SymyxDraw 3.1 and InChIKeys:

In the new Symyx Draw 3.1, which can be dowloaded for free for non-commercial purpose from their website, there is a nice feature included, allowing WEB-searches directly from your drawing using the InChIKey.

In the menu 'Chemistry --> Inchi settings' you have a line named 'WebBrowserURL:'
the default value here is: http://www.google.com/search?q=%INCHI%
which performs a search using 'Google' as search engine for the variable '%INCHI%, which will be substituted by your actual string calculated from your drawing.
This command performs a search over all indexed webpages having this particular string, if you are more specifically interested in available NMR-data for your drawn molecule, simply replace the line by the following:

http://www.google.com/search?q=site:nmrpredict.orc.univie.ac.at+%INCHI%

This command performs a site-specific search over all my indexed INCHIKEY-pages, which link to the NMR-data ( follow the links to the supplier OR recall the data directly by clicking the 'WEBCSEARCH'-Logo - the NMRShiftDB data are already online, the other data are under installation).

Technical hint: I strongly recommend to click a 'Edit --> Select all' in order to force Symyx Draw to calculate the strings from your complete molecule - when you select only a part, only this part will be used to calculate the descriptors

Hope you enjoy ! Your feedback is highly appreciated !

CSEARCH Data and InChIKeys

InChIKeys are an excellent tool for identical structure searches on the web using the usual search-engines like google, yahoo, msn, etc. The architecture of the InChIKeys allows searching for two-dimensional topologies when using only the first 14 characters, whereas using the full InChIKey allows the inclusion of all additional features like stereochemistry.

Within the CSEARCH-environment all structures have been converted into InChIKeys and together with my data-exchange protocols dating back into the late '80s a collection of links has been built. Each page summarizes for a specific two-dimensional molecular topology all systems, where the corresponding C13/O17/N15/F19/P31/B11/Si29-spectrum is available.

The following systems have indexed:

CSEARCH including upcoming data
SPECINFO
CHEMGATE
NMRPredict
NMRPredict ONLINE
KnowItAll
KnowItAll Anywhere
NMRShiftDB
University of Mainz, In-house database

A total number of nearly half a million spectra from approx. 350,000 different structures has been indexed in a systematic way. The pages have already been crawled by the most important search engines.

How to make use of this 'portal of existing NMR-spectral information' ?

Generate the InchiKey for your query structure, e.g. this is "ABCDEFGHIJKLMN-ABCDEFGHIJ"; now take the first 14 characters (before the hyphen!) and construct the follwoing URL:

http://nmrpredict.orc.univie.ac.at/inchikey/ABCDEFGHIJKLMN.html

Request the corresponding page; in case this particular 'structure family' (=two-dimensional molecular topology) has C/O/N/F/P/B/Si NMR-data available in one of the above listed systems, you will get a list of links to them. In case there is no NMR-spectral information available, your http-request will be answered by a 'Page not found (404)' - error.