Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C30H27FN6O4/c31-23-14-19(15-32)4-5-21(23)18-41-28-3-1-2-24(34-28)20-8-11-36(12-9-20)17-27-33-25-6-7-26(30(38)39)35-29(25)37(27)16-22-10-13-40-22/h1-8,14,22H,9-13,16-18H2,(H,38,39)/t22-/m0/s1 |
InChIKey | InChI | 1.03 | QJTZURDDCIYTGM-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2n1 |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4C[C@@H]6CCO6)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4CC6CCO6)C(=O)O |