種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCc1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C20H17ClN6O2/c21-15-11-22-8-6-16(15)24-17(28)12-27-9-7-14-18(27)25-20(26-19(14)29)23-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,22,24,28)(H2,23,25,26,29) |
InChIKey | InChI | 1.03 | MXZBBTDICSGIKS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4 |
SMILES | CACTVS | 3.385 | Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2 |