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Chemical Naming
UV IR
MS
NMR
A d v a n c e d
ACD/Name
ACD/Name Batch
ACD/Name to Structure Batch
Curve
Expert Nomenclature Software
IUPAC Naming for Chemists
Enterprise
Databasing
Drawing
Naming
PhysChem
Enterprise-Wide Integration and Deployment
Chrom
ACD/Name Chemist Version
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166
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The Quality Approach to Systematic
Naming
Advanced Chemistry Development, Inc., (ACD/Labs) provides the standard in
computer-based naming software for the generation of accurate and consistent
chemical names. Throughout the world, chemical and pharmaceutical companies
rely on ACD/Labs’ systematic naming products due to their superior quality and
compliance with both IUPAC and CAS Index nomenclature rules. Bodies such as
the Protein DataBank and the National Cancer Institute utilize our tools to provide
chemical names for their databases. ACD/Labs’ quality and commitment to
systematic naming software based on IUPAC recommendations has led to a free
online naming service that is provided for public use on IUPAC’s Website.
In addition to our expert software that offers ample nomenclature options and
variations, as well as detailed IUPAC naming protocols hyperlinked to the relevant
rules, we supply batch software versions to help name thousands of compounds
at a time with minimal human intervention, and integrate them into a company’s
electronic infrastructure. For routine users who do not require detailed
explanations and a variety of naming options, the same IUPAC nomenclature
algorithms are available in ACD/Name Chemist Version.
Who is it for?
• Nomenclature experts who seek quality naming tools
• Organic and synthetic chemists who name chemical structures
on a regular basis
• Scientific writers who need to accurately name compounds for journal
submissions
• Publishing houses such as Thieme, the publisher of Science of Synthesis, who
use our product as an in-house reference for editors
• Patent agents and lawyers who need to legally protect newly synthesized
compounds
• Educators looking for an interactive way to teach nomenclature to their
students
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Table of Contents
Generate the IUPAC names for chemical structures
and review derivative rules
170
Generate Index names for chemical structures
172
Generate structures from chemical names
173
Use affordable naming powered by industry-standard algorithms
175
Automate naming of large numbers of compounds
177
Deploy chemical naming to chemists within your organization
178
Accurately name structures in other software interfaces
179
MS
168
Databasing
Drawing
Naming
PhysChem
Chrom
Curve
Choose a nomenclature product best suited to your needs
UV IR
Page
NMR
Nomenclature 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
168
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Which Software Product is Best Suited for Your Needs?
ACD/Name*
Recommended for nomenclature experts and advanced users who
require access to both IUPAC and CAS-type (Index) nomenclature
Key Capabilities
IUPAC Name:
Default rules: (5-benzyl-3-furyl)methyl (1R,3S)-2,2-dimethyl-3(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
Industry-standard algorithms that produce chemical names
according to the nomenclature rules agreed upon by the
International Union of Pure and Applied Chemistry (IUPAC),
International Union of Biochemistry and Molecular Biology
(IUBMB), and the Chemical Abstracts Service (CAS)
Custom rules: [5-(phenylmethyl)-3-furanyl]methyl (1R,3S)-2,2dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
French language: (1R,3S)-2,2-diméthyl-3-(2-méthylprop-1-én-1yl)cyclopropanecarboxylate de (5-benzyl-3-furyl)méthyle
IUPAC names in German and French
Variety of naming options for both IUPAC and Index nomenclature
