The InChI Key has recently been released in a beta form (version 1.02) and is discussed in more detail over on the ChemSpider Blog. As of today these InChIs have been made searchable on the ChemSpider site and  our investigations have shown that there are no collisions between the InChI Keys – that is that there are no two keys which are the same but representing different structures. This is as to be expected based on other discussions.

The InChi and InChIKey for caffeine are shown below:
InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW

Stumble it!

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