Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(OCC)c(C#N)c(c2)N |
SMILES_CANONICAL | CACTVS | 3.341 | CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N |
SMILES | CACTVS | 3.341 | CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N |
InChI | InChI | 1.03 | InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24) |
InChIKey | InChI | 1.03 | GKODDLYLEKSDJL-UHFFFAOYSA-N |