Atoms in aromatic rings are specified by lower cases letters. Rings are represented by breaking one single or aromatic bond in each ring, and designating this ring-closure point with a digit immediately following the atoms connected through the broken bond. CC(CCC(=O)N)CN 5-amino-4-methylpentanamide.CC(C)CO Isobutyl alcohol (CH3-CH(CH3)-CH2-OH).Here are some examples of SMILES strings.īranches are specified by enclosures in parentheses and can be nested or stacked, as shown in these examples. Single and aromatic bonds may be, and usually are, omitted. Single, double, triple, and aromatic bonds are represented by the symbols, -, =, #, and :, respectively. A formal charge is represented by one of the symbols + or. “Explicitly” attached hydrogens and formal charges are always specified inside brackets. Square brackets may be omitted for elements in the “organic subset” (B, C, N, O, P, S, F, Cl, Br, and I) if the proper number of “implicit” hydrogen atoms is assumed. Each non-hydrogen atom is specified independently by its atomic symbol enclosed in square brackets, (for example, or ). The second letter of two-character atomic symbols must be entered in lower case. In SMILES, atoms are represented by their atomic symbols. INTERNATIONAL CHEMICAL IDENTIFIER (InChI) AND InChI KEY.
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