Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#Cc1ccc(cc1Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4 |
InChI | InChI | 1.03 | InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1 |
InChIKey | InChI | 1.03 | DJYALAFSFGHFLN-YLJYHZDGSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Brc1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34)ccc1C#N |
SMILES | CACTVS | 3.370 | Brc1cc(COC(=O)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34)ccc1C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2 |