Conversion of a name into a chemical structure
German language: (5-Benzyl-3-furyl)methyl-(1R,3S)-2,2dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropancarboxylat
Index Name:
Complete derivative rules report
cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1propenyl)-, [5-(phenylmethyl)-3-furanyl]methyl ester, (1R,3S)-
Interactive references to the enclosed text of the IUPAC
recommendations to simplify manual examination
ACD/Name Batch and
ACD/Name to Structure
Batch
Example
ACD/Name for Intranets ACD/ChemSketch*
ACD/Labs Online
(IUPAC, Index, and
pay-per-use naming
Recommended for users
Name to Structure
Recommended for
Recommended for
who work with simple
modules)
Recommended for
chemists who occasionally
chemists who need
organic chemistry
nomenclature experts,
require quality naming for
reliable IUPAC naming, but Recommended for
Key Capabilities
registry database
organizations seeking a
non-proprietary complex
do not require access to
Name generation
administrators, libraries,
means of delivering
chemical structures, but do
detailed explanations of
according to the
and cheminformatics
quality naming to
not usually work with the
the systematic name
systematic application of
departments
numerous chemists’
rare naming options
generation, Index (CAS)
IUPAC nomenclature rules
desktops
names, and rare option
Key Capabilities
Key Capabilities
for molecules containing
settings
Key Capabilities
Industry-standard
Complete functionality of
no more than 50 atoms
Key Capabilities
algorithms that produce
Complete naming
and no more than 3 rings, ACD/Name without
chemical names according Complete functionality of functionality of the
with the following atoms: derivative rules report, or
to the complete
respective module (IUPAC, H, C, N, P, O, S, F, Cl, Br, I,
hyperlinked text of IUPAC
the IUPAC module of
functionality of ACD/Name ACD/Name without
Index, and Name to
recommendations
Li, Na, and K
IUPAC and Index modules, advanced option settings, Structure), delivered via
Index and IUPAC name
Example
and Name to Structure
derivative rules reports, or your enterprise’s intranet
generation, and Name to
Unable to name due to the
module in a highhyperlinked text of IUPAC page or portal, without
Structure services are
size limitation
throughput environment
access to the derivative
recommendations
available
that allows for automatic
rules or hyperlinked IUPAC
•••
Name to Structure
Example
nomenclature generation
text
capability included
Users who occasionally
with minimal human
Same variety of
Example
work with simple organic
Example
intervention
nomenclature options as
chemistry can also use:
Same variety of
in ACD/Name
(5-benzyl-3-furyl)methyl
Integrates with many
nomenclature options as
ACD/Labs Online free
(1R,3S)-2,2-dimethyl-3popular chemical
in ACD/Name
naming service
(2-methylprop-1-en-1databases
yl)cyclopropane
Batch products include
carboxylate
corresponding desktop
(5-benzyl-3-furyl)methyl
modules for manual
(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
Example Structure
*Included with all desktop products:
examination and review
Example
Same as ACD/Name
ACD/Name Chemist
Version*
H3C CH3
O
O
O
CH3
CH3
• ACD/Dictionary with over 156,000 trivial and trade names
• Tautomer recognition software
• InChI Protocol implementation and SMILES nomenclature
• ACD/ChemSketch chemical drawing package
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N
ACD/Name
NMR
The quality approach to systematic naming.
N
ACD/Index Name
ACD/Name features enhanced naming capabilities that allow you to
powerful naming engine that is able to consistently derive accurate
generate systematic names according to both IUPAC and CAS Index
chemical names for almost any organic, biochemical, organometallic,
N
or inorganic structure.
rules, in addition
generating chemical structures
nomenclature
ACD/Name
toto Structure
MS
from names.
