Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(C(c1c(ccc(c1)F)F)(Cn2ncnc2)O)c4nc(c3ccc(cc3)C#N)cs4 |
InChI | InChI | 1.03 | InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 |
InChIKey | InChI | 1.03 | DDFOUSQFMYRUQK-RCDICMHDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](c1scc(n1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4cc(F)ccc4F |
SMILES | CACTVS | 3.385 | C[CH](c1scc(n1)c2ccc(cc2)C#N)[C](O)(Cn3cncn3)c4cc(F)ccc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](Cn3cncn3)(c4cc(ccc4F)F)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1nc(cs1)c2ccc(cc2)C#N)C(Cn3cncn3)(c4cc(ccc4F)F)O |