Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c4(F)c(C3Oc2c(c1cc(OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F |
InChI | InChI | 1.03 | InChI=1S/C21H15F3N2O2/c1-27-20-7-12-10(4-11(20)9-25)2-3-19-13(12)6-18(26)21(28-19)14-5-16(23)17(24)8-15(14)22/h2-5,7-8,18,21H,6,26H2,1H3/t18-,21+/m0/s1 |
InChIKey | InChI | 1.03 | OGGAKUIGELBYAA-GHTZIAJQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2c(ccc3O[C@@H]([C@@H](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N |
SMILES | CACTVS | 3.385 | COc1cc2c(ccc3O[CH]([CH](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc2c(ccc3c2C[C@@H]([C@H](O3)c4cc(c(cc4F)F)F)N)cc1C#N |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc2c(ccc3c2CC(C(O3)c4cc(c(cc4F)F)F)N)cc1C#N |