種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cnn(CC(C)C)c1C(=O)Nc1ccc2nc([NH]c2c1)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C21H20ClN5O/c1-13(2)12-27-19(16(22)11-23-27)21(28)24-15-8-9-17-18(10-15)26-20(25-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,24,28)(H,25,26) |
InChIKey | InChI | 1.03 | WUTXTLLQXHZSAP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4 |
SMILES | CACTVS | 3.385 | CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4 |