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Archive for the ‘Help’ Category

ChemSpider

08 Nov 2013

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:

Name (trivial, trade, systematic)
Chemical structure / substructure
Identifier (SMILES, InChI)
Properties

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

31 Oct 2013

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

21 Oct 2013

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 (pK_a, 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:

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SPRESIweb webinar

05 Aug 2013

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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ACD/Labs I-Lab Webinar and Tutorials

12 Jul 2013

Many thanks to Richard Lee of ACD/Labs for giving an informative webinar on ACD/Labs I-Lab.

Three additional ACD/Labs I-Lab tutorials covering NMR Spectra Prediction and Databases, Names from Structures and Physicochemical Property Prediction can also be found on the CDS YouTube Channel.

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Rescheduled: ACD/Labs Webinar to Present Overview of I-Lab Technology – Tues 2nd July, 4pm

27 Jun 2013

This is the first of a series of webinars to provide an overview of the various systems and databases served up via the National Chemical Database Service. We will initiate this series with an overview of Advanced Chemistry Development’s I-Lab solution. I-Lab provides access to a series of prediction modules (NMR, PhysChem properties, Nomenclature generation etc.) as well as a number of structure searchable databases for NMR, physchem properties, toxicity properties etc.

The webinar will be at 4pm UK time on Tuesday 2nd July 2013, and will be recorded and made available later for those who register for the webinar

You must register for the webinar. Please register using the link below, and you will receive the connection details by return.

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Chemical Database Service Blog

Archive for the ‘Help’ Category

ChemSpider

Available Chemicals Directory

Chemicalize

SPRESIweb webinar

ACD/Labs I-Lab Webinar and Tutorials

Rescheduled: ACD/Labs Webinar to Present Overview of I-Lab Technology – Tues 2nd July, 4pm

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