種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O |
InChI | InChI | 1.03 | InChI=1S/C14H17N3O2S/c1-3-4-7-20(18,19)17-11-5-6-13-12(8-11)10(2)14(9-15)16-13/h5-6,8,16-17H,3-4,7H2,1-2H3 |
InChIKey | InChI | 1.03 | NYTQGHHTLNYRJR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1 |
SMILES | CACTVS | 3.385 | CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C |