種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4 |
InChI | InChI | 1.03 | InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27) |
InChIKey | InChI | 1.03 | PBIFICWHSUFSCR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2 |
SMILES | CACTVS | 3.385 | N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4 |
SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4 |