種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NCB(O)O)(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O)=O |
SMILES | CACTVS | 3.341 | CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O |
InChI | InChI | 1.03 | InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6- |
InChIKey | InChI | 1.03 | ZECCQELUYUPTSB-UUASQNMZSA-N |