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Chemical Drawing
UV IR
MS
NMR
A d v a n c e d
Enterprise
Databasing
Drawing
Naming
PhysChem
Chrom
Curve
ACD/ChemSketch
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Chemical Intelligence in a
Comprehensive Drawing Package
Visualize a chemically intelligent drawing interface that provides a portal to an
entire range of analytical tools, and facilitates the transformation of structural or
analytical data into professional, easy-to-decipher reports or presentations.
Advanced Chemistry Development, Inc., (ACD/Labs) has developed such an
interface, and has integrated it with every desktop software module they produce.
To date, over 500,000 chemists have incorporated ACD/Labs’ chemical drawing
and graphics package, ACD/ChemSketch, into their daily routines. Academic
institutions worldwide have adopted this software as an interactive teaching tool
to simplify and convey chemistry concepts to their students, and publishing
bodies such as Thieme, the publisher of Science of Synthesis, consider it to be
“…supportive of the organic chemistry publisher’s role, both in the construction of
compounds and their basic analysis.”
Compatible with many chemistry data formats, equipped with essential IUPAC
nomenclature, Name to Structure and InChI™ conversion algorithms, and an
ACD/Dictionary of trivial chemical names, ACD/ChemSketch is the unified
interface for chemical structure input for any ACD/Labs software, and the
universal chemistry reporting software.
Who is it for?
• Researchers, to accelerate their reporting tasks and submission of scientific
papers
• Educators, to create attractive lessons and capture their students’ attention
• Students, to create stunning lab reports and presentations that integrate
chemical structures and graphical objects
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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Table of Contents
Generate InChI identifiers from structures, and vice versa
186
Search by structure to find relevant documents
in Microsoft Office, Adobe, or ACD/Labs formats
187
Generate 3D representations of compounds
187
Determine the different tautomeric forms of a compound
187
Find the chemical structure of a compound by its trivial name
188
Generate IUPAC names of chemical structures
188
Program a set of routine tasks
189
Integrate with third-party software
189
Open, view, and search MDL® SDfiles
190
Calculate molecular properties including logP
190
Look-up and predict chemical and spectral information instantly
191
MS
185
UV IR
Support a variety of bond types and chemical classes
Curve
184, 186
Databasing
Drawing
Naming
PhysChem
Produce professional chemistry content for reports,
publications, submissions, and presentations
Chrom
Page
NMR
Chemical Drawing Software
this catalog are trademarks or
registered trademarks of their
respective holders.
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Enterprise
All product names throughout
A d v a n c e d
C
184D
ACD/Dictionary
h e m i s t r y
D e v e l o p m e n t
A C D / L a b s
D
ACD/ChemSketch
The most comprehensive chemistry drawing package available.
ACD/ChemFolder Enterprise
D
ACD/ChemSketch is the powerful all-purpose chemical drawing and
your portal to ACD/Labs’ entire range of chemical and spectroscopic
graphics package developed to help chemists put their thoughts and
prediction, processing, and database software packages. See why
design ideas into a chemically-intelligent and easy-to-use application.
over half a million chemists worldwide use ACD/ChemSketch’s
ACD/ChemSketch enables you to quickly and easily draw molecules,
intuitive and feature-rich environment to meet their chemical drawing
reactions, and schematic diagrams; calculate chemical properties; and
and reporting needs.
design professional reports and presentations. ACD/ChemSketch is
ACD/ChemSketch (full version) includes:
ACD/ChemSketch (freeware) includes:
ACD/Dictionary
ACD/Tautomers
ACD/3D Viewer
ACD/Name (Restricted Freeware Version)
ACD/Labs Extension for ChemDraw
ACD/I-Lab Add-on for ChemSketch
ACD/ChemBasic and the Goodies Package
ACD/SDF Viewer
ACD/Tautomers
ACD/3D Viewer
ACD/Name (Restricted Freeware Version)
ACD/ChemBasic and the Goodies Package
ACD/I-Lab Add-on for ChemSketch
ACD/Labs offers a limited freeware version of
ACD/ChemSketch that incorporates the core capabilities
present in ACD/ChemSketch 10.0.
