smiles notation

Next, we will continue our lesson with smiles notation..... Do you know what is smile notation..?? Let's us discuss about it now..

What is smiles..???        

 

Smiles is a string obtained by printing the symbol nodes encountered in a depth-first tree travesal of a chemical graph. "Organic subset" of B, C, N, O, P, S, F, Cl, Br, and I, brackets can be omitted. Branches are described with parentheses, as in CCC(=O)O for pro.0pionic acid. Double and triple bond are represented by the symbols '=' and '#'. Ring closure labels are used to indicate connectivity between non-adjacent atoms in the SMILES.

SMILES BOND :)

SINGLE ----> -

DOUBLE ----> =

TRIPLE ----> #

AROMATIC ----> :

SMILES BRANCHES :)

CC(O)CC is 2-Butanol

OCC(C)C is iso-Butanol

OC(C)C is tert-Butanol

SMILES CHARGES :)

[H+] ..........PROTON

[OH-].......... HYDROXYL ANION

[OH3+].......... HYDRONIUM CATION

[Fe++]......... IRON(II) CATION

[NH4+].......... AMMONIUM CATION