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])CCSC)N1CC(=O)O)=C\c2ccc(O)cc2 |
SMILES_CANONICAL | CACTVS | 3.341 | CSCCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.341 | CSCCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/CCSC)\C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(CCSC)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12- |
InChIKey | InChI | 1.03 | QMTDZFYJRUOYRB-JEAYZUIJSA-N |