種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)CNC=1N=CC2=CN(C(=O)C(=C2N=1)c1ccc(Br)cc1)c1ccc(OC)cc1 |
InChI | InChI | 1.03 | InChI=1S/C22H16BrF3N4O2/c1-32-17-8-6-16(7-9-17)30-11-14-10-27-21(28-12-22(24,25)26)29-19(14)18(20(30)31)13-2-4-15(23)5-3-13/h2-11H,12H2,1H3,(H,28,29) |
InChIKey | InChI | 1.03 | QHXQQFITXAUNPR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(cc4)Br)NCC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(cc4)Br)NCC(F)(F)F |