種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CCOC)C)CN)c(Cl)c3 |
InChI | InChI | 1.03 | InChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-15(12)20)14-9-23(5-6-25-2)18(24)17(14)22-10/h3-4,7H,5-6,8-9,21H2,1-2H3 |
InChIKey | InChI | 1.03 | CLNAIMPDNPYUGV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COCCN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O |
SMILES | CACTVS | 3.370 | COCCN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(c(c2c(n1)C(=O)N(C2)CCOC)c3ccc(cc3Cl)Cl)CN |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(c(c2c(n1)C(=O)N(C2)CCOC)c3ccc(cc3Cl)Cl)CN |