種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C |
InChI | InChI | 1.03 | InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27) |
InChIKey | InChI | 1.03 | IFWXGGDEGREJOB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O |
SMILES | CACTVS | 3.370 | CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C |