種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1(=NC(\C(=O)N1C(C(=O)O)C)=C/c2ccc(O)cc2)CN |
InChI | InChI | 1.03 | InChI=1S/C14H15N3O4/c1-8(14(20)21)17-12(7-15)16-11(13(17)19)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,20,21)/b11-6-/t8-/m0/s1 |
InChIKey | InChI | 1.03 | KZUMQCZIDYKIEK-OITNDJBGSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C(=NC(=C\c2ccc(O)cc2)/C1=O)CN)C(O)=O |
SMILES | CACTVS | 3.385 | C[CH](N1C(=NC(=Cc2ccc(O)cc2)C1=O)CN)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](C(=O)O)N1C(=N/C(=C\c2ccc(cc2)O)/C1=O)CN |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(=O)O)N1C(=NC(=Cc2ccc(cc2)O)C1=O)CN |