ChemSpider Sitemap

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  • Home

    Main homepage

  • About us

  • Simple

    Search on Synonym, InChIKey, InChIKey (skeleton), SMILES, InChI, Registry. Input e.g. benzene, c1ccccc1, InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H, 236 (same as /SimpleSearch.aspx).

  • Structure

    Search for a compound or compounds including a specified substructure. Options for exact match, tautomers, skeleton or isomers. Input: Convert from Name, SMILES or InChI; Load from MOL, SDF, CDX, SKC, GIF, JPG, PNG, TIFF; Draw in ACD/Labs SDA or Symyx Jdraw.

  • Advanced

    Combined search by Structure, Identifier, Elements, Properties, Calculated Properties, Data Source and/or LASSO similarity. Input e.g. bromine must be present and carbon must not be present, molecular weight <=100.

  • History

    Shows all searches (with links to their results) performed within the last day.

  • Browsing

    Various sets of compounds and articles

    • Data Slices

      Links to various sets of ChemSpider compounds e.g. chemical elements, and crystal slides

    • Molecules of Interest

      Shows various molecules of interest.

    • Spectra

      Shows all spectra and can be filtered on.

  • Web APIs

    Online calculations and web services

    • Predict Properties

      Generate properties of a compound specified from input: Convert from Name, SMILES or InChI; Load from MOL, SDF, CDX, SKC, GIF, JPG, PNG, TIFF; Draw in ACD/Labs SDA or Symyx Jdraw. Input e.g. benzene, c1ccccc1, InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H.

    • InChI

      Services to manipulate InChI strings and InChIKeys: CSIDToMol, InChIKeyToCSID, InChIKeyToInChI, InChIKeyToMol, InChIToCSID, InChIToSMILES, IsValidInChIKey, MolToInChI, MolToInChIKey, SMILESToInChI. Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx).

    • InChI Demo

      Replaced by /Inchi.asmx. Main page summarising all ChemSpider InChI services. Links to service pages and documentation.

    • OpenBabel

      Openbabel webservice to convert 'what' stuff from 'fromFormat' to 'toFormat' (formats listed in http://openbabel.org/wiki/List_of_extensions) - does not require a security token. Input e.g. what 'InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H'; fromFormat 'InChI'; toFormat 'smiles' to get result 'c1ccccc1'.

    • OpenBabel Demo

      Replaced by /OpenBabel.asmx. Uses openbabel to convert 'what' stuff from 'fromFormat' to 'toFormat' with nice user interface to specify from and to format. With MSVisual Studio 2005 demo application available for download.

    • Search

      Services to perform various searches (AsyncSimpleSearch, CSID2ExtRefs, GetAsyncSearchResult, GetAsyncSearchStatus,GetCompoundInfo, GetCompoundThumbnail, GetRecordDetails, GetRecordImage, Mol2CSID, SimpleSearch, SimpleSearch2IdList). Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx).

    • Search Demo

      Replaced by /Search.aspx. Searches by Systematic Name, Synonym, Trade Name, Registry Number, SMILES or InChI. With MSVisual Studio 2005 demo application available for download.

    • MassSpec API

      Web services for mass spectrometry (GetCompressedRecordsSdf, GetDatabases, GetExtendedCompoundInfo, GetExtendedCompoundInfoArray, GetRecordMol, GetRecordsSdf, SearchByFormula, SearchByFormula2, SearchByFormulaAsync, SearchByMass, SearchByMass2, SearchByMassAsync). Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx).

    • MassSpec API Demo

      Replaced by /MassSpecAPI.asmx. Web services for mass spectrometry (GetCompressedRecordsSdf, GetDatabases, GetExtendedCompoundInfo, GetExtendedCompoundInfoArray, GetRecordMol, GetRecordsSdf, SearchByFormula, SearchByFormula2, SearchByFormulaAsync, SearchByMass, SearchByMass2, SearchByMassAsync). Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx). Input e.g. Formula=C6H6; mass=78 and range=5; dbs=PubMed.

    • Spectra

      Web services for spectra (GetAllSpectraInfo, GetCompoundSpectraInfo, GetSpectrumInfo). Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx).

  • Record page

    Summary of the information that can be found on record pages

    • Inherent Properties

      Shows structure image and inherent properties of a compound such as molecular weight, formula, systematic name etc.

    • Data sources

      Associated data sources and commercial suppliers

    • Wikipedia article(s)

      Snippet and a link out to related wikipedia page

    • Patents

      Links out to various online patent databases such as USPTO, EPA, JP etc.

    • Articles

      Links out to various online resources such as RSC Journals, RSC Books, Google Scholar, Microsoft Academic Search etc.

    • Identifiers

      Compound's names and synonyms and database IDs

    • Description

      Arbitrary text information associated with compound

    • Properties

      Properties predicted by ACD/Labs software, EPISuite properties, ChemAxon predicted properties, experimental properties etc.

    • MESH classification

      Medical Subject Headings classification

    • SimBioSys LASSO

      LASSO (enzyme activity) properties.

    • DailyMed

      Summary information and links out to DailyMed drug database

    • Spectra

      Associated spectra

    • Images

      Shows Compound information: Images.

    • CIFs

      Shows Compound information: CIFS.

    • Curation

      Feedback from users and follow-ups from curators (only visible to registered users).

  • Help

    Various help pages

  • Information

    Contact information, privacy policy etc.

  • InChI resolver

    InChI resolver menu

    • Home

      homepage for InChI resolver (with examples)

    • Resolver

      Input InChI, InChIKey or SMILES with which to search ChemSpider with. Input e.g. InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H, UHOVQNZJYSORNB or c1ccccc1.

    • Generator

      Input SMILES, load structure file (.mol, .sdf, .cml or .cdx) or draw structure to generate SMILES, molecular formula, molecular weight, and InChI. Input e.g. c1ccccc1.

    • Configurations

      Description of which InChI code version is being used.

    • News

      News about InChI resolver developments.

    • Help

      Powerpoint describing what the InChI resolver can do.

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