ACD/ChemSketch Version 5.0 for Microsoft Windows User’s Guide Drawing Chemical Structures and Graphical Images Win!!! See contest details inside. Advanced Chemistry Development Inc. Copyright © 1994-2001 Advanced Chemistry Development Inc. All rights reserved. ACD/Labs is a trademark of Advanced Chemistry Development Inc. Microsoft is a registered trademark and Windows is a trademark of Microsoft Corporation. PDF, Acrobat and Portable Document Formats and associated data structures and operators are copyright (c) Adobe Corporation. IBM is a registered trademark of International Business Machines Corporation. All the other trademarks mentioned within this Manual are the property of their respective owners. All trademarks are acknowledged. Information in this document is subject to change without notice and is provided "as is" with no warranty. Advanced Chemistry Development Inc. makes no warranty of any kind with regard to this material, including, but not limited to, the implied warranties of merchantability and fitness for a particular purpose. Advanced Chemistry Development Inc. shall not be liable for errors contained herein or for any direct, indirect, special, incidental or consequential damages in connection with the use of this material. Part number: G10_0308 Table of Contents 1. Introduction................................................................................................................. 1 1.1 What is ACD/ChemSketch.........................................................................................1 1.2 Additional Modules ......................................................................................................1 1.3 What’s New in 5.0.......................................................................................................2 1.3.1 General ACD/Labs Functions ....................................................................................2 1.3.2 ChemSketch-specific Functions ................................................................................3 1.4 What was New in 4.5..................................................................................................3 1.5 About this Guide..........................................................................................................4 1.6 Useful Definitions ........................................................................................................4 1.7 Demo Versions ...........................................................................................................5 1.8 Freeware Version........................................................................................................5 1.9 For More Information… ...............................................................................................6 1.9.1 Web Site.................................................................................................................6 1.9.2 How to Contact Us....................................................................................................6 1.9.3 Online Updates—New to 5.0! .....................................................................................6 2. Basics of ACD/ChemSketch ................................................................................... 7 2.1 Objectives ...................................................................................................................7 2.2 Starting ACD/ChemSketch.........................................................................................7 2.3 Setting File Associations—New to 5.0! ......................................................................8 2.3.1 Changing File Associations .......................................................................................8 2.4 Changing Default Directories......................................................................................9 2.5 Structure and Draw Mode...........................................................................................9 2.5.1 Structure Mode Screen ........................................................................................... 10 2.5.2 Draw Mode Screen.................................................................................................. 11 2.6 Exiting ChemSketch .................................................................................................12 3. Drawing Simple Structures ...................................................................................13 3.1 Objectives .................................................................................................................13 3.2 Drawing Atoms, Bonds and Labels ..........................................................................13 3.2.1 Using the Draw Normal Tool .................................................................................... 13 3.2.2 Double and Triple Bonds ......................................................................................... 14 3.2.3 Deleting Atoms Individually...................................................................................... 14 3.2.4 The Undo Command............................................................................................... 14 3.2.5 Changing the Atom................................................................................................. 15 3.2.6 Using the Draw Continuous Tool .............................................................................. 15 3.2.7 Using Mouse Drag .................................................................................................. 16 3.2.8 “Cleaning” the Structure .......................................................................................... 16 3.2.9 Using the Stereo, Coordinating and Undefined Bond Tools ......................................... 16 3.2.10 Editing Atom Labels ............................................................................................. 17 3.2.11 Draw Chains Tool.................................................................................................. 17 3.3 Flipping Structures ....................................................................................................18 3.4 Selecting, Rotating, and 3D Rotating........................................................................20 3.5 Output .......................................................................................................................20 3.5.1 Saving a ChemSketch (SK2) File............................................................................. 20 3.5.2 Saving a Structure into a MDL Molfile ....................................................................... 21 3.5.3 Printing.................................................................................................................. 21 3.5.4 Embedding the Structure in a Document .................................................................. 22 ACD/ChemSketch User’s Guide i Table of Contents 3.6 Clearing the Screen ..................................................................................................22 4. Getting Started with ACD/I-Lab.............................................................................23 4.1 Objectives .................................................................................................................23 4.2 Overview ...................................................................................................................23 4.3 Connection Options ..................................................................................................24 4.4 Guest Access ...........................................................................................................25 4.5 Perform Calculations ................................................................................................25 4.6 Demo Keys ...............................................................................................................27 4.6.1 To Obtain the Demo Key......................................................................................... 28 4.7 Registering................................................................................................................28 4.8 Activating Your I-Lab Account ...................................................................................30 4.9 Logging In ..................................................................................................................30 5. Drawing More Complex Structures.....................................................................31 5.1 Objectives .................................................................................................................31 5.2 Using the Table of Radicals ......................................................................................31 5.3 Using Ring Structures...............................................................................................32 5.4 Deleting Atoms and Fragments ................................................................................33 5.4.1 Deleting Several Atoms Simultaneously.................................................................... 33 5.5 Replacing Atoms.......................................................................................................33 5.6 Setting Double and Triple Bonds ..............................................................................34 5.7 Setting Charges and Defining Anions and Cations ..................................................34 5.8 Changing Atom Properties........................................................................................36