種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CF |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCOC(=O)CF |
SMILES | CACTVS | 3.370 | CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCOC(=O)CF |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(CO)[C@@H](C(=O)NCCC(=O)NCCOC(=O)CF)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(CO)C(C(=O)NCCC(=O)NCCOC(=O)CF)O |
InChI | InChI | 1.03 | InChI=1S/C13H23FN2O6/c1-13(2,8-17)11(20)12(21)16-4-3-9(18)15-5-6-22-10(19)7-14/h11,17,20H,3-8H2,1-2H3,(H,15,18)(H,16,21)/t11-/m1/s1 |
InChIKey | InChI | 1.03 | ONWRIDRSVIZQIL-LLVKDONJSA-N |