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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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

Updates to ACD/I-Lab have been implemented, improvements include:

  • Zooming feature for 1H and 13N NMR predicted and literature spectra
  • Reports exportable as PDFs
  • Image resizing in chemical structure
  • Searching of 13C then 1H NMR database
  • Copy and pasting

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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Peter Scott announced as the Chair of the National Chemical Database Service Advisory Board

We are pleased to announce Professor Peter Scott of the University of Warwick as the Chair of the National Chemical Database Service (NCDS) Advisory Board. The purpose of the Advisory Board is to oversee the management and use of the Service, in addition to reviewing performance and strategy. The Advisory Board consists of independent representatives from the UK chemistry research community, EPSRC and UK libraries. We are delighted to welcome Peter as the new Chair.

Professor Peter Scott FRSC is a Professor of Chemistry and Deputy Head of Faculty of Science at the University of Warwick. Peter’s research interests lie in the field of metallo-organic chemistry. His group works on designing self-assembling chiral systems, and investigating their use for medical applications and as catalysts for enantioselective transformations of organic molecules. His group also synthesises and characterises molecular materials and polymers, and collaborates with biologists and material scientists.

Peter received his BSc at the University of Salford before completing his DPhil at the University of Oxford. Postdoctoral positions at the Universities of Konstanz and Sussex were followed by his appointment as a Lecturer in Chemistry at the University of Sussex. Peter moved to Warwick in 1997.

“What is the most exciting aspect of the National Chemical Database Service?”

If the RSC NCDS can integrate sources of data in such a way as to make them useful to chemists, rather than just database experts, then it will create a step change in its utility for chemical sciences research. A good example of this is ChemSpider which from a chemical structure presents us, for free, with an integration of data sources that is bigger than the sum of the parts. As a synthetic chemist I am also excited about micropublication and the idea of crowdsourced improvement of existing literature data and protocols via mechanisms such as ChemSpider SyntheticPages and ChemSpider Reactions. Finally, if the RSC can provide leadership to the UK and world chemistry community in the integration of data sources, such as ELNs, then that will be a famous achievement.

“…and how does this relate to the future of the Service?”

The RSC has set out the vision and strategy, and is rolling out the programme. At the core of this for me is useability and – importantly – engagement and contribution from the worldwide community of chemists and other scientists. I think that in the not too distant future, the NCDS will be viewed by Members as one of the essential activities of the RSC alongside Publications, Scientific Prizes and Events.

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CrystalWorks access now available

We’re really pleased that access to the CrystalWorks system at Daresbury is now available again to those of you with existing logins to the Daresbury service. We’re working on adding access for new users and on authentication via the CDS portal, so that will be available shortly.

At present CrystalWorks covers the CDS and ICSD; CrystMet will also be included again soon, we hope.

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Chemical Database Service events around the UK – 2013

The Chemical Database Service team will be visiting universities around the UK during the remainder of 2013, as part of the RSC UK Roadshows 2013.

Do come and talk to us at the events, where we will be able to demonstrate the resources available and answer any questions you may have.

Manchester Metropolitan University
2 October Register
University of Edinburgh 28 October Register
University of Oxford 28 October Register
University of Leeds
14 November Register
University of Southampton 28 November
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Chemicalize Webinar

Thank you to Andras Stracz from ChemAxon Ltd. for presenting a webinar discussing the possibilities of Chemicalize .

Chemicalize is a public web resource developed by ChemAxon which uses name to structure parsing to identify chemical structures on webpages and other text. Chemicalize can be accessed via the Chemical Database Service

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SPRESIweb webinar

Many thanks to Valentina Eigner-Pitto from InfoChem for an excellent webinar running through the capabilities of SPRESIweb.

SPRESIweb is a structure and reaction database for organic chemists. The user can search 5.52 million molecules and 4.26 million reactions, extracted from 675,000 references and 164,000 patents covering the years 1974 – 2011.

The next CDS summer webinar, “Overview of Chemicalize from ChemAxon” will be held on the 13th August at 4pm BST. Register here.

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