種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C24H16FN5O/c1-14(15-2-6-18(25)7-3-15)30-24-19-10-16(4-8-20(19)26-12-22(24)28-29-30)17-5-9-23-21(11-17)27-13-31-23/h2-14H,1H3/t14-/m0/s1 |
InChIKey | InChI | 1.03 | BHKVSOQUPYXVRZ-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6 |
SMILES | CACTVS | 3.385 | C[CH](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6 |