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ChemDraw/ExcelWebinar

Sept .21, 2010

Jesse GordonCambridgeSoft Directorof Software Marketingjgordon@cambridgesoft.com(617) 309-7543Skype: jessegordon

Jesse GordonCambridgeSoft Directorof Software Marketing

(617) 309-7543Skype: jessegordon

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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New version ChemDraw/Excel 12.0.2

• CambridgeSoft has released a new version of ChemDraw/Excel with a new set of features that make it one of the most powerful tools on the market for manipulating chemical lists

• If you already own a ChemDraw 12 license that includes ChemDraw/Excel and would like to download the new release from the Cambridgesoft Support page:

http://www.cambridgesoft.com/services/DesktopSupport/Downloads/

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New version ChemDraw/Excel 12.0.2

http://www.cambridgesoft.com/services/DesktopSupport/Downloads/

Open the Windows Add/Remove Programs control panel. If you have any ChemDraw/Excel patches already listed, please

uninstall them first. Next, download and unzip the installer. Once unzipped, run the

CambridgeSoft_ChemDraw_For_Excel_Patch_12.02.msi file to start the installation.

This installer should replace the necessary files if you had a previous 12.0 Excel installation

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ChemBioOffice Applications- The Desktop Productivity Suite for Scientists

The ultimate chemistry & biology suite, designed to meet the needs of both chemists and biologists

• ChemBioDraw Ultra 12.0• ChemBio3D Pro • ChemFinder/BioViz Pro with support for Oracle• MestReC Std • ChemScript Pro• ChemDraw/Excel • CombiChem/Excel • ChemDraw & Chem3D ActiveX Pro Plugins & Controls• ChemINDEX (Index, RXN, NCI & AIDS)• 1-year subscriptions to ChemACX and ePub

• BioAssay Ultra• Inventory Ultra • E-Notebook Ultra • Ashgate Drugs and reference databases• ChemACX and Database HotLink

Chem

BioViz Ultra Suite

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Getting started in Excel:the ChemDraw add-in

• On Excel's "Tools" menu, select "Add-ins" and turn on ChemOffice or ChemDraw.

• In Excel-2003, chemically-intelligent spreadsheets include a menu item like "ChemOffice12" right next to the "Window" menu.

• In Excel-2007, “ChemOffice12” is next to the “Add-Ins” tab• To create chemical spreadsheets, use menu item:

"New ChemOffice Worksheet" instead of "File > New > Worksheet“ or “Home > Insert > Sheet”

• To identify chemical spreadsheets, the Excel worksheet name is "ChemOffice1" instead of "Sheet1".

• When using chemical spreadsheets, molecular structures are embedded within cells, instead of "floating" above cells.

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Converting from version 11to version 12

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• Add chemical structures and other data from ChemDraw, MDL SDFiles or a ChemFinder database to an Excel spreadsheet

• Convert Names or SMILES Strings to Structures• Search using the same search features as ChemFinder• Perform calculations on chemical structures• Combinatorial Chemistry within Excel

- Automatic Generation of Product Lists

Chemical Intelligence within Excel- Chemical calculations on Multiple Structures

ChemDraw/Excel ISSTRUCTURE ISREACTION CHEM.FORMULA CHEM.MOLWEIGHT CHEM.NUM.HBAACCEPTORS CHEM.NUM.HBDONORS CHEM.SMILES CHEM.COMPOSITION CHEM.NUM.ATOMS

Property FunctionLogP CHEMPROP.LOGPMolar Refractivity CHEMPROP.MRHenry’s Law Constant CHEMPROP.HENRY.LAW.CONSTANTBoiling Point CHEMPROP.BOILINGFreezing Temperature CHEMPROP.FREEZINGCritical Temperature CHEMPROP.CRITICAL.TEMPCritical Pressure CHEMPROP.CRITICAL.PRESSURECritical Volume CHEMPROP.CRITICAL.VOLUMEHeat of Formation CHEMPROP.HOFGibbs Free Energy CHEMROP.GIBBSIdeal Gas Thermal Capacity CHEMPROP.IDEAL.GAStPSA CHEMPROP.TPSA