N
ACD/Name Batch
software-based naming systems in order to comply with the stringent
Many chemical and pharmaceutical companies are relying on
ACD/Name also includes:
ACD/ChemSketch
Name to
Structure
powerful naming application that includes
N
CH3
6H-benzofuro[3a,3,2-ef][2]benz
azepin-6-ol,
4a,5,9,10,11,12-hexahydro-3methoxy-11-methyl-,
(4aS,6R,8aS)-
Generate the chemical name
according to CAS-type Index
rules
Output name depends on
preferences: the first is the
biochemical (alkaloid) name,
and the second is the organic
name
OH
Index
Name
ACD/Name is a comprehensive and
3
O
Generate the chemical name
according to IUPAC rules
H 3C
O
O
N
CH3
Galantamine
OR
Nivalin
OR
357-70-0
OR
(4aS,6R,8aS)-3-methoxy-11-m
ethyl-5,6,9,10,11,12-hexahydro
-4aH-[1]benzofuro[3a,3,2-ef][2]
benzazepin-6-ol
OH
H 3C
O
O
N
Work backwards from any of
the above names and any
names and registry numbers
found in ACD/Dictionary
Curve
Version
H C
O
galantamine
OR
(4aS,6R,8aS)-3-methoxy-11-m
ethyl-5,6,9,10,11,12-hexahydro
-4aH-[1]benzofuro[3a,3,2-ef][2]
benzazepin-6-ol
CH3
Naming
N
IUPAC
Name
OH
Chrom
N
ACD/Name to Structure Batch
Generate IUPAC International
ACD/Name
Chemist
Chemical Identifier (InChI)
from structures, and chemical
structures from InChI labels
Comment
Output
Input
PhysChem
N
ACD/Index Name Batch
UV IR
industry standards that are being enforced. ACD/Name offers a
three different naming capabilities in one
product:
Databasing
• Name to Structure
IUPAC nomenclature
is available in English,
German, and French
languages
Seamlessly integrate
ACD/Name, as well as many
other ACD/Labs products,
with MDL ISIS/Draw,
ISIS/Base, and ISIS/Host
Access ACD/Name
through the
CambridgeSoft
ChemDraw interface
See Pg. 179
See Pg. 179
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Enterprise
• Index Name
Drawing
• IUPAC Name
170
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ACD/Name continued...
Generate IUPAC Names
Each generated name is provided with the logical scheme (“tree”) showing the sequence
of application of different IUPAC recommendations used in the derivation of the name.
Furthermore, each named molecule is hyperlinked to the IUPAC rules so that you can
view the exact wording with the click of a button.
The online version of the IUPAC organic
nomenclature recommendations includes:
1. International Union of Pure and Applied
Chemistry, Organic Chemistry Division,
Commission on Nomenclature of Organic
Chemistry, Nomenclature of Organic
Chemistry, Sections A, B, C, D, E, F, and H,
1979 Edition, J. Rigaudy and S. P. Klesney,
eds., Pergamon Press, Oxford, 1979,
(Sections A, B, C, D, E, and F are available).
Produce structure- and source-based names
for polymer structures.
2. International Union of Pure and Applied
Chemistry, Organic Chemistry Division,
Commission on Nomenclature of Organic
Chemistry (III.1), A Guide to IUPAC
Nomenclature of Organic Compounds
(Recommendations 1993), R. Panico, W.H.
Powell and Jean-Claude Richer, eds.,
Blackwell Scientific Publications, Oxford,
1993.
3. International Union of Pure and Applied
Chemistry and International Union of
Biochemistry and Molecular Biology, Joint
Commission on Biochemical Nomenclature,
Nomenclature of Carbohydrates
(Recommendations 1996), Pure & Appl.
Chem., Vol. 68, pp. 1919-2008 (1996).
Derive names for various radicals and
charged structures.
Generate names of coordination
compounds such as κ- and η-conventions
and cyclopentadienyl complexes such as
ferrocenes.
Apply IUPAC-IUBMB biochemical
nomenclature rules for carbohydrates,
natural products, and peptides, including the
systematic biochemical name of this steroid
glycoside derivative.
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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Curve
Chrom
View an explanation of an assignment for
any stereodescriptor within the generated
systematic name.
See Pg. 188
ACD/Name has an intuitive and feature-rich
interface. The preferences menu allows you
to specify naming options, for example,
naming of tautomers and assignment of
stereodescriptors.
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Enterprise
ACD/Dictionary
The handy ACD/Dictionary is a perfect
complement to ACD/Name. Search for your
drawn structures in a chemical database of
over 156,000 trivial, common, brand, and
other non-systematic names and assigned
compound numbers.
Databasing
Drawing
ACD/Labs provides a Chemical
Naming Service that will use our
powerful software to quickly and
accurately name your compounds.
