種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N1=C(C(=O)C=CN1c2cc(ccc2)OC(F)(F)F)c4n(c3ccccc3)ncc4 |
InChI | InChI | 1.03 | InChI=1S/C20H13F3N4O2/c21-20(22,23)29-16-8-4-7-15(13-16)26-12-10-18(28)19(25-26)17-9-11-24-27(17)14-5-2-1-3-6-14/h1-13H |
InChIKey | InChI | 1.03 | NAIXHNHQENAMNS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4 |
SMILES | CACTVS | 3.385 | FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F |