種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1cccc(F)c1c1nc2C=NC(=O)c2c(n1)Nc1ccc(OC)cc1 |
InChI | InChI | 1.03 | InChI=1S/C19H12F2N4O2/c1-27-11-7-5-10(6-8-11)23-18-16-14(9-22-19(16)26)24-17(25-18)15-12(20)3-2-4-13(15)21/h2-9H,1H3,(H,23,24,25) |
InChIKey | InChI | 1.03 | TWRUQHZKSONBRW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1 |
SMILES | CACTVS | 3.385 | COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O |