Download your copy at www.acdlabs.com/download/
Learn more about
ACD/ChemSketch Freeware
See Pg. 193
Journal Formats
Produce accurate publication-quality chemical structures
in ACD/ChemSketch. Define your own drawing style or
choose from a list of predefined journal styles.
Broad Support of Structure Formats
Draw and format your structures, or import
structures from a variety of formats.
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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NMR
ACD/ChemSketch continued...
ACD/ChemSketch provides chemically
intelligent support of numerous bond
MS
types and chemical classes.
Support organometallics,
polymers, and inorganic
chemistry
UV IR
Broad Chemical Classes
Build an extensive range of organic and
inorganic structures using specialty bond
types.
N
ω-Bromoalkyl
n
O
O
Construct organometallic molecules with
several coordination bond styles.
iso-Butyl
Add text labels to your drawn
structures.
Curve
n
Expanded Bond Styles
PhysChem
Chrom
Delocalized Structure Tool
Interpret delocalized structures as chemical
objects using the Delocalized Structure Tool.
your structure; label atoms, radicals, and
isotopes
isotopes; perform a structural integrity check;
autoprotonate/deprotonate
function of charge.
as
17
a
D
O
Ar
F
C
-
R1
CH3
17
CH3
D
2D Clean
-
O H2 O
+
structural
integrity check
O
Ar
-
C
R1
CH3
O
CH3
-
+
OH2
autoprotonation/deprotonation
as a function of charge
Enterprise
atom labels
F
radical labels
Databasing
better drawings with just one click. Clean
Drawing
Obtain Better Drawings with One Click
ACD/ChemSketch makes it possible to obtain
and
Naming
Specify charges or radicals, and attach a
group to the delocalized structure’s empty
atom.
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186
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ACD/ChemSketch continued...
Create Professional Chemistry-Related Reports and Publications
Use ACD/ChemSketch to create impressive
ACD/ChemSketch
publication-quality documents, reports, and
presentations. Whether in PDF, HTML, or
Adobe Acrobat PDF
other common forms, ACD/ChemSketch is
your solution to quickly creating professional
chemistry content.
Create a unique IUPAC
International Chemical
Identifier (InChI) from a
chemical structure, and
convert an InChI code into
a chemical structure
Export your ACD/ChemSketch document to
Adobe PDF and create stunning reports that
anyone can view.
Add headers, footers, and page numbers to
your PDF-exportable reports.
Microsoft
PowerPoint
Copy and paste structures and chemical
information directly into your favorite
application for presentation purposes while
maintaining OLE links.
Microsoft Word
Customize Analytical Reports for Multiple Techniques
Create templates that extract results from
other selected ACD/Labs data (e.g., MS or
1D NMR Spectrum) to generate custom
reports and presentations at the click of a
button.
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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ACD/ChemSketch continued...
Conduct searches for chemical structures
within various document formats on your file
NMR
Search for Structure*
Search your computer by structure or
substructure.*
system: Microsoft Word and Excel; Adobe
MS
Acrobat; structure related formats including
ChemDraw, ISIS, and SDfile; and all of the
Visualize Chemical Structures in 3D
With ACD/3D Viewer
View and rotate molecules
in 3D, and measure bond
lengths, bond angles, and
torsion angles.
ACD/3D Viewer converts 2D structures from
ACD/ChemSketch
molecules.
into
3D
optimized
Go from a publication-quality
Chrom
Curve
UV IR
ACD/Labs database formats.*
sketch to an attractive three-dimensional
With ACD/Tautomers
ACD/Tautomers checks and generates the
most reasonable tautomeric forms of organic
structures. Don't overlook common tautomeric
Check for tautomers
and choose the desired
form.
forms of your compound.
