smiles :)

Simplified Molecular Input Line

Entry Specifications

INTRODUCTION OF SMILES

• SMILES is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings.

• SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.

LAW OF SMILE

1) SMILES Bonds  

SINGLE*                    -

DOUBLE                    =

TRIPLE                      #

AROMATIC*              :

2) SMILES Branches

• Represented by enclosure in parentheses
• Can be nested or stacked
• Examples:    

               1) OCC(C)C is iso-Butanol
                    2) OC(C)(C)C is tert-Butanol

3) SMILES Conventions

• Avoid two consecutive left parentheses if possible
• Strive for the fewest number of possible branches
• Tautomeric bonds are not designated; enter the appropriate form

SMILES notation by using ChemSketch. :)

SMILES	Name	SMILES	Name
CC	ETHANE	[OH3+]	HYDRONIUM ION
C#N	HYDROGEN CYANIDE	[235U]	URANIUM-235
O=C=O	CARBON DIOXIDE	[2H]O[2H]	DEUTREIUM OXIDE

Click the link below for
1. SMILECAS Database Files

2. SMILES Tutorial