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Simplified Molecular Input Line Entry System: Difference between revisions

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=== Branching ===
Branches are described with parentheses, as in <code>CCC(=O)O</code> for [[propionic acid]] and <code>FC(F)F</code> for [[fluoroform]]. The first atom within the parentheses, and the first atom after the parenthesized group, are both bonded to the same branch point atom. The bond symbol must appear inside the parentheses; outside (Ee.g.: <code>CCC=(O)O</code>) is invalid.
 
Substituted rings can be written with the branching point in the ring as illustrated by the SMILES <code>COc(c1)cccc1C#N</code> ([https://web.archive.org/web/20130522091354/http://www.daylight.com/daycgi/depict?434f6328633129636363633143234e see depiction]) and <code>COc(cc1)ccc1C#N</code> ([https://web.archive.org/web/20130522074308/http://www.daylight.com/daycgi/depict?434f6328636331296363633143234e see depiction]) which encode the 3 and 4-cyanoanisole isomers. Writing SMILES for substituted rings in this way can make them more human-readable.
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