種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C |
InChI | InChI | 1.03 | InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25) |
InChIKey | InChI | 1.03 | RWCOIXDPXHFMEG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N |
SMILES | CACTVS | 3.385 | CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N |