種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)CN1C(=O)C=2CN(CCC=2N(C)C1=O)Cc1cccc(C#N)c1 |
InChI | InChI | 1.03 | InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3 |
InChIKey | InChI | 1.03 | OUHFVWVTONSREN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C3=C1CCN(Cc4cccc(c4)C#N)C3 |
SMILES | CACTVS | 3.385 | CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C3=C1CCN(Cc4cccc(c4)C#N)C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C2=C(CN(CC2)Cc3cccc(c3)C#N)C(=O)N(C1=O)Cc4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1C2=C(CN(CC2)Cc3cccc(c3)C#N)C(=O)N(C1=O)Cc4ccc(cc4)Cl |