種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | N#Cc1ccc(cc1)Nc2nc(nc(n2)Cc3c(Cl)ccc4c3ccn4)N |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1 |
SMILES | CACTVS | 3.341 | Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl |
InChI | InChI | 1.03 | InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27) |
InChIKey | InChI | 1.03 | SOKOHDQTKSROQZ-UHFFFAOYSA-N |