Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C2(=O)c1c(cccc1Cl)N=C(N2c3ccccc3)C(C)Nc4c(C#N)c(nc(n4)N)N |
InChI | InChI | 1.03 | InChI=1S/C21H17ClN8O/c1-11(26-18-13(10-23)17(24)28-21(25)29-18)19-27-15-9-5-8-14(22)16(15)20(31)30(19)12-6-3-2-4-7-12/h2-9,11H,1H3,(H5,24,25,26,28,29)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | QQBVZBSMGUVONA-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4 |
SMILES | CACTVS | 3.385 | C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N |