Then, since we want nothing left to
chance, our own experts will review
the name to certify that it is correct.
Whether you have an organic,
biochemical, or organometallic
Name isotopically substituted structures.
structure, and whether you need
IUPAC or CAS Index rule-based
names, we will do our utmost to
provide a systematic name. For
more details, visit:
www.acdlabs.com/namingservice/
Toggle on/off display of systematic
numbering for atoms in the structures.
PhysChem
but Can’t Find the Time?
Structure Too Complex?
View the assignment of name components
to structural fragments through the
interactive color highlighting.
Naming
Need to Name a Complex Structure
UV IR
MS
NMR
ACD/Name continued...
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ACD/Name continued...
Generate Index Names
ACD/Labs has taken a thorough approach to
IUPAC and Index naming with ACD/Name.
ACD/Name is the standard in systematic
naming software for generating accurate and
consistent chemical names that are in
compliance with current industry standards.
Automatically transfer the generated name to
ACD/ChemSketch via the ‘Copy Name to
Editor’ button.
ACD/Name allows the
user to set special
preferences to support
absolute, relative, and
racemic stereodescriptors.
History window lets you track your
work and also allows you to easily
access previously generated names.
Expanded naming of natural and
biochemical compounds includes
porphyrins, phthalocyanines,
porphyranzines, phorbines,
nucleotides, and nucleosides.
Main Parts of Index Name
1
H3C
1
6
7
5
8
4a
8a
CH 3
4
1
3
+
N
2
-
O
O
α
HN
NH 2
3-quinolineacetic acid, 6,7-dihydro- α ,6-dimethyl-, hydrazide, 1-oxide, (6 R)-
Heading parent
Substituents
Index names,
alphabetized
Cl
CH3
H3 C
H3 C
Br
H3 C
CH3
O
OH
O
OH
CH3
Modifiers
Stereo term
Non-index names,
alphabetized
benzene, 1-chloro-4-methyl-
5-bromofuran-2-ol
benzene, 1,2,4-trimethyl-
1-chloro-4-methylbenzene
2-furanol, 5-bromo2-furanol, 3,4-dimethyl-
3,4-dimethylfuran-2-ol
1,2,4-trimethylbenzene
Index naming algorithms
have been developed by
ACD/Labs alone and CAS
makes no warranty or
guarantee about its
effectiveness or accuracy.
If you require chemical
substance names for
reporting to regulatory
agencies, they should be
manually checked or
obtained directly from CAS.
Call 1-800-753-4227
(toll-free in North America)
or 614-447-3700.
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ACD/Name continued...
NMR
Generate Structures from Names
Instantly generate accurate chemical structures from systematic or trivial names.
ACD/Name to Structure has revolutionized
MS
naming software. It is the perfect companion
to ACD/Name and provides quick and
reliable conversion of names to chemically
Helpful error messages and warnings
provide useful comments in obtaining the
correct structure from your text-input name.
If ambiguity is possible, a warning message
will appear.
flexible, easy to use, and supports a wide
array of chemical name types. Simplify your
Curve
routine tasks with Name to Structure!
UV IR
accurate structures. Name to Structure is
O
PhysChem
naph tho[ 2,1-b:3,4-b':6,7-d'']trisoxepine
N
O
N
S
S
N
Databasing
azolo[5',4':3 ,4]cyc lop enta[1,2-e]cyc lopenta[1,2-b:3,4-b']bis[1,4]t hiazine
Name isotopically substituted
structures.
ACD/Dictionary
See Pg. 188
Naming
O
O
Generate structures for systematic
names of cyclic peptides in
compliance with IUPAC and CAS
Index rules.
With the handy ACD/Dictionary, search
your name query within a database of
over 156,000 trivial, common, brand,
and other non-systematic names and
assigned compound numbers.
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Enterprise
ACD/Name to Structure is able to
process even the most complex
names, including spiro compounds
with polycyclic components and
polysaccharides.
