ChemSpider Sitemap

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  • Home

    • Home

      Main homepage

  • About us

    • What is ChemSpider?

      Describes what ChemSpider is and does.

    • ChemSpider Blog

      Blog to cover the general directions, vision, activities, challenges and community conversations about the ChemSpider service (same as /blog/index.php).

    • Data Sources

      List of Data Sources and summary of details in table (count of compounds imported, data source name, dedicated website, date created). Links to the DatasourceDetails page, and to all compounds deposited by them.

    • The Team

      Details about the ChemSpider team.

    • Advisory Group

      Lists everyone in the ChemSpider advisor group with a description of each person.

    • Collaborators

      Outline of collaborator companies.

    • Present Sponsors

      Organisations currently supporting ChemSpider.

    • Sponsor ChemSpider

      Outlines sponsorship opportunities available.

    • Advertise

      Outlines advertising opportunities available.

  • More Searches

    Various search pages

    • Simple search

      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

      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.

    • Ligand Screening

      Finds compounds which LASSO returns as having activity greater or less than a specified value for a specified enzyme or enzyme category. Input e.g. try score >=0.95 for ACE and <=0.10 for Nuclear Hormone Receptors.

    • Chemical Elements

      Finds compounds where specified element(s) may/must/must not be present. Input e.g. try bromine must be present and carbon must not be present.

    • Intrinsic Properties

      Finds compounds by specifying Molecular Formula, Molecular Weight, Nominal, Average or Monisotopic Mass or with extra/deficient Hs or electrons. Input e.g. try molecular formula=C6H6; molecular weight and masses of various kinds around 78.

    • Predicted Properties

      Finds compounds by specifying min and/or max values of ACD LogP, ACD LogD, Rule of 5, No. of Hydrogen Bond Acceptors or Donors, No. of Freely Rotatable Bonds, Polar Surface Area, Molar Volume, Refractive Index, Boiling Point, Flash Point, Density, Surface Tension. Input e.g. try finding compounds with ACD/LogP between 1 and 2.

    • Data Slice

      Find compounds from a specified Data Source, Data Source Type or Focussed Library. Input e.g. check Royal Society of Chemistry.

    • Advanced search

      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.

    • Search 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).

  • Login

    Various login pages

    • Login

      Login with ChemSpider username and password (same as /Login.aspx).

    • Register

      Create a UserID (enter User ID, Password, Email, Subscribe to ChemSpider Blog). Same as /RegForm.aspx page.

    • Password Recovery

      Enter username and the password will be emailed to the email address stored for this user. Needs a user login for it to work.

  • 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

    • FAQ

      Frequently asked questions about ChemSpider.

    • Help

      Links to various help pages and manuals, a description of ChemSpider, Chemical Editors, InChI, SMILES.

    • Getting Started

      Overview of getting started with searching, registering with and depositing into ChemSpider.

    • Predicted Properties

      Definitions of compound properties predicted from ACDLabs.

    • Technical Notes

      Links to help guides (PDFs and HTML pages) e.g. guides to deposition, depositing, linking, structure searching etc.

    • SiteMap

      Overview of the sitemap of ChemSpider with information about how to use the various pages.

    • Structure Editors

      Extra information about structure editing programs with links to ACD and ChemSketch websites (downloads and manuals).

    • ChemSpider Blog

      Blog to cover the general directions, vision, activities, challenges and community conversations about the ChemSpider service.

  • 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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