Cambridge Structural Database – Software and Data Updates

The newest version of the Cambridge Structural Database (CSD), Version 5.35 is now available via WebCSD, X-Windows and the Remote Desktop Connection. Register here.

The CSD 2014 release contains 658,007 entries, an increase of 43,675 on the 2013 release. For more information, see the release notes.

Updates to the software to query and analysis CSD data are now available via X-Windows and the Remote Desktop:

Mercury 3.3

  • Data Analysis usability enhancements
  • 3D view enhancements
  • Packing Feature and Molecule Overlay bug-fixes
  • Copy from Mercury’s More Info 2D Diagram to many packages (including Microsoft Office)
  • Hydrogen Bond Propensity Tool enhancements

Mercury 3.3.1

  • 62 more entries are now available in the teaching subset.
  • Can now measure the distance to a plane.
  • Improvements to the usability of the Data Analysis Tool’s interface when handling descriptors.
  • Hits are now automatically loaded into the Data Analysis Tool when clicking on Spreadsheet after a packing feature search has been run.
  • After changing the Picking Mode, the Edit Structure dialog can now be used.
  • Issues with wrongly oriented labels when outputting with POV-Ray, and displaying Angle and Torsion tabs in the More Info dialog have been corrected.

    ConQuest 1.16

    • Searches can now be restricted to noncentrosymmetric or centrosymmetric space groups

    DASH 3.3.2

    • DASH is now available via the CSD Remote Desktop
    • DASH is a package for solving crystal structures from powder diffraction data. More information can be found here.

    Mogul 1.6.1

    • The speed of searches has been improved.

    The newest versions of IsoStar and Mogul have also been installed.

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    DETHERM

    DETHERM is one of the largest thermophysical databases in the world and contains:

    • 4,200,000 data sets
    • 129,500 mixtures
    • 38,850 pure compounds

    The data present in DETHERM is broadly classed as thermophysical and encompasses:

    • Phase equilibrium data (activity coefficients, gas solubilities)
    • Azeotropic data
    • Excess properties (enthalpies, heat capacities, volumes)
    • Pure component properties
    • Caloric and acoustic properties
    • Electrochemical properties
    • Pressure-Volume-Temperature (PVT) properties
    • Transport properties
    • Surface properties
    • Thermal conductivities
    • Viscosities
    • Solubilities
    • Diffusion Coefficients
    • Eutectical Data

    A factsheet with more information about DETHERM can be downloaded here:

    DETHERM

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    Inorganic Crystal Structure Database

    The Inorganic Crystal Structure Database (ICSD) is a database of:

    • 160,000 inorganic crystal structures
    • 1,700 crystal structures of elements

    The crystal structures present in the ICSD are taken from:

    • 1,900 periodicals
    • Records from 1913 – present

    Each inorganic crystal structure features additional information:

    • Structural formula
    • Space group
    • Unit cell
    • Cell parameters and cell volume
    • Experimental details (pressure, temperature, powder/single crystal)
    • Bibliographic information

    A factsheet with more information about the Cambridge Structural Database can be downloaded here:

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    Cambridge Structural Database

    The Cambridge Structural Database (CSD) is a collection of >600,000 small-molecule organic and organometallic crystal structures that can be visualised and downloaded using a host of software applications, including:

    WebCSD: A browser-based interface to the CSD data

    ConQuest: For searching and retrieving CSD data

    Mercury: A range of 3D structure visualisation tools

    The 3D crystal structures which make up the CSD are derived from the published literature and directly deposited data. Each structure is validated and cross-checked by experts to ensure the CSD remains a highly curated database.

    WebCSD allows searching and visualisation of the CSD within a web browser. 3D structures can be exported in *.cif, *.sdf or *.mol2 format.

    Search the CSD by:

    • Structure / substructure
    • Reduced cell
    • Structural similarity
    • Bibliographic information, compound name

    A factsheet with more information about the Cambridge Structural Database can be downloaded here:

    CSD

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    ChemSpider

    ChemSpider is an online chemical structure database of over 29 million structures from more than 440 data sources. ChemSpider builds on the collected sources by adding additional properties and data, and links back to original data sources.