Drawing
Support of multi-parent fused
systems.
Chrom
Store the last twenty text strings
within the ACD/Name to Structure
dialog box for easy access to
previously generated structures.
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A detailed look at ACD/Name features
Prediction
Processing & Analysis
Generate two types of systematic names (IUPAC & Index)
according to current IUPAC recommendations and CAS Index
nomenclature rules for almost any organic structure and selected
classes of biochemical, organometallic, and inorganic structures
Assign:
Derive accurate names from complex structures including:
• Carbohydrates, alkaloids, steroids, and terpenoids
• Additive functional groups and molecular addition compounds
• α-amino acids, peptides, and derivatives
• Assemblies of cyclic systems and bridged fused systems
• Spiro compounds with polycyclic components
• Radicals and charged structures
• N-glycosides, epoxy- and cyclo- modifications, and cyclic peptides
• Polymer structures
• Coordination compounds
• Multi-parent fused systems with a single interparent component and
additional attachment to the senior components
• Isotopically substituted structures
Expanded naming of natural and biochemical compounds to
include:
• Porphyrins, phthalocyanines, porphyranzines, and phorbines
• Nucleotides and nucleosides
Support of multiplicative nomenclature according to current
IUPAC nomenclature and CAS recommendations
Derive structures from complex names for:
• Bridged fused systems
• Alkaloids, steroids, and terpenoids with skeleton modifications
• Carbohydrates
• Structures with trivial names and derivatives
• Thousands of trivial names and registry numbers
• Most general organic and biochemical compounds
• Spiro compounds with polycyclic components
• α-amino acids, peptides, and derivatives
• Polysaccharides
• Various radicals and charged structures
• Systematic anhydrides
• Cyclic peptides
• Natural compounds with epoxy-modifiers
• Polymer structures
Generate chemical structures for the following name types:
• Systematic names of most classes of general organic compounds
• Many derivatives of more than 150 basic natural product parent
structures
• Semi-systematic and trivial names of common organic compounds
• Incorrect names that do not strictly follow Organic Nomenclature
rules
Support names containing functional groups such as acetals, ketals,
hemiacetals, hemiketals, ketoximes, aldoximes, and anilides
• Systematic numbers to all atoms in the structure
• Stereodescriptors to chiral centers and double bonds
• Structural fragments to the corresponding portions in the generated
name and vice versa
• Numbers to atoms in the structure
View explanation of an assignment for any stereodescriptor
within the generated systematic name
Recognize and name all structures imported in molfile, SDfile, and ISIS
database formats that contain an “MDL chiral flag”
Process relative stereodescriptors:
• endo/exo and syn/anti for stereocenters in bicyclic systems
• cis/trans for cyclic structures having two stereogenic centers
• c/t/r for substituted cyclic structures
Designate stereo configuration of chiral centers and double bonds
for your structures
Content/Library
ACD/Dictionary allows you to look up structures by synonyms, trade
names, and registry numbers within a database of over 156,000
systematic and non-systematic names along with their
corresponding structures. It is also fully expandable using
ACD/ChemFolder to incorporate added compounds and help with
your name to structure tasks
Input/Output
• Import structures from many formats such as MDL ISIS databases
and SDfiles, and ACD/ChemFolder database files
• Export structures and names as MDL molfiles, SDfiles, rxnfiles,
RDfiles, and extended (V3000) molfiles
Integration
ACD/Name is available in batch form as ACD/Name Batch and
ACD/Index Name Batch to automate the naming of large numbers of
structures. ACD/Name to Structure Batch is also available
Incorporate ACD/Name into MDL ISIS using ACD/Labs Add-ins for
ISIS/Draw and ISIS/Base/Host
Integrate CambridgeSoft ChemDraw with ACD/Name through
ACD/Labs Extension for ChemDraw
Use ACD/Labs Predictors for Intranets to make naming tools available
to all chemists in your organization
Add ACD/Name to Structure commands to the Microsoft Word Tools
menu to generate and paste chemical names directly within the Word
document
For more information, please visit our Web site at
http://www.acdlabs.com/name/
Support three-letter names for peptides
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ACD/Name to Structure Batch
175
N
ACD/Name Chemist Version
NMR
IUPAC nomenclature expertise of ACD/Name, made affordable.
