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- 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.
Outline of collaborator companies.
- Present Sponsors
Organisations currently supporting ChemSpider.
- Sponsor ChemSpider
Outlines sponsorship opportunities available.
Outlines advertising opportunities available.
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.
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.
Shows all spectra and can be filtered on.
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.
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 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.
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.
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).
Various login pages
Login with ChemSpider username and password (same as /Login.aspx).
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.
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
Links out to various online patent databases such as USPTO, EPA, JP etc.
Links out to various online resources such as RSC Journals, RSC Books, Google Scholar, Microsoft Academic Search etc.
Compound's names and synonyms and database IDs
Arbitrary text information associated with compound
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.
Summary information and links out to DailyMed drug database
Shows Compound information: Images.
Shows Compound information: CIFS.
Feedback from users and follow-ups from curators (only visible to registered users).
Various help pages
Frequently asked questions about ChemSpider.
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.
Forum for discussions and feedback about ChemSpider - its use and development.
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.
InChI resolver menu
homepage for InChI resolver (with examples)
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.
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.
Description of which InChI code version is being used.
News about InChI resolver developments.
Powerpoint describing what the InChI resolver can do.