種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1C(\N=C(C(=[N@H])C)N1CC(=O)O)=C\c2ccc(O)cc2 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.341 | CC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\C)/C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(C)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C14H13N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,15,18H,7H2,1H3,(H,19,20)/b11-6-,15-8+ |
InChIKey | InChI | 1.03 | FSJJUXNBJXUIPS-HUYCBWRHSA-N |