This product is the indispensable chemist’s software tool that offers
Name to Structure
option is also available
to help convert
chemical names found
in literature, patents,
or recipes into
chemical structures.
generation.
Unsurpassed chemical intelligence and
editing capabilities of ACD/ChemSketch
help chemists quickly format structures and
their names along with any other text,
reaction schemes, graphs, and images to
Worth noting is the tautomer identification
algorithm that helps identify the
predominant tautomeric form of a drawn
compound.
ACD/Dictionary, also a part of
ACD/ChemSketch, contains over 156,000
trade, trivial, systematic, and non-systematic
names to simplify structure search and
drawing.
ACD/ChemSketch
See Pg. 184
A detailed look at ACD/Name Chemist Version features
• Use of commonly-agreed name instead of pure systematic name
(toluene, not methylbenzene)
• Retained natural product and biochemical names are used for
steroids, alkaloids, terpenes, carbohydrates, common amino acids,
and peptides
Content/Library
• Use of prop-1-ene, not 1-propene, for the position of locants
ACD/Dictionary allows you to look up structures by synonyms, trade
names, and registry numbers within a database of over 156,000
systematic and non-systematic names along with their corresponding
structures
• Use of extended Hantzsch-Widman system (phosphinine, not
phosphorin)
ACD/ChemFolder users can incorporate additional compounds into
the database of names and choose IUPAC naming options
• Use of the additional trivial or semi-systematic retained names,
suffixes, and prefixes according to A Guide to Nomenclature of
Organic Compounds (Recommendations 1993) (hexahelicene, not
benzo[c]naphtho[1,2-g]phenanthrene)
Input/Output & Reporting
• Advanced enclosing marks (use of {[()]} brackets)
• Use of thio instead of sulfanyl
Refer to the ACD/ChemSketch description for a complete list of import
and export formats, editing, and reporting options (see pg. 184)
For more information, please visit our Web site at
http://www.acdlabs.com/ncv/
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Drawing
Included nomenclature settings:
• Tautomers are named as drawn
Databasing
Generate IUPAC systematic names according to the prevailing set of
current IUPAC recommendations for almost any organic structure and
selected classes of biochemical, organometallic, and inorganic
structures. Review the description of ACD/Name, IUPAC module, for
the complete list of covered chemical classes
• Absolute stereoconfiguration naming is enabled, but wedge direction
is ignored
Enterprise
Name Generation
PhysChem
produce professional reports, posters, and
presentations that can be sent to print,
saved as Adobe Acrobat files, or copied to
Microsoft Office documents.
Naming
At the click of a button, chemists can obtain
the IUPAC names created using the most
prevalent set of nomenclature options
suggested by the IUPAC conventions.
Chrom
Curve
ACD/Name Chemist Version
combines the user-friendly
drawing interface of
ACD/ChemSketch with the
powerful IUPAC naming
capabilities of ACD/Name.
UV IR
with the industry-standard nomenclature algorithm for IUPAC name
MS
versatile chemical drawing, editing, and reporting functions paired
176
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Draw, Import, and Modify Your Structures, and Create Reports
with ACD/ChemSketch
ACD/ChemSketch is a universal chemical drawing and graphics package that helps you:
ACD/ChemSketch
• Draw molecules, reactions, and schematic diagrams
See Pg. 184
• Calculate molecular properties
• Design professional reports and presentations
Chemical Intelligence: Structure
In addition to its unsurpassed chemical drawing capabilities,
Possible tautomers may easily introduce another source of
ACD/ChemSketch enables the import of ChemDraw files, MDL
miscommunication and lead to errors. ACD/ChemSketch will provide
ISIS/Draw files, SDfiles, rxnfiles, molfiles, and extended (V3000)
a warning if different tautomeric forms are possible, and allow you to
molfiles. Or simply use ACD/Dictionary to obtain a structure from its
choose the one you have in mind.
trivial or systematic name.
