ChemDraw and Reaxys

Webinar

Dec. 8, 2010,

Presented using ChemDraw version 12.0.2 and Reaxys version 1.0.7450

B J G dBy Jesse Gordon, CambridgeSoft Director of Software Marketing

and Christine Flemming, Elsevier Reaxys Product SpecialistElsevier Reaxys Product Specialist

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Part 1:

Basic Reaction Search Techniques

Search a functional group transformation

This demo shows how to search a functional group transformation

“Reduction of a nitro on a C sp2 in the corresponding amino function, in the presence of a chlorine atom, anywhere on the chemical structure”anywhere on the chemical structure

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Getting started: ChemDraw for Reaxys can be downloaded for free from:http://scistore.cambridgesoft.com/ScistoreProductPage.aspx?ItemID=5943

Double click the structure box to launch the default structure editor.

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Editor Plugins are available in the Reaxys download area

reaxys.com/info

Training and Support

Downloads

Please note:

You need administrative privileges to install Reaxys Structure Edi Pl IEditor PlugIns

Save the file, unzip, and run the installer

Select Your Structure Editor in ReaxysAft i t lli Ch D th R Pl i d th Ch DAfter installing ChemDraw, the Reaxys Plug-in, and the ChemDraw connection software plug-in.............select ChemDraw as your structure editor in Reaxys by doing the following:

Click the My Settings button on the button bar1 Click the My Settings button on the button bar

Click the Modify Application Settings link

Select ChemDraw by clicking the radio button. Then click the Save

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button at the bottom of your screen

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Double click the structure box to launch the default structure editor.

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CambridgeSoft ChemDraw direct window is displayed.

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Draw the needed fragments for your reactant and for your product; add an arrow.

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Hover over the reaction arrowfor reaction interpretationfor reaction interpretation

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The ChemDraw reaction is drawn in the Reaxys windowusing Reaxys style (colored heteroatoms; explicit methyl groups)11

The reactions are displayed by Reaxys ranking (best described reaction to the top)(best described reaction to the top).

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Nitro group drawn using ChemDraw standard

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The ChemDraw reaction is drawn in the Reaxys windowusing Reaxys style (colored heteroatoms; explicit methyl groups)14

Variable chain length (one through six methyl groups)and variable attachment point for chlorine

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Converted to Reaxys style for both thevariable-length chain and the variable attachment point.Note with just one substance, search criteria for product vs. reagent.16

Reaction with two variable chain lengths and two variable attachment point for chlorine

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Reaxys converts every aspect of ChemDraw drawings,with the caveat that sometimes they are not convertible!(Please report any discrepancies you need fixed to CambridgeSoft)18

Button on results page:Display further options and dataDisplay further options and data

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“Show Details” from one reactant

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“Identification” / Patent-Specific Data

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“Physical Data” details from result page

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Ch D d RChemDraw and Reaxys: End of Part 1:

Basic Reaction Search Techniques

Search a functional group

q

This demo showed how to search a functional group transformation

“Reduction of a nitro on a C sp2 in the corresponding amino function, in the presence of a chlorine atom,amino function, in the presence of a chlorine atom, anywhere on the chemical structure”

using the “Map reaction center” function

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Using ChemDraw with Reaxys: Consult the Reaxys Help File

Structure/Reaction Editors

Tips for using CambridgeSoft ChemDraw

Click Limits of Conversion for more hints

Use format:[C, N, O]

Edit ChemDraw ItemsGeneric_Nicknames.txt

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