種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C18H17BrFNO4/c1-23-14-8-13-16(18(25-3)17(14)24-2)11(7-15(22)21-13)10-6-9(19)4-5-12(10)20/h4-6,8,11H,7H2,1-3H3,(H,21,22)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | PWBKGPVHXOKOOE-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2NC(=O)C[C@@H](c3cc(Br)ccc3F)c2c(OC)c1OC |
SMILES | CACTVS | 3.385 | COc1cc2NC(=O)C[CH](c3cc(Br)ccc3F)c2c(OC)c1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc2c(c(c1OC)OC)[C@@H](CC(=O)N2)c3cc(ccc3F)Br |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc2c(c(c1OC)OC)C(CC(=O)N2)c3cc(ccc3F)Br |