Poorly drawn structures can lead to misinterpretation. Optimization
algorithms correct structure drawings and highlight errors or
ambiguities.
R1
A
OH
O
Cl
OH
Ti
H
Q
CH2 CH
O
Cl
R2
n
N
(H3 C)3 C
O
N
Ni
O
(H3 C)3 C
O
O
C(CH3 )3
C(CH 3 ) 3
ACD/ChemSketch Reports
Since ChemSketch offers drawing tools, it is ideal for
creating and formatting publications. Integration with
all ACD/Labs’ products ensures that you can produce
your final report at the click of a button. Documents
can be saved as Adobe PDF files or cut and pasted
into Microsoft Office applications.
ACD/3D Viewer is a part
of ACD/ChemSketch.
Data Handling
Your Adobe Acrobat or Microsoft Word
reports, as well as standard SDfiles and
various
searched
ACD/Labs
by
databases,
chemical
can
be
structure
or
substructure within your computer or
network directories using ACD/ChemSketch.
Add an ACD/Name to Structure icon
to the Microsoft Word toolbar to
generate structures from chemical
names and paste them directly into
a Word document.
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
A d v a n c e d
C h e m i s t r y
D
N
to Structure
ACD/Name Batch
e v e l o p m e n t
A C D / L a b s
177
NMR
N
ACD/NameName
Batch Batch
ACD/Index
N
ACD/Index Name
Batch Batch
ACD/Name
to Structure
customer needs. ACD/Name Batch and ACD/Name to Structure Batch
systematic or non-systematic chemical names of many general
areACD/Name
convenient software toolsChemist
for generating names
from structures
N
Version
organic, biochemical, and inorganic compounds.
MS
N
to Structure
Batch
ACD/Name Chemist
Version
ACD/Labs offers two distinct batch products to address a variety of
ACD/Name to Structure Batch is able to generate structures from
same accuracy and precision as their non-batch counterparts.
ACD/Name Batch automates the generation of IUPAC and CAS-type
Index names for large collections of chemical structures. This product
is available for Windows, command line operations, and Linux-based
ACD/Name
ACD/ChemSketch
ACD/Name to
Structure Batch also
includes:
ACD/ChemFolder
ACD/ChemSketch
Convert a batch of SMILES strings to
accurate chemical structures and
vice versa.
Drawing
Flexible input/output capability includes
text files, MDL ISIS and SDfiles, and
ACD/ChemFolder database file formats.
Naming
PhysChem
Chrom
Curve
systems.
ACD/Name Batch also
includes:
UV IR
or structures from names, respectively, for many compounds with the
Results can be inserted into the source
database or written to a new file.
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
Enterprise
Databasing
With the ACD/Labs nomenclature
software, you can generate IUPAC
International Chemical Identifiers
(InChI) from structures, and chemical
structures from InChI labels
178
A d v a n c e d
C 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
Enterprise-Wide Integration and Deployment
Easy deployment of chemical naming, as well as integration with both
• Web-based access to chemical information, naming, and property
third-party and customer in-house software, is of paramount
prediction for your compounds throughout the enterprise—
importance for chemists and corporations. Several ACD/Labs
ACD/Labs Predictors for Intranets
products enable server- or browser-based access to predictions and
databases, among them:
• Tools to seamlessly integrate ACD/Labs software with MDL ISIS and
CambridgeSoft ChemDraw products—ACD/Labs Add-ins for ISIS and
ACD/Labs Extension for ChemDraw
E
ACD/Labs Predictors for Intranets
Implement ACD/I-Lab: Intranet Edition on single or multiple servers
E
and
access ACD/Labs’ naming capabilities
via your enterprise’s
ACD/Workflow
Manager
intranet page or portal. You can submit your structures in a number
of electronic formats to obtain reliable chemical names.
