI | 1.06 | JXIQPKSJUQUSLH-GXYYWVIJSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)C1(C=CC=C1)[Ru]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)C1(C=CC=C1)[Ru]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H](C(=O)O)NC(=O)C12[CH]3=[CH]4[Ru]3156([CH]4=[CH]52)(n7c8ccc(cc8c9c7c1[n+]6cc(cc1c1c9C(=O)NC1=O)F)O)C#[O+] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C(=O)O)NC(=O)C12[CH]3=[CH]4[Ru]3156([CH]4=[CH]52)(n7c8ccc(cc8c9c7c1[n+]6cc(cc1c1c9C(=O)NC1=O)F)O)C#[O+] |
