種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F |
InChI | InChI | 1.06 | InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6- |
InChIKey | InChI | 1.06 | CZMOUVMERVDBNS-OUBWWKSTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\c1ncn(n1)CC(=O)n2cc3cc(cnc3c2)c4ccccc4C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2cc3cn(cc3nc2)C(=O)Cn4cnc(n4)C=N)C(F)(F)F |