Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)/t27-/m0/s1 |
InChIKey | InChI | 1.03 | PFICVJYRZDMEIX-MHZLTWQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@](C#N)(C4=O)C5(C)CC5)c2 |
SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C4=O)C5(C)CC5)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O)(C#N)C5(CC5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC5)C |