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ChemDraw for Excel- Store & Organize Chemicals in Excel -

ChemDraw for Excel Add-In

Chemically active

structure

Substructure search available

utilizing ChemDraw

toolbar

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Additional Features- ChemDraw for Excel -

• Compatible with Microsoft Office 2007

• New Interface• New Property Window• Floating Dialog Box• .NET Add-in• New Context Menu

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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Add, Load, Paste, or Import

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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Import from SDF

• SDFile from ChemBioFinder

• From MS-Access, SQL-Server, or Oracle database

• From online ChemBioFinder.com databases

• Direct synch with ChemBioFinder

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Import from SDF

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Interface from ChemBioFinder

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Interface from ChemBioFinder.com

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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Expand Generic Structurethen save as SDF

• ChemDraw expands generic structures…

• … then save as SDFile• Then import into ChemDraw/Excel

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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Structure-to-Name

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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Common names andsemi-empirical name conversions

adamantaneAndrosteroneazobenzeneCaffeineCamphorIndolemorphine5-m-sulfophenylisoxazolium hydroxide, inner salt18-crown-6GlucoseD-CysteineL-Cysteineferric sulfateferrous chloride

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Common names andsemi-empirical name conversions

adamantaneAndrosteroneazobenzeneCaffeineCamphorIndolemorphine5-m-sulfophenylisoxazolium hydroxide, inner salt18-crown-6GlucoseD-CysteineL-Cysteineferric sulfateferrous chloride

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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• Add chemical structures and other data from ChemDraw, MDL SDFiles or a ChemFinder database to an Excel spreadsheet

• Convert Names or SMILES Strings to Structures• Search using the same search features as ChemFinder• Perform calculations on chemical structures• Combinatorial Chemistry within Excel

- Automatic Generation of Product Lists

Chemical Intelligence within Excel- Chemical calculations on Multiple Structures

ChemDraw/Excel ISSTRUCTURE ISREACTION CHEM.FORMULA CHEM.MOLWEIGHT CHEM.NUM.HBAACCEPTORS CHEM.NUM.HBDONORS CHEM.SMILES CHEM.COMPOSITION CHEM.NUM.ATOMS

Property FunctionLogP CHEMPROP.LOGPMolar Refractivity CHEMPROP.MRHenry’s Law Constant CHEMPROP.HENRY.LAW.CONSTANTBoiling Point CHEMPROP.BOILINGFreezing Temperature CHEMPROP.FREEZINGCritical Temperature CHEMPROP.CRITICAL.TEMPCritical Pressure CHEMPROP.CRITICAL.PRESSURECritical Volume CHEMPROP.CRITICAL.VOLUMEHeat of Formation CHEMPROP.HOFGibbs Free Energy CHEMROP.GIBBSIdeal Gas Thermal Capacity CHEMPROP.IDEAL.GAStPSA CHEMPROP.TPSA

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Calculate structural & physicochemical properties

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Calculate structural & physicochemical properties

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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Substructure search

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Chemical queries

• Tanimoto similarity search:- Percent similarity- Sort by similarity percent

• Structure search:- Markush structures- Stereospecific searches- Variable topology search

• Anything that can be drawn in ChemDrawcan be used as search criteria.

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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R-Group analysis

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ChemDraw /ExcelWebinar Outline

• Where ChemDraw/Office fits in• Add single structures to a spreadsheet• Import multiple structures as SDFiles• Expand Generic Structure & combinatorial library • IUPAC name of a list of structures• Common names converted into structures• Calculate structural & physicochemical properties• Substructure & similarity searches • R-Group analysis• Export into standard formats & ChemBioFinder

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Export to ChemBioFinder

X

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ChemDraw/ExcelWebinar

Sept .21, 2010

Jesse GordonCambridgeSoft Directorof Software Marketingjgordon@cambridgesoft.com(617) 309-7543Skype: jessegordon

Jesse GordonCambridgeSoft Directorof Software Marketing

(617) 309-7543Skype: jessegordon