種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1 |
InChIKey | InChI | 1.03 | PUOAETJYKQITMO-LANLRWRYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1n2cnc(C)c2)\C=C3/CCCN([C@@H](C)c4ccc(F)cc4)C3=O |
SMILES | CACTVS | 3.385 | COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)[C@@H](C)c4ccc(cc4)F |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)C(C)c4ccc(cc4)F |