種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N |
InChI | InChI | 1.03 | InChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22) |
InChIKey | InChI | 1.03 | PFDYIZWUJSPGHR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4 |
SMILES | CACTVS | 3.385 | Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4 |