Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c5c1c(n(c(n1)c2ccc(cc2)Cl)C(C3CCCCC3)C(=O)Nc4c(C#N)cccc4)cc(c5F)F |
InChI | InChI | 1.03 | InChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1 |
InChIKey | InChI | 1.03 | KQOKFDLIIQSPMA-SANMLTNESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5 |
SMILES | CACTVS | 3.385 | Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C#N)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C#N)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F |