種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)c1nc2ccc(nn2c1C)C#Cc1nc(cn1C)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C20H15F2N5/c1-13-19(20(21)22)24-18-11-9-15(25-27(13)18)8-10-17-23-16(12-26(17)2)14-6-4-3-5-7-14/h3-7,9,11-12,20H,1-2H3 |
InChIKey | InChI | 1.03 | QFLLCXKNGXVARH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4ccccc4 |
SMILES | CACTVS | 3.385 | Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(nc2n1nc(cc2)C#Cc3nc(cn3C)c4ccccc4)C(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(nc2n1nc(cc2)C#Cc3nc(cn3C)c4ccccc4)C(F)F |