Simplified Molecular Input Line Entry System: Difference between revisions

Revision as of 01:55, 2 August 2019

Revision as of 11:59, 11 October 2019

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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 appears inside the parentheses; {{s|1=<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.