ChemSpider Sitemap

You are not currently logged in. The sitemap below only includes pages visible to everyone or to specific roles such as Administrators, Alpha Testers, Beta testers, Curators, Depositors, Master Curators, where indicated. Login to view any pages restricted to roles that you belong to.

  • 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.

  • 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. 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.


Advertisement