InChIKeys are available for approximately 310,000 structures



What is an InChiKey ?

An InChiKey ( or 'hashed InChi' ) is a 25-character descriptor, which can be calculated from the connectivity table of a molecule. The advantage of an InChiKey is its compactness allowing for easy web-searches using the usual engines like google, yahoo, msn and many other.


How to generate an InChiKey for a given structure ?

There are already some conversion tools on the Internet available, alternatively the software can be downloaded here.


Which structures have been converted into InChiKeys ?

All structures from CSEARCH, SPECINFO and NMRShiftDB


How to search for an InChiKey ?


http://nmrpredict.orc.univie.ac.at/inchikeysync/XXXXXXXXXXXXXX.html,

where 'XXXXXXXXXXXXXX' must be substituted by the InChikey to be searched

Example: http://nmrpredict.orc.univie.ac.at/inchikeysync/AMQJEAYHLZJPGS.html


Which information is given on your resulting page ?

You find links to collections, where CSEARCH, SPECINFO and NMRShiftDB data are available. The information is sorted by nucleus - you immediately see, that e.g. for your query molecule the C13-NMR and F19-NMR data are available, but no P31-spectrum is within these collections.


CSEARCH is an ongoing project, what's about upgrades to the InChiKey-page ?

The pages are based on data extracted on November 7th, 2007 - updates can be expected in irregular intervals. If you dont find a particluar entry on these pages, this DOES NOT tell you, that the corresponding spectrum is not available ! It might be already available within the internal collection used for database- and software-development. It is intended to provide a mechanism for automatic upgrade in order that the pages reflect the actual situation.

This mechanism is already in place since December 12th, 2007 - therefore the InChIKey-pages will reflect the actual situation within the CSEARCH-Project !


Page written by Wolfgang(.)Robien(at)univie.ac.at
Page written on: November 19th, 2007
Page online since: November 19th, 2007
Page updated: December 12th, 2007