Canonical SMILES

Molecule Tutorials - Herong's Tutorial Examples

∟Canonical SMILES

This section provides a some examples of molecule common names.

What Is SMILES? - SMILES (Simplified Molecular-Input Line-Entry System) is a specification in the form of a line notation for describing molecule structures using short ASCII strings.

The original specification of SMILES was provided by Daylight Chemical Information Systems in "SMILES - A Simplified Chemical Language" at https://www.daylight.com/dayhtml/doc/theory/theory.smiles.html.

Currently, a more formal specification is provided by Craig A. James as "OpenSMILES specification" at http://opensmiles.org/opensmiles.html.

What Is Canonical SMILES? - Canonical SMILES is a version of SMILES that follows a special algorithm to generate a unique SMILES string for each different molecule.

Here is a list of Canonical SMILES of some molecules.

Common     Canonical
Name       SMILES
------     ------
Alcohol    CCO
Aspirin    CC(=O)OC1=CC=CC=C1C(=O)O
Caffeine   CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Oxygen     O=O
Salt       Cl.Na
Soda       OC(O)O[Na]
Sugar      OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O
Water      O
...