Chemical Structures

ACD/ChemSketch

Version 6.0 for Microsoft Windows

User's Guide

Drawing Chemical Structures

and Graphical Images

Win!!!

See contest details inside.

Advanced Chemistry Development Inc.

Copyright © 1994-2002 Advanced Chemistry Development Inc. All rights reserved.

ACD/Labs is a trademark of Advanced Chemistry Development Inc.

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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_2406

Table of Contents

1. Introduction 1

1.1 What is ACD/ChemSketch 1

1.2 Additional Modules 1

1.3 What's New in 6.0 2

1.3.1 General 2

1.3.2 Structure mode 3

1.3.3 Draw mode 3

1.4 About this Guide 3

1.5 Useful Definitions 4

1.6 Demo Versions 4

1.7 Freeware Version 5

1.8 For More Information... 5

1.8.1 Web Site 5

1.8.2 How to Contact Us 6

1.8.3 Online Updates 6

2. Basics of ACD/ChemSketch 7

2.1 Objectives 7

2.2 Starting ACD/ChemSketch 7

2.3 Setting File Associations 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 Importing files 12

2.7 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 15

3.2.5 Polymers--New to 6.0! 15

3.2.6 Pseudo Atoms--New to 6.0! 16

3.2.7 Markush Bonds--New to 6.0! 16

3.2.8 Changing the Atom 17

3.2.9 Using the Draw Continuous Tool 17

3.2.10 Using Mouse Drag 18

3.2.11 "Cleaning" the Structure 18

3.2.12 Using the Stereo, Coordinating, and Undefined Bond Tools 18

3.2.13 Generating Stereo Descriptors 19

3.2.14 Editing Atom Labels 19

3.2.15 Draw Chains Tool 20

3.3 Flipping Structures 21

3.4 Selecting, Rotating, and 3D Rotating 23

3.5 Output 24

3.5.1 Saving a ChemSketch (SK2) File 24

3.5.2 Saving a Structure into a MDL Molfile 24

3.5.3 Printing 25

3.5.4 Embedding the Structure in a Document 25

3.6 Clearing the Screen 26

4. Getting Started with ACD/I-Lab 27

4.1 Objectives 27

4.2 Overview 27

4.3 Connection Options 28

4.4 Guest Access 29

4.5 Perform Calculations 29

4.6 Registering 31

4.7 Demo Keys 33

4.7.1 To Obtain the Demo Key 34

4.8 Activating Your I-Lab Account 34

4.9 Logging In 35

5. Drawing More Complex Structures 36

5.1 Objectives 36

5.2 Using the Table of Radicals 36

5.3 Using Ring Structures 37

5.4 Deleting Atoms and Fragments 39

5.4.1 Deleting Several Atoms Simultaneously 39

5.5 Replacing Atoms 39

5.6 Setting Double and Triple Bonds 40

5.7 Setting Charges and Defining Anions and Cations 40

5.8 Changing Atom Properties 42

6. Advanced Structures, SMILES Notation,