Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C/%12SC(C(C(=O)O)NC(=O)CCC(C9%10C8C7C%11[Ru]6432789(C1C5C4C3C12)C%10%11)=O)N=C(C\%12=C)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C17H17N2O6S.C5H5.Ru/c1-9-8-26-15(19-13(9)16(22)23)14(17(24)25)18-12(21)7-6-11(20)10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,14-15H,1,6-8H2,(H,18,21)(H,22,23)(H,24,25);1-5H;/t14-,15+;;/m0../s1 |
InChIKey | InChI | 1.03 | NNOXJZPSFXUGDA-FZMMWMHASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](NC(=O)CCC(=O)C1([Ru])CCCC1)[C@H]2SCC(=C)C(=N2)C(O)=O.C3CCCC3 |
SMILES | CACTVS | 3.385 | OC(=O)[CH](NC(=O)CCC(=O)C1([Ru])CCCC1)[CH]2SCC(=C)C(=N2)C(O)=O.C3CCCC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12 |
SMILES | OpenEye OEToolkits | 2.0.7 | C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12 |