SMILES

SMILES (Simplified Molecular Input Line Entry System) is a line notation (a typographical method using printable characters) for entering and representing molecules and reactions.

SMILES supports all elements in the periodic table. An atom is represented using its respective atomic symbol. Upper case letters refer to non-aromatic atoms; lower case letters refer to aromatic atoms.

c1ccccc1  is Benzene (aromatic compounds) 

C1CCCCC1 is Cyclohexane (aliphatic or non-aromatic compound)

 

Slide 2

Single, double, triple, and aromatic bonds are represented by the symbols -, =, #, and :, respectively.

single	-
double	=

Slide 3

Configuration around double bonds is specified by the characters / and \ which are "directional bonds" and can be thought of as kinds of single or aromatic (eg. default) bonds.

Slide 4

Slide One SMILES notation
C=CC\C=C\O
CCN(CC)CC
CC(C)C(=O)O
CC(C)C(CCC)C(CCC)C=C

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Happy SMILING!