Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C4(=O)c1c(c(ccc1Cl)F)N=C(C(C2CC2)Nc3c(C#N)c(nc(n3)N)N)N4c5cccnc5 |
InChI | InChI | 1.03 | InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | XDSXYMOZKDUASY-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1 |
SMILES | CACTVS | 3.385 | Nc1nc(N)c(C#N)c(N[CH](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2[C@H](C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2C(C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl |