種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)C(CC(C)C)CC(O)C(N)CC1CCCCC1 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O |
SMILES | CACTVS | 3.341 | CC(C)C[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1 |
InChIKey | InChI | 1.03 | INCRGCAIRMMQQJ-ILXRZTDVSA-N |