Thursday, 12 March 2015

Generating SMILES notation

Today, we learnt about how to generate SMILES notation by using ChemSketch application. SMILES is Simplified Molecular Input Line Entry System is a specification in a form of a line notation for describing the structure of chemical species using ASCII strings. For more info click the link below:
theory on SMILES

Molecule structures can be constructed in ChemSketch and then the SMILES notation can be generated. The following is the application of SMILES on some molecules: 

SMILESNameSMILESName
CCethane[OH3+]hydronium ion
O=C=Ocarbon dioxide[2H]O[2H]deuterium oxide
C#Nhydrogen cyanide[235U]uranium-235
CCN(CC)CCtriethylamineF/C=C/FE-difluoroethene
CC(=O)Oacetic acidF/C=C\FZ-difluoroethene
C1CCCCC1cyclohexaneN[C@@H](C)C(=O)OL-alanine
c1ccccc1benzeneN[C@H](C)C(=O)OD-alanine


Reaction SMILESName
[I-].[Na+].C=CCBr>>[Na+].[Br-].C=CCIdisplacement reaction
(C(=O)O).(OCC)>>(C(=O)OCC).(O)intermolecular esterification




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