種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3ccnc3 |
InChI | InChI | 1.03 | InChI=1S/C21H22ClN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1 |
InChIKey | InChI | 1.03 | JBMGTRUHKILUNG-HXUWFJFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3)cc1 |
SMILES | CACTVS | 3.385 | CC(C)c1ccc(NC(=O)O[CH](Cn2ccnc2)c3ccc(Cl)cc3)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)c1ccc(cc1)NC(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)c1ccc(cc1)NC(=O)OC(Cn2ccnc2)c3ccc(cc3)Cl |