CS ChemDraw 8'0

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CS ChemDraw 8.0
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CS ChemDraw 8.0 One tool, many uses
Drawing pictures
CS ChemDraw
Entering structural data
Analyzing chemical structures
8.0
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Drawing pictures

• ChemDraw allows you to draw pictures
• Quickly
• Accurately
• Following specific drawing conventions
• With high-quality output
• Most common use of ChemDraw

CS ChemDraw
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New in 8.0!
Pro
Ultra
Std
Floating periodic table
Win
Mac

• Easily view standard periodic table
• Click on element, then click on atom to add
  atom label
• Expand table for lots more data about each
  element

CS ChemDraw
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New in 8.0!
Pro
Ultra
Std
Floating character map
Win
Mac

• Easily type any character
• Ideal for infrequently-used Greek characters
  and math symbols
• Shrinks to show only most-recently-used
  characters to save space on screen

CS ChemDraw
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New in 8.0!
Pro
Ultra
TLC Plate tool
Win
Mac

• Easily create diagrams showing the result of
  Thin Layer Chromatography (TLC) experiments

CS ChemDraw
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New in 8.0!
Pro
Ultra
Reaction layout
Win
Mac

• One-click command to standard the alignment
  and spacing of a chemical reaction

CS ChemDraw
Before
After
8.0
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New in 8.0!
Pro
Ultra
Std
Structure perspectives
Win
Mac

• Rotate objects so that they appear to be out
  of the plane of the paper

CS ChemDraw

• Still a 2D representation, but an easier way
  to add the illusion of the third dimension

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New in 8.0!
Pro
Ultra
Std
More attachment point depictions
Win
Mac
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Entering structural data

• ChemDraw is used as a tool to enter data for
• ChemFinder
• E-Notebook
• ChemOffice WebServer
• Other WWW servers
• MDL ISIS databases
• CAS STN or SciFinder databases
• Corporate registration systems
• many more!
• The goal is accurate chemical data transferred
  to other applications

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Pro
Ultra
Foreign file formats
Win
Mac

• MDL MolFile
• MDL RxnFile
• MDL RgFile
• ISIS/SKC
• ISIS/TGF
• SMILES
• SMARTS
• Excellent integrity of data when transferring
  structures between various file formats

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Pro
Ultra
Std
Accurate chemical data
Win
Mac

• ChemDraws philosophy If a chemist
  can understand, then ChemDraw should
  understand
• Recognize nicknames (Ph, etc.)
• Interpret complex, contracted atom labels
• Interpret multiline, branching reactions
• Interpret brackets chemically
• Interpret different forms of aromaticity
• The user should be able to draw what makes
  sense to them, without further training, and
  have it just work

CS ChemDraw
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New in 8.0!
Pro
Ultra
3D query properties
Win
Mac

• Specify 3D constraints between objects
• For searching databases of 3D structures

CS ChemDraw
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Analyzing chemical structures

• ChemDraw is used to generate new chemical data
• Simple structural analyses (formula, weight,
  etc.)
• Physical properties (boiling point, ClogP, etc.)
• Chemical name from structure
• Structure from chemical name
• 1H NMR
• 13C NMR
• The goal is to discover chemical data

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Pro
Ultra
Std
Simple structural analyses
Win
Mac

• Formula
• Exact mass
• Molecular weight
• Isotope distribution patterns
• Elemental analysis
• All properties calculated and updated in real
  time as structures are drawn

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New in 8.0!
Pro
Ultra
Mass fragmentation tool
Win
Mac

• Drag lines across bonds to investigate possible
  fragmentation patterns

CS ChemDraw
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Improved in 8.0!
Ultra
1H NMR prediction
Win
Mac

• Calculate predicted 1H NMR spectrum
• In 8.0, now includes splitting patterns

7.0
CS ChemDraw
8.0
8.0
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Improved in 8.0!
Ultra
13C NMR prediction
Win
Mac

• Calculate predicted 13C NMR spectrum
• In 8.0, standard deviation reduced from
  4.4-5.0 ppm to 2.7-2.8 ppm

CS ChemDraw
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Ultra
Chemical name from structure
Win
Mac

• Find the systematic name for most organic
  structures
• Can generate names for about 80 of structures
• Feature was present in 7.0, but rewritten in 8.0
  with many enhancements, including CIP
  stereochemistry

CS ChemDraw
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Improved in 8.0!
Ultra
Structure from chemical name
Win
Mac

• Enter a systematic name, have structure drawn
  for you
• Can generate structures for 70-90 of names
• Can generate structures even for
  non-systematic names
• In 8.0, corrects typos as well!

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Recent history

• ChemDraw 4.5
• Plugin
• ChemNMR
• ChemProp
• Reactions

• ChemDraw 5.0
• Spectra
• NameStruct
• AutoNom

• ChemDraw 6.0
• Multiple pages
• CIP Stereochemistry
• Online menu
• Chemical warnings

CS ChemDraw

• ChemDraw 7.0
• Floating windows
• Tables
• Polymers
• Atom numbering
• Per-object drawing settings

• ChemDraw 8.0
• Rewritten StructName
• Floating periodic table
• Floating character map
• 1H NMR with splittings
• More accurate 13C NMR
• 3D queries
• Mass fragmentation tool

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System requirements(for application or plugin)

• Windows 98 Windows NT 4.0 Windows 2000
  Windows Me Windows XP
• 32 MB of RAM (64 MB recommended)

• MacOS 9.x MacOS X 10.1 or later
• 32 MB of RAM (64 MB recommended)

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Browser requirements(for plugin)

• Windows Internet Explorer 5.x Internet
  Explorer 6.x Netscape 6.2.x Netscape 7.x
  Mozilla 1.x

• Macintosh Netscape 7.0.x Mozilla 1.0.x
  Mozilla 1.1.x Mozilla 1.2.x
• Mac OS X version of the browser required,
  even when running on OS 9

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Questions? Comments?

• We like feedback!

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CS ChemDraw 8.0
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Tips and tricks Hotkeys

• Point to atom, press key
• 1-key atom labels!
• Correct number of hydrogens, automatically
  updated
• Fewer errors
• Enter arbitrary text
• Apostrophe add atom number
• Point to bond, press key
• Change bond order
• Point to any object, press key
• Backspace delete the object

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Tips and tricks Hotkeys, II

• Hotkeys are fully editable and customizable
• Can include formatting (bold, superscript, etc.)
• Can change the active tool
• much more

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Tips and tricks Chemical warnings

• Find possible errors before they are passed on
• Data integrity is important
• Corporate registration systems
• Further chemical property analysis

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Tips and tricks Context menu

• Right-click on any object, get relevant options

CS ChemDraw

• atom

• bond

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Tips and tricks Tear-off toolbars

• Many drawing tools

• Predefined and custom templates

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Tips and tricks CIP Stereochemistry

• Determine accurate stereochemical descriptors

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CS ChemDraw 8.0