E
ACD/Automation Server
ACD/Labs Predictors for Intranets (enabled by
E
ACD/NuGenesis Integration
ACD/I-Lab: Intranet Edition) are available as:
ACD/IUPAC Name for Intranets
ACD/Index Name for Intranets
ACD/Name to Structure for Intranets
E
ACD/Web Librarian Web Services
E
ACD/Structure Drawing
Applet
Determine the chemical
name according to
systematic application of the
ACD/ChemCoder
SDK
nomenclature rules agreed
upon by IUPAC and IUBMB.
E
Enterprise Solutions and
Software Integration
See Pg. 217
E
ACD/SpecManager Enterprise
E
ACD/ChemFolder Enterprise
E
E
E
E
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
A d v a n c e d
C h e m i s t r y
D e v e l o p m e n t
179
E
ACD/Labs Predictors
NMR
E
ACD/Labs Add-ins for ISIS
A C D / L a b s
Integrate Advanced Chemistry Development capabilities into your existing infrastructure.
E
E
ACD/Labs Extension for ChemDraw
ACD/Workflow Manag
Seamlessly integrate ACD/Labs’ accurate naming software into your
Includes: ACD/Labs Add-in for ISIS/Draw
displayed in the ISIS on-screen
form and optionally stored
in the
beACD/I-Lab:
E
Web-based
Predictions
E
ACD/Automation Serv
MS
favorite MDL ISIS applications. The names or structures generated will
active ISIS database. This means that your ISIS database entries can be
updated with the click of a button.
E
ACD/Labs ActiveX Components
E
ACD/NuGenesis Integ
E
ACD/Web Librarian
E
UV IR
Also Available:
ACD/Index ACD/Web
Name Add-in for ISIS/Draw
Librarian
W
ACD/IUPAC Name Add-in for ISIS/Draw
E
ACD/Structure Drawin
ACD/Index Name Add-in for ISIS/Base
ACD/IUPAC Name Add-in for ISIS/Base
E
ACD/Labs
Populate your ISIS/Base database
and generate chemically accurate
names in seconds!
forms
Add-ins
forCreating
ISIS
is easy with the built-in ACD/Labs
Wizard.
ACD/Name to Structure Add-in for ISIS/Draw
E
ACD/ChemCoder SDK
E
ACD/SpecManager E
Chrom
E
ISIS Integration
Curve
E
ACD/Mol2Gif
E
ACD/ChemFolder Ent
E
ACD/MolX
E
The ACD/Labs Add-in for
PhysChem
E
ACD/I-Lab: Intranet Edition
of ACD/Labs’ naming algorithms into
drawn within the ChemDraw
interface. Apply ACD/Labs
Name
to Structure functionality
ACD/Web
Librarian
to create structures from
chemical names.
Databasing
Drawing
Naming
ISIS/Draw enables you to
E
Econvert
ACD/SpecX
names to structures.
E
E
ACD/Labs Add-ins for ISIS
ACD/Labs Predictors
E
E
ACD/SpecManager Enterprise
E
E
ACD/Labs Extension for ChemDraw
ACD/Workflow Manag
E
E
ACD/ChromManager
Add
ACD/Labs capabilities to your Enterprise
other drawing package.
E
E
ACD/I-Lab: Web-based Predictions
ACD/Automation Serv
E
E
ACD/Mol2Gif
Integrate
ACD/Labs with CambridgeSoft
Easily process simple and
E
E
complex
chemical structures
ChemDraw.
Bring the quality
and accuracy
ACD/Labs
ActiveX
Components
ACD/NuGenesis
Integ
ChemDraw.
E
ACD/Web Librarian
E
E
ACD/Mol2Gif
E
ACD/Structure Drawin
E
ISIS Integration
E
ACD/ChemCoder SDK
Enterprise
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • info@acdlabs.com • www.acdlabs.com
E
ACD/Labs Add-ins for ISIS
W
E
ACD/SpecManager E
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.