種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(N(C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C |
SMILES | CACTVS | 3.341 | CCCC[CH](CN(O)C=O)C(=O)N[CH](C(=O)N(C)C)C(C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1 |
InChIKey | InChI | 1.03 | AVDLWYHBABSSHC-CHWSQXEVSA-N |