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)CC(=O)OC)C)CN)c(Cl)c3 |
InChI | InChI | 1.03 | InChI=1S/C18H17Cl2N3O3/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-23(8-15(24)26-2)18(25)17(13)22-9/h3-5H,6-8,21H2,1-2H3 |
InChIKey | InChI | 1.03 | ZPJLWUGRTVIDEI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O |
SMILES | CACTVS | 3.370 | COC(=O)CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2c(n1)C(=O)N(C2)CC(=O)OC)c3ccc(cc3Cl)Cl)CN |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2c(n1)C(=O)N(C2)CC(=O)OC)c3ccc(cc3Cl)Cl)CN |