* Only available in the full version of
ACD/ChemSketch
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Enterprise
Review Tautomeric Forms
Databasing
Drawing
Create animated GIF files from your
3D optimized molecules to use in
presentations or Web illustrations
Naming
Support atoms from
Hydrogen to Xenon,
optimize structures with
chiral centers, and
represent structures in
perspective.
PhysChem
structure with the click of a button.
188
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ACD/ChemSketch continued...
Retrieve Systematic and Non-Systematic Names for Your Compounds
With ACD/Dictionary*
ACD/Dictionary 10.0 contains over 156,000 trivial,
trade, and systematic names, along with over
29,000 corresponding molecular structures of
frequently used chemicals and biomolecules.
Dictionary Search
Search for your
structures within the
ACD/Dictionary
database of
compounds. All
relevant matches are
displayed in the
Dictionary window.
Scroll down to display compound
names and their corresponding
chemical structures in the easy-to-use
Dictionary interface.
Notes added to a name
indicate international
nomenclature
preferences, such as INN,
USAN, JAN, and BAN.
Search for all
synonyms of a
name, and for
compounds by
systematic name,
non-systematic
name, and registry
number.
Generate IUPAC Names
With ACD/Name (Restricted Freeware Version)
ACD/Name (Restricted Freeware Version) is
based on our leading computer-based naming
algorithms. This limited version generates
accurate systematic names according to the
Learn about ACD/Name Chemist
Version, which offers full IUPAC
naming within the familiar
ACD/ChemSketch interface
See Pg. 175
IUPAC recommendations on Nomenclature of
Organic Chemistry for almost any organic
structure with up to 50 atoms.**
** The restricted freeware version generates
IUPAC names for structures containing no more
than 3 cycles and 50 atoms, and only elements H,
C, N, P, O, S, F, Cl, Br, I, Li, Na, and K in their
common valences. Such limitations do not exist
for the full version of ACD/Name and ACD/Name
Chemist Version software.
Systematic Naming
Output the name as text in
the ACD/ChemSketch
window, with appropriate
symbols and scripts. Review
assigned stereodescriptors
for chiral centers and double
bonds.
Name-to-Structure feature is
also available.*
* Only available in the full version
of ACD/ChemSketch
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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ACD/ChemSketch continued...
With ACD/ChemBasic
ACD/ChemBasic is a simple, convenient, and
Design input forms for ACD/ChemBasic
programs that can accept all required
data at once. Drop-down menus,
default input values, mandatory fields,
automated date declaration: all are
easily available through the Data
Forms Manager.
functionally rich programming language for the
presentation and manipulation of molecular
structures and related objects throughout
ACD/Labs software. ACD/ChemBasic allows you
to customize ACD/Labs software for your own
MS
NMR
Program a Set of Routine Tasks
UV IR
purposes, as well as integrate your own
Access the Speed and Accuracy of ACD/Labs Within ChemDraw*
Using ACD/Labs Extension for ChemDraw
PhysChem
TLC plate drawing
implemented as an
ACD/ChemBasic
application.
Chrom
Curve
programs with the ACD/Labs interface.
ACD/Labs delivers yet another way to provide
Naming
integration of our state-of-the-art chemistry
and spectroscopy applications with alternative
drawing packages. We have an extensive list
of software tools to enrich the functionality of
Export to CDX
Export ACD/ChemSketch documents in
ChemDraw CDX format. Include
structures, spectra, and other data.
ACD/ChemSketch
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Enterprise
* Only available in the full version of
Integrate ACD/Labs’ world-renowned
algorithms with the ChemDraw
interface. Access accurate systematic
naming, NMR spectral prediction,
PhysChem property prediction, and
database searching applications, all
with the click of a button (respective
ACD/Labs modules are required).
Databasing
Drawing
CambridgeSoft ChemDraw.
190
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ACD/ChemSketch continued...
Open, View, and Search MDL SDfiles
With ACD/SDF Viewer
Use ACD/SDF Viewer, included with the
• View and navigate SDfile records
commercial version of ACD/ChemSketch, to
• Copy to ChemSketch, or print records directly
work with SDfiles that contain multiple
• Search by structure, substructure, and user data
chemical structures and related information.
