種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN(Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1)Cc1cccs1 |
InChI | InChI | 1.06 | InChI=1S/C21H25N3OS/c1-16-7-9-17(10-8-16)21(11-3-4-12-21)20-22-19(25-23-20)15-24(2)14-18-6-5-13-26-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3 |
InChIKey | InChI | 1.06 | GPXYCFQNEZDPGQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc4sccc4 |
SMILES | CACTVS | 3.385 | CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc4sccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cccs4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cccs4 |