種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4 |
SMILES_CANONICAL | CACTVS | 3.341 | Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1 |
SMILES | CACTVS | 3.341 | Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl |
InChI | InChI | 1.03 | InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26) |
InChIKey | InChI | 1.03 | QCVULERVJOYHCP-UHFFFAOYSA-N |