• Create and manage lists
This module is a restricted version of
• Display data in a variety of view modes
• Export records to a new SDfile
ACD/Labs' databasing software product,
ACD/ChemFolder.
ACD/ChemFolder
chemistry databasing
software
See Pg. 198
Calculate Molecular Properties
Molecular Weight, LogP, MS Scissors, and more
Instantly
display
chemical
formula,
molecular weight, percentage composition,
and estimated macroscopic properties: molar
refractivity, refractive index, molar volume,
and more. Expanded Periodic Table of
Elements
includes
physical
and
NMR
properties and isotope composition for each
element.
The value of the octanol-water partition
coefficient, logP, can also be calculated using
ACD/Labs
renowned
ACD/LogP
DB
algorithm by adding a complementary
Chemical Property Calculation
Calculate macroscopic chemical properties
of drawn compounds within seconds.
module; available for download from
www.acdlabs.com/download/
H3C
H3C
N
O
O
156.0119 Da
N
NH
154.0617 Da
O
S
O
Mass Spec Scissors
NH2
Calculate and display nominal,
monoisotopic, or average mass for
a fragment of a structure using the
“MassSpec Scissors” command.
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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Online Prediction and Database Search
Interface to ACD/Labs Online prediction laboratory with ACD/I-Lab Add-on for ChemSketch.
NMR
ACD/ChemSketch continued...
ACD/Labs Online (I-Lab) is an Internet- or
intranet-based service that provides instant
MS
access to chemical databases and property
predictions. With ACD/Labs Online, you can
predict and look up NMR spectra and
physicochemical properties, and generate
ACD/ChemSketch interface.
ACD/Labs Online (I-Lab)
List of Services
INPUT: Chemical structures drawn within the
ACD/ChemSketch interface. With ACD/Labs’
comprehensive menu of online services and
options, you can easily perform your prediction
and search tasks from the ChemSketch window.
NMR Prediction
Physical Chemistry & Environmental
OUTPUT: View pKa
prediction results.
Chrom
• 1H NMR
• 13C NMR
• 15N NMR
• 19F NMR
• 31P NMR
PhysChem
• pKa
• LogP
• LogD
• Aqueous solubility
• Boiling Point and Vapor Pressure
• Adsorption Coefficient and BCF
Naming
OUTPUT: View chemical
names generated according to
IUPAC recommendations.
NMR and PhysChem Database Search
See Pg. 217
Databasing
Enabled by ACD/I-Lab:
Intranet Edition. Deploy
ACD/Labs predictions
behind a firewall on your
corporate intranet
Drawing
Naming
OUTPUT: Search a database
of 1H NMR spectra.
OUTPUT: View the
predicted 13C NMR
spectrum in ACD/CNMR
Viewer.
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Enterprise
• Generate chemical names according to
IUPAC guidelines
• Generate Index names according to
CAS rules
• Generate structures from chemical names
• Generate InChI labels from structures and
vice versa
• 1H NMR database search
(over 165,000 structures)
• 13C NMR database search
(over 165,000 structures)
• 15N NMR database search
(over 8000 structures)
• 19F NMR database search
(over 14,000 structures)
• 31P NMR database search
(over 22,000 structures)
• pKa database search
(over 15,000 structures)
• LogP database search
(over 18,000 structures)
• Solubility database search
(over 5000 structures)
Curve
UV IR
systematic chemical names, all within the
192
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A detailed look at ACD/ChemSketch features
Display
Customize the list of predicted properties
Utilize a variety of chemical drawing options:
• Draw numerous types of chemical compounds
Generate InChI identifiers from structures, and structures from InChI
codes
• Support organic and inorganic chemistry–work with hollow
wedge, quadruple, double, and partial double bonds
Convert SMILES strings to structures, and convert structures to SMILES
format (stereochemical designations accepted)
• Denote repeating units within a drawn polymer structure
Generate IUPAC names for structures containing less than 3 cycles
and 50 atoms, and elements H, C, N, P, O, S, F, Cl, Br, I, Li, Na, and K in
their common valences
• Support organometallics–choose from several styles to draw
coordination bonds
• Denote the variability in position of a substituent within a structure
using Markush bonds
• Associate atoms in reactant to product schemes with atom-atom
mapping
• Attach mass rather than a fragment to a generic Markush structure
Reporting
Design professional chemistry-related reports, posters, and
