種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(c1ccccc1F)c(Cl)cc4c(N2CCN(CC2)C(=O)CC)ncnc4c3 |
InChI | InChI | 1.03 | InChI=1S/C21H20ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23/h3-6,11-13H,2,7-10H2,1H3 |
InChIKey | InChI | 1.03 | JPFKOCMCIFOGHK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4ccccc4F |
SMILES | CACTVS | 3.385 | CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4ccccc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4ccccc4F)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4ccccc4F)Cl |