種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33) |
InChIKey | InChI | 1.03 | OFBWCZMTFNTSHE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15 |
SMILES | CACTVS | 3.385 | CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N |