種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C18H15N9/c19-8-12-9-22-27-17(24-13-4-5-13)7-16(25-18(12)27)23-14-2-1-3-15(6-14)26-10-20-21-11-26/h1-3,6-7,9-11,13,24H,4-5H2,(H,23,25) |
InChIKey | InChI | 1.06 | ZWDZBVVAOMPNNO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c4)n5cnnc5)nc12 |
SMILES | CACTVS | 3.385 | N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c4)n5cnnc5)nc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 |