    ChemSpider can be searched by:

    ChemSpider SyntheticPages is a free database of practical procedures for research workers in synthetic chemistry, written by chemists for chemists. Alongside the synthetic procedure you will find trouble-shooting tips, frequently encountered problems with syntheses and comments on repeatability and scalability.

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    Available Chemicals Directory

    The Available Chemicals Directory is an online database of commercially available chemicals that can be searched by structure. Pricing and supplier information can be found for 3.2 million unique chemical compounds from over 800 suppliers, and is updated monthly.

    The Available Chemicals Directory gives information on:

    • Chemical supplier
    • Catalogue number
    • Quantity available
    • Purity
    • Price

    A factsheet with more information about Available Chemicals Directory can be downloaded here:

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    ARChem

    ARChem is an online tool for the retrosynthesis of organic molecules. It allows the user to:

    • Generate ideas for a total synthesis of a target molecule
    • Propose synthetic routes from compound A to compound B
    • Look at the possibilities from commercially available starting materials
    • Suggest alternative synthetic routes and strategies
    • Investigate material costs and yields for a reaction

    ARChem uses reaction databases to derive synthetic rules which inform the retrosynthetic analysis of a target molecule. The search generates full synthetic schemes, rather than individual steps, and tools are provided to apply constraints and thresholds in terms of yield, price and economy.

    The results of a search can be analysed and filtered:

    • Optionally designate breakable and unbreakable bonds
    • Pick starting materials to be used
    • Set synthetic depth
    • Filter by starting material cost

    Watch an introductory webinar to ARChem here.

    A factsheet with more information about ARChem can be downloaded here:

    ARChem factsheet

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    Chemicalize

    Chemicalize is a public web resource which identifies chemical structures in webpages, pdf files and other text using ChemAxon’s Name to Structure parsing and indicates their prevalence. Chemical structures mentioned can be downloaded as .mrv, InChI (.csv), .sdf, SMILES (.smi) or .name, and used as starting points for property calculations and further searches.

    Chemicalize also make structure-based predictions:

    • IUPAC name
    • Partioning data
    • Microspecies
    • Protonation properties (pKa, isoelectric point)
    • Charge characteristics (polarisability, electronegativity)
    • Geometric analysis: polar/molecular surface area
    • Hückel analysis
    • Lipinski analysis

    Watch an introductory webinar to Chemicalize here.

    A factsheet with more information about Chemicalize can be downloaded here:

    Chemicalize fatsheet

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    SPRESIweb

    SPRESIweb is the online interface to the SPRESI structure and reaction database of 5.62 million compounds and 4.34 million reactions. Parameters that can be searched for include:

    • Chemical structure
    • Chemical reaction
    • Bibliographic information
    • Reaction conditions / name
    • Reaction similarity
    • Catalyst
    • Solvent
    • Yield
    • Physicochemical property

    The data searchable via SPRESIweb has been collected by the All-Union Institute of Scientific and Technical Information of the Academy of Sciences in the USSR (VINITI) and the German Zentrale Informationsverarbeitung Chemie in Berlin (ZIC) since 1974.

    SPRESIweb allows the Synthesis Tree Searched to retrieve reaction trees to or from a given target molecule. A database of over 600 named reactions is also accessible via SPRESIweb, giving real-life experimental examples of classic literature reactions.

    Watch an introductory webinar to InfoChem’s SPRESIweb here.

    A factsheet with more information about SPRESIweb can be downloaded here:

    SPRESIweb

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    ACD/I-Lab

    ACD/I-Lab is an online structure-based prediction engine which calculates physicochemical properties and NMR spectral information. Databases of many properties and spectra can also be searched.

    ACD/I-Lab allows the user to:

    • Predict and search databases of NMR spectra (1H, 13C, 15N, 19F, 31P), chemical shifts and coupling constants
    • Predict and search databases of physicochemical properties (logP, pKa , solubility)

    Predictions are made using algorithms developed by ACD/Labs, based on chemical structures entered by:

    • Searching the chemical dictionary of >36,000 names and >8,900 chemicals
    • Drawing into the I-Lab interface or pasting a structure from ACD/ChemSketch
    • Uploading a molecular structure file (.mol, .skc, .cdx, .sk2)
    • Typing or pasting a SMILES string

    Watch an introductory video to ACD/I-Lab here.

    A factsheet with more information about ACD/I-Lab can be downloaded here:

    ACD/I-Lab

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