Traveling Miles Across the Internet InChI by InChI Antony Williams

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Traveling Miles Across the Internet InChI by
InChIAntony Williams
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The InChI Resolver
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InChI Resolver Beta Release

• March 21st 2009
• http//inchis.chemspider.com

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Resolve A Structure from a Text String

• Input a SMILES String, an InChIString or InChIKey
  (all forms accepted StdInChIs, StdInChIKeys etc)

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Structure Provided

• If a matching structure is found then it will be
  displayed with molecular properties, other
  identifiers and a link to ChemSpider to view
  other information

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Suppress Hydrogen Atoms
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Click on the 3D Tab to view in JMol

• Display 3D, download molfile or SDF file and Zoom
  by clicking on the appropriate tab

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Find Structures With a Matching Skeleton

• To find all structures based on skeleton paste
  the first part of the InChIKey into the Search Box

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Generate InChIs

• Convert SMILES, molfiles, SDF, CML, or CDX to
  various flavors of InChI

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Draw a Structure Thanks Symyx! (Beta release)
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Resulting InChIs
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Various Settings of InChIs are Defined
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Web Services Are Available
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Resolved Structures Linked to ChemSpider When
Related Data are Available
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ChemSpider Resources One Click Away
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Coming SoonLinked Articles
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Future InChIKey Resolution

• InChIKeys are hashes and cannot be reversed to
  structures
• The deposition of InChIKeys ONLY without the
  structure itself is of course feasible
• InChIKey resolution to DOIs, Internal database
  IDs and private collections is feasible