Tuesday, October 12, 2010

Simplified Molecular Input Line Entry Specifications (SMILES)

Continue from the previous post, here we will discuss about Structure mode. Below is the screen for the structure mode in ChemSketch.


The structure mode can be used to draw molecules. Below is the tutorial that I have done regarding to this problem.






Apart from can be used to draw molecules, it also come with SMILES notation. To see more example of SMILES you can click here.

Below also some of the example of SMILES.

Ethanol CCO
Acetic acid CC(=O)O
Cyclohexane C1CCCCC1
Pyridine c1cnccc1
Trans-2-butene C/C=C/C
L-alanine N[C@@H](C)C(=O)O
Sodium chloride [Na+].[Cl-]
Displacement reaction     C=CCBr>>C=CCI

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