種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(N)CCC(=[N@H])C1=N/C(C(=O)N1CC(=O)O)=C/C(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)\C=C/1N=C(N(CC(O)=O)C/1=O)C(=N)CCC(N)=O |
SMILES | CACTVS | 3.341 | CC(C)C=C1N=C(N(CC(O)=O)C1=O)C(=N)CCC(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/CCC(=O)N)\C1=NC(=CC(C)C)C(=O)N1CC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(CCC(=O)N)C1=NC(=CC(C)C)C(=O)N1CC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C13H18N4O4/c1-7(2)5-9-13(21)17(6-11(19)20)12(16-9)8(14)3-4-10(15)18/h5,7,14H,3-4,6H2,1-2H3,(H2,15,18)(H,19,20)/b9-5+,14-8- |
InChIKey | InChI | 1.03 | XVNGQKZRCCJECM-AERIRECASA-N |