presentations
Export ACD/ChemSketch documents as Adobe PDF, HTML, and
ChemDraw CDX files
• Attach text labels to structures
Generate reports from other ACD/Labs packages (e.g., 1D NMR
spectrum) using reporting templates
• Create catalytic cycles and reaction mechanisms with fixedangle arcs using the expandable arc drawing tool
Add headers, footers, and page numbers to your PDF-exportable
reports
Interpret delocalized structures as chemical objects:
Label reaction arrows to simplify editing of specific experimental
conditions
• Specify charges or radicals, and attach a functional group to the
delocalized structure’s empty atom
Edit and customize Tables:
• Create tables, edit data, change the size of columns and rows, and
insert and remove any object to and from the table cells. Set a
background color and table border line style
• Drag-and-Drop or use the Group and Ungroup buttons to move
objects
Insert external bitmap images into the body of an ACD/ChemSketch
document
Copy structures and reports directly from ACD/ChemSketch into your
Microsoft Word documents and PowerPoint presentations
Simplify document editing by previewing up to 10,000 pages in Print
Preview
View MDL SDfiles:
Send a report as a ChemSketch SK2 or Adobe PDF file attached to
your e-mail
• Search by structure, substructure, and user data
Content/Library
• Create and manage lists
ACD/Dictionary–look up structures in a dictionary database of over
156,000 common, systematic, and trade names or synonyms and
their corresponding chemical structures
• Display data in a variety of view modes
• Export records to a new SDfile
Processing & Analysis
ACD/3D Viewer–convert 2D structures into their 3D counterparts and
view, measure, and handle them in virtual 3D
ACD/Tautomers–generate tautomeric forms of drawn organic
structures
Prediction
ACD/Dictionary–determine the name for a structure based on
international nomenclature preferences (indicated by notes
added to names in the Dictionary, such as INN, USAN, JAN, and BAN)
Access journal instructions for authors
Manage standard (built-in) and custom (user-defined) templates of
chemical structures, glassware, labels, and quiz templates in the
template window organizer
Carry out chemical property calculations including:
Retrieve NMR and Mass reference data from the expanded Periodic
Table of Elements:
• Molecular Formula, Formula Weight, Composition, Molar Refractivity,
Molar Volume, Parachor, Index of Refraction, Surface Tension,
Density, Dielectric Constant, Polarizability, Monoisotopic Mass,
Nominal Mass, and Average Mass
• Obtain Isotope, Spin Number, Abundance, Magnetic Moment,
Magnetogyric Ratio, Quadrupole Moment, Frequency, and
Receptivity from the NMR tab
• LogP, octanol-water partitioning coefficient
• Obtain Isotope, Abundance, and Exact Mass from the Mass tab
• Calculate and display nominal, monoisotopic, or average mass for a
fragment of a structure using the “MassSpec Scissors”command
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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• Open and view SDfile records
• Display data in a variety of view modes
• Export records to a new SDfile
• Open extended (V3000) molfile structures, edit them using
ChemSketch tools, then export in extended (V3000) molfile format
ACD/ChemBasic–programming language for chemists to perform
routine tasks in ACD/ChemSketch. ChemSketch “Goodies” are
implemented as ChemBasic programs associated with dozens of
ChemSketch buttons
Integration
Find a structure in any Microsoft Office or ACD/Labs database file:
ACD/I-Lab Add-on for ChemSketch–an innovative online service for
chemical property prediction and database searching
• Search through OLE objects in Microsoft Word and Excel files, in
addition to Adobe PDF files and a variety of ACD/Labs formats,
including CUD, HUD, CFD, NDB, ND5, and INT. Similar searches are
also available through SK2, molfile, SDfile, SKC, CHM, rxnfile, and
CDX file formats
Support MDL extended (V3000) molfile formatted chemical structures:
ACD/Labs Add-ins for ISIS–integrate ACD/Labs algorithms with MDL
ISIS products
ACD/Labs Extension for ChemDraw–integrate ACD/Labs algorithms
with CambridgeSoft ChemDraw
• Specify the computer directories for the search
For more information, please visit our Web site at
www.acdlabs.com/chemsketch/
Download ACD/ChemSketch Freeware
Download
Use the advanced chemical drawing and reporting features.
ACD/ChemSketch Freeware
www.acdlabs.com/download/
ACD/ChemSketch
freeware
includes
ACD/Tautomers, ACD/3D Viewer, and
UV IR
Advanced Tools
Curve
Export mapped mechanisms into reaction formats (e.g., RXN) and
open mapped reactions in ACD/ChemFolder
700,000 Downloads
by January 2007!
ACD/Name (Restricted Freeware Version).
Check the tautomeric forms for your
Chrom
Create animated GIF files from the 3D structures
MS
• Search them by structure, substructure, and user data
PhysChem
Support the following Input/Output formats: Adobe Acrobat;
ChemDraw; Chemical Markup Language; GIF; bitmap; HTML; MDL ISIS
Sketch, molfile, SDfile, and rxnfile; Paintbrush; SMILES; Tiff; and
Windows bitmap and metafile
ACD/SDF Viewer, a restricted version of ACD/Labs' databasing
software product, ACD/ChemFolder, allows users to:
Naming
Input/Output
NMR
ACD/ChemSketch features continued
compounds, view a 3D optimized
InChI labels at the click of a button.
You can also download and install the
ACD/I-Lab Add-on for ChemSketch to use
Drawing
structure, and generate IUPAC names and
ACD/Labs
Online
(I-Lab),
and
the
ACD/ChemBasic programming language
package
to
applications.
create
customized
Helpful Instructions for
Databasing
ACD/ChemSketch as an interface for
publications.
Note: The Freeware is currently available as version 10.0. More advanced features described in
this catalog, and marked accordingly, are only available in the full version of ACD/ChemSketch.
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Enterprise
Authors can assist you in preparing your
ACD/Labs Head Office
Advanced Chemistry Development, Inc. (ACD/Labs)
110 Yonge Street, 14th floor
Toronto, Ontario Canada M5C 1T4
Toll free phone (USA and Canada): 1-800-304-3988
Phone: 1(416) 368-3435
Fax: 1(416) 368-5596
General Information:
info@acdlabs.com
Sales:
sales@acdlabs.com
sales_asia@acdlabs.com
sales_europe@acdlabs.com
ACD/Labs Offices
Canada
ACD/Labs Distributors
ACD/Labs has distributors in many countries throughout Europe, Asia, and Africa. Direct sales
are available for North America, UK, and a number of countries in the Asia-Pacific region.
Please review the list of distributors at
www.acdlabs.com/distributors/, or contact
ACD/Labs and we will put you in touch with
the appropriate distributor.
France
India
Russia
UK
USA
Australia
Cyprus
Germany
Japan
South Africa
Austria
Czech Republic
Greece
The Netherlands South Korea
Belgium
Denmark
Hungary
Norway
Spain
China
Finland
Israel
Poland
Sweden
Croatia
France
Italy
Slovenia
Switzerland
Please note: Multinational companies may have global arrangements
with ACD/Labs directly. Please check with us first.
System Requirements
Desktop Products
1. Pentium class processor with a clockrate of no less than 1 GHz.
2. Graphics adapter with a resolution of no less than 800 by 600 with 256 colors.
3. Disk space requirements can range from 10 to 1200 MB depending on the
modules purchased.
4. A Microsoft® mouse or fully compatible pointing device.
5. Windows® 2000 SP4, or XP Professional SP2 with 128 MB or more of RAM.