種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1C(CCCC1)C(N2C(CCC2)C(O)=O)C(=O)NC |
InChI | InChI | 1.03 | InChI=1S/C14H24N2O3/c1-15-13(17)12(10-6-3-2-4-7-10)16-9-5-8-11(16)14(18)19/h10-12H,2-9H2,1H3,(H,15,17)(H,18,19)/t11-,12+/m0/s1 |
InChIKey | InChI | 1.03 | OCMCWMIWKWLBKH-NWDGAFQWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(O)=O |
SMILES | CACTVS | 3.385 | CNC(=O)[CH](C1CCCCC1)N2CCC[CH]2C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CNC(=O)C(C1CCCCC1)N2CCCC2C(=O)O |