Chemoffice Ultra 04 Ultimate Drawing, Modeling & Information Suite

Applications & Features
Databases
Includes
Available Suites
ChemOffice Ultra
*ChemDraw Ultra Win/Mac
*ChemDraw Pro Win/Mac
*ChemDraw Std Win/Mac
*ChemDraw ActiveX/Plugin Pro Win/Mac
*Chem3D Ultra Win
*Chem3D Pro Win
Chem3D Std Win
*Chem3D ActiveX Pro Win
*E-Notebook Ultra Win
ChemFinder Pro Win
ChemFinder Std Win
ChemDraw/Spotfire Win
*BioAssay Pro Win
Purchase/Excel Win
CombiChem/Excel Win
ChemFinder/Office Win
ChemDraw/Excel Win
Name=Struct Win/Mac
Struct=Name Win/Mac
ChemNMR & ClogP Win/Mac
BioArt Win/Mac
TLC PLate Tool Win/Mac
Mass Fragmentation Tool Win/Mac
Structure Clean Up Win/Mac
Polymer Draw Win/Mac
LabArt Win/Mac
*CAMEO/ChemDraw Win
ChemSAR/Excel Win
3D Query Win
MOPAC/Chem3D Win
GAMESS Client Win
Gaussian Client Win
Tinker/Chem3D Win
*The Merck Index Win
*ChemACX Ultra & ChemMSDX Win
ChemSCX Win
*ChemINDEX Ultra Win
ChemRXN Win
NCI & AIDS
*Available Separately
Win
ChemOffice Pro
ChemDraw Ultra
ChemDraw Pro
ChemDraw Std
E-Notebook Ultra
Chem3D Ultra
The Merck Index
ChemINDEX Ultra
ChemACX Ultra
Software New The Merck Index · E-Notebook · CombiChem · BioAssay · ChemDraw/Excel · ChemFinder/Office
ADDITIVE
Soft- und Hardware für Technik und Wissenschaft GmbH
Rohrwiesenstraße 2
61381 Friedrichsdorf
Tel: 06172-5905-0
Fax: 06172-77613
email: info@additive-net.de
http://www.additive-net.de
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.
Unseren Produktspezialisten für Computational Chemistry und ChemInformatics erreichen Sie unter: 06172-5905-21.
ADDITIVE
Hard-und Software für Technik und Wirtschaft GmbH & Co. KG
Schweglerstraße 37
A-1150 Wien
Tel: 01-98 28529-0
Fax: 01-98 28529-20
email: hotline@additive.at
http://www.additive.at

http://www.additive-net.de
SOLUTIONS
for Computational Chemistry
and Cheminformatics
NEW VERSIONS!
ChemDraw Ultra 8.0
Drawing & Information
Query Suite
E-Notebook Ultra 8.0 ChemINDEX Ultra 8.0
ChemOffice WebServer 04
Electronic Journal &
Information Suite
Chem3D Ultra 8.0
Modeling, Visualization &
Analysis Suite
Chemical Reference &
Reaction Database Suite
ChemOffice Ultra 04
Drawing, Modeling &
Information Suite
Enterprise Solutions &
Chemical Databases

ChemDraw Ultra 8.0
Ultimate Drawing & Information Query Suite
ChemDraw Ultra 8.0 is the structure drawing suite for the serious professional, with advanced prediction tools and full Web
integration using the ChemDraw Plugin. New TLC Plate tool, new Struct=Name feature. Interactivity and user interface features
make this the best ChemDraw ever.
Feature Benefit
Struct=Name Generate systematic names for chemical structures with support for the Cahn-Ingold-Prelog rules for stereo
chemistry. Name=Struct provides the reverse.
TLC Plate Tool New tool allows drawn reproduction of TLC plates for inclusion in ChemDraw documents.
Proton NMR Improved Proton NMR prediction now contain proton-proton splitting patterns.
Carbon-13 NMR Enhanced accuracy of Carbon-13 shift values.
Floating Periodic Table Element information available at all times with floating periodic table on the desktop.
Floating Character Map Add special characters from any font instantly to any ChemDraw document.
Mass Fragmentation Tool Quickly examine potential mass fragments by breaking bonds with Mass Fragmentation tool.
MS Office Integration ChemDraw/Excel and ChemFinder/Office offer chemical spreadsheets with structures and
searching of chemical structures in documents, folders and volumes.
ChemInfo Std ChemINDEX, ChemRXN, NCI and AIDS databases include property and reaction data.
ChemDraw Plugin ChemDraw Plugin and Chem3D ActiveX control allow you to explore chemistry on the web.
More New Features Structure perspective tool, 3D query feature, multi-step reactions and Name=Struct typo recognition.
And More... Also includes Chem3D Std, ChemFinder Std and the Chem3D ActiveX control.
ChemDraw Pro 8.0
Premier Drawing & Information Query
ChemDraw Pro 8.0 is the world’s most popular desktop chemical drawing package. Whether you create high quality
chemical publishing illustrations or draw structures to query databases, ChemDraw Pro is a great choice.
Feature Benefit
Structure Perspective Tool Adjust the perspective of ChemDraw molecules with simple horizontal/vertical mouse movements.
Polymer Support Rich polymer notation consistent with established IUPAC nomenclature and graphical standards.
Atom Numbering Displays and automatically increments numeric and alphabetic series. Label position can be defaulted
or controlled atom by atom.
Chemical Intelligence ChemDraw understands chemistry! It provides warnings and explanations, analyzes valence
compliance and identifies potential errors in drawings.
Stereochemistry Identifies and labels stereocenters using Cahn-Ingold-Prelog rules.
And More... ISIS compatibility, dockable toolbars, mass fragmentation tool, modernized user interface, all basic
chemistry features and the ChemDraw Plugin for chemistry on the Internet.
All specifications subject to change without notice. Some ChemDraw features are Microsoft ® Windows only
http://www.additive-net.de/chemdraw
ChemDraw
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.
Unseren Produktspezialisten für Computational Chemistry und
ChemInformatics erreichen Sie unter: 06172-5905-21.
ChemDraw

E-Notebook Ultra 8.0
Ultimate Electronic Journal & Information Suite
E-Notebook 8.0 streamlines daily record-keeping tasks of research scientists and maintains live chemical structures and
information. Save time documenting work and retrieving chemical information.
Feature Benefit
Multiple Projects E-Notebook combines all your notebooks into one. Set up as many project notebooks as you need, organized the
way you work.
Document Pages Notebook pages contain Excel spreadsheets, Word documents, ChemDraw drawings and reactions and spectral
data. Can be searched by text, structure or reaction.
Retrieval Search by structure, keyword, dates and other types of data.
Data Security Information cannot be accidentally modified.
Spectral Controls Spectral controls from ThermoGalactic are available.
ChemFinder Pro The ideal chemical information package and the fastest chemically intelligent search engine for ChemInfo Pro
and many other databases. Create simple or relational chemical databases. Latest release has in-place editing
and 3D search capabilities.
ChemInfo Std ChemINDEX, ChemRXN, NCI and AIDS databases include property and reaction information.
Enterprise Solution Also available in an enterprise version with ChemOffice WebServer, using SQL or Oracle storage.
And More... ChemDraw Std and the ChemOffice Plugins allow you to explore chemistry on the web.
http://www.additive-net.de/e-notebook
Chem3D Ultra 8.0
Ultimate Modeling, Visualization & Analysis Suite
Chem3D Ultra 8.0 brings workstation quality molecular surface graphics and rigorous computational methods to your
desktop. Integration with molecular analysis and a built-in calculation setup environment make Chem3D Ultra the ideal
software for molecular modeling and analysis needs.
Feature Benefit
Enhanced Graphics Chem3D uses OpenGL to provide high quality graphics display without sacrificing
performance.
Protein Renderings Richly rendered cartoon diagrams provide secondary structure motifs.
Mixed Mode Modeling Models can have more than one type of rendering (i.e. sphere and ball-and-stick) on the screen.
3D Glasses Glasses provide enhanced stereo-mode with depth shadings to give realistic 3-dimensional quality to all
renderings.
Usability Enhancements Unlimited Undo and Redo commands, tabbed dialog boxes, dockable toolbars, one-click launch of ChemDraw to
create molecules rapidly and send to Chem3D.
Export Graphics Chem3D will support export of images in JPEG, GIF and Enhanced Metafile (EMF) formats to
provide the highest quality printing for publications.
Active-X Control Enables user to open Chem3D files through your web browser.
And More... ChemDraw Std & ChemFinder Std are included. Plugins allow you to explore chemistry on the web.
http://www.additive-net.de/chem3d
Chem3D
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.
Unseren Produktspezialisten für Computational Chemistry und
ChemInformatics erreichen Sie unter: 06172-5905-21.

The Merck Index 13.0
Chemistry’s Constant Companion
The Merck Index 13.0 is an encyclopedia of chemicals, drugs and biologicals with over 10,000 monographs on single
substances or groups of related compounds, with extensive information about names, synonyms, physical properties,
preparations and patents, literature references and therapeutic uses.
Edition Benefit
CD-ROM Stand-alone edition contains all the information in The Merck Index, 13th Edition. Use ChemOffice Net to search,
browse contents, view structures and stereochemistry. Also available in ChemOffice Ultra.
Online Access the complete contents of The Merck Index, 13th Edition through your web browser. Search and retrieve
information, view and analyze structures all with the ChemDraw Plugin. Annual subscription gives immediate
access to all additions and corrections as they become available.
Enterprise Combines The Merck Index, 13th Edition, with ChemOffice WebServer for distribution of chemical information
throughout an enterprise.
http://www.additive-net.de/merckindex
ChemACX Ultra 8.0
Available Chemicals & Screening Compounds Suite
ChemACX Ultra on DVD is a collection of over 330 catalogs from leading chemical suppliers, searchable with a single query
by structure, substructure, name, synonym, partial name, and other text and numeric selection criteria. Also included in
ChemOffice Ultra.
Database
Database
Benefit
ChemACX Over 330 catalogs from leading chemical suppliers, including Sigma-Aldrich, Fisher, Acros, Alfa Aesar, Lancaster
and TCI America, provide rapid ordering information for over 500,000 products.
ChemSCX A collection of fully searchable catalogs from leading screening compound suppliers.
ChemMSDX Over 20,000 material safety data sheets for commonly used laboratory chemicals.
http://www.additive-net.de/chemacx
ChemINDEX Ultra 8.0
Chemical Reference & Reaction Database Suite
ChemINDEX Ultra on DVD is an extensive chemical reference library for Windows. Databases of organic reactions and small
molecule properties transform your desktop computer into a chemical information resource. Also included in ChemOffice
Pro.
Benefit
ChemINDEX Small molecule physical property data on over 70,000 compounds.
ChemRXN Organic reaction databases include ChemSelect from Infochem GmbH and a selection from ISI’s ChemPrep, for a
total of over 29,000 reactions.
NCI Database Over 200,000 compounds with anti-cancer drug dose-response data.
AIDS Database NCI compiled database for AIDS anti-viral compounds.
All specifications subject to change without notice. All databases are Windows only.
http://www.additive-net.de/chemindex
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.
Unseren Produktspezialisten für Computational Chemistry und
ChemInformatics erreichen Sie unter: 06172-5905-21.

ChemOffice Ultra 04
Ultimate Drawing, Modeling & Information Suite
ChemOffice Ultra 04 combines ChemDraw Ultra, Chem3D Ultra, E-Notebook Ultra, ChemACX Ultra and The Merck Index in
the world’s premier desktop chemistry suite. By continuing to improve the integration of our powerful applications and databases
into one desktop environment, CambridgeSoft provides you with the ultimate suite to take your research to new
heights.
Product Benefit
ChemDraw Ultra The undisputed standard for chemical drawing, featuring proton NMR with peak splitting and atom-to-peak highlighting,
TLC plate drawing tool, Mass fragmentation tool, Struct=Name name generation using CIP rules, and
structure perspective altering tool.
Chem3D Ultra New Open GL graphics and stereo glasses. Molecular mechanics and dynamics, semi-empirical MOPAC calculations,
and integrated interfaces to GAMESS and Gaussian. ClogP and other advanced property servers for Chem-
SAR/Excel structure-activity calculations.
E-Notebook Ultra Maintain multi-project lab journals with pages from ChemDraw, MS Word and Excel and
spectral software. Search by structure and perform chemical calculations.
ChemFinder Pro Powerful chemical relational database application with fully integrated interfaces for MS Excel and MS Word for
Windows, and more. 3D Query and structure display.
The Merck Index Electronic version of the new Thirteenth Edition with complete contents searchable by structure, substructure, text
and numeric fields. ChemDraw structures with ChemFinder searching.
ChemInfo Pro Reference chemical databases with searchable ChemACX, ChemSCX, ChemMSDX, ChemINDEX, ChemRXN, NCI
and AIDS databases.
CombiChem/Excel Build combinatorial libraries in MS Excel using reagents selected by ChemFinder, showing ChemDraw structures
in spreadsheet cells.
ChemDraw/Spotfire View structures within DecisionSite from ChemFinder or Registration System. Integrate chemical and biological
data, and perform substructure or text searching. Requires Spotfire DecisionSite.
ChemOffice
ChemOffice Pro 04
Premier Drawing, Modeling & Information Suite
ChemOffice Pro 04 unites ChemDraw Ultra, Chem3D Pro and ChemFinder Pro in an integrated suite that completely
fulfills the day-to-day needs of chemists. Draw structures, instantly convert to 3D and communicate your work quickly
and easily in print or on the WWW.
Product Benefit
ChemDraw Ultra The same top-of-the-line ChemDraw included in ChemOffice Ultra.
Chem3D Pro Open GL graphics for more rapid and startling display of models. Molecular mechanics and dynamics program
with ChemSAR/Excel structure-activity calculations.
ChemFinder Pro Relational chemical database engine with integrated interface to MS Excel. Use 3D Query to create queries in
ChemDraw to search ChemFinder databases using presumptive pharmacophore identifiers.
ChemFinder/Office Search for chemical structures in documents, folders and files using Windows “Find” capability.
ChemInfo Std ChemINDEX, ChemRXN, NCI and AIDS databases include property and reaction data. ChemDraw Plugin and
Chem3D ActiveX control allow you to explore chemistry on the web.
All specifications subject to change without notice. ChemOffice Ultra and Pro are Windows only.
http://www.additive-net.de/chemoffice
ChemInfo
ChemFinder
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.
Unseren Produktspezialisten für Computational Chemistry und
ChemInformatics erreichen Sie unter: 06172-5905-21.

ChemOffice WebServer 04
Enterprise Solutions & Chemical Databases
ChemOffice WebServer 04 manages chemical databases and enterprise chemical and biological information applications
using a web browser, ChemDraw Plugin, and Oracle. The complete knowledge management suite.
Application Benefit
MATHEMATICA
The way the world calculates
ORIGIN & ORIGINPRO
Scientific Graphing and Analysis
ChemOffice WebServer
Oracle Cartridge Adds chemically intelligent searching to Oracle; integrates with ChemOffice WebServer solutions.
E-Notebook pages contain Excel spreadsheets, Word documents, ChemDraw drawings and reactions and spectral
data. Can be searched by text, structure or reaction.
Web-enabled lab request, tracking and reporting system with audit trail.
Chemical Informatics
Registration System Assigns corporate registration numbers for compounds based on an organization’s business rules. Includes
duplicate checks with stereochemistry, salt/batