種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O |
InChI | InChI | 1.06 | InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1 |
InChIKey | InChI | 1.06 | NQWZHKWPOKKPNU-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O |
SMILES | CACTVS | 3.385 | CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C |