種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1 |
InChI | InChI | 1.06 | InChI=1S/C18H24ClFN4O2/c1-22-7-9-23(10-8-22)18(26)24-6-2-3-13(12-24)17(25)21-14-4-5-15(19)16(20)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,21,25)/t13-/m0/s1 |
InChIKey | InChI | 1.06 | KORUUSLMTDCGIB-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3 |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)C(=O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)Cl |