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February 26, 2009

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ChemSpiderMan

787 hits equates to 787 Google hits so no idea how many structures? Search ChemSpider for C17H11N5 using a formula search gives you 43 hits in 0.46 seconds and each is a unique structure. Letrozole is number 5 in the list: http://www.chemspider.com/Chemical-Structure.3765.html and links to the Wikipedia article etc. using Google for those types of searches gives too much data

Arvin

Hello Tony,

The 787 hits are the total hits listed by Google and do not necessarily represent a link to a complete structure.

My next blog is going to be geared towards other Internet venues that offer search capabilities without being too specific.

ChemSpiderMan

Arvin, if you went to the structure for Letrozole here: http://www.chemspider.com/Chemical-Structure.3765.html and clicked on the Embed link (as described here: http://www.chemspider.com/blog/why-are-chemical-structures-like-youtube-videos.html) and used the structure from ChemSpider then your blog post would be linked directly to ChemSpider.

ChemSpiderMan

Good to see that you inserted the structure from ChemSpider. Please post my earlier comment so that people know about this technology. It's very enabling

Rich Apodaca

Arvin, nice post. The number of public-facing structure-searchable databases has been growing for some time:

http://depth-first.com/articles/2007/01/24/thirty-two-free-chemistry-databases

It's a great time for chemical informatics - a much-needed refocusing. The challenge will be getting these systems to talk to each other.

You might also try Google + InChI key. The interesting thing about InChI Key is that if your compound is unknown, it's very difficult, if not impossible, for a third party to learn what structure you were searching for:

http://depth-first.com/articles/2008/12/02/five-questions-about-the-inchi-resolver

ChemSpiderMan

THere are a few issues with inChiKey and that is the variation that can occur. See the presentation here: http://tinyurl.com/bpgg2m

That said...a search on the InChIkey for Letrazole does give a few hits across various databases.

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