Subject: Re: CCL:Smiles Code

From: <[email-masked]>
Date: Mon, 5 Aug 96 17:57:17 EDT

>A friend is trying to complete a form that requests structural formulas in
>Smiles Code.  What is Smiles Code?  I made a couple of phone calls and
>searched the WWW, but no luck.

SMILES is a line notation for chemical structures.  It was developed by 
Daylight and lots of information is available from their site
(http://www.daylight.com).  Basically, single bonds are implied by default,
and hydrogens are implicit, so CCC is propane.  Branches are shown by
parentheses: CC(O)C is isopropanol.  Double bonds are equals signs: CC=CC is
2-butene.  Ring closures are shown by matching numbers: C1CCCCC1 is 
cyclohexane.  The rules get more complicated, but that's the general idea.
SMILES is a very compact way to store chemical structures in a textual
form.

CS ChemDraw Net is freely available from 
http://www.camsoft.com/chemfinder/download.html and will allow you to create
SMILES strings for most any structure you can draw.  You can use SMILES
strings to search WWW databases such as the one at 
http://chemfinder.camsoft.com (and they of course have many other non-WWW
uses as well)

What form is requiring SMILES strings?

Jonathan Brecher
CambridgeSoft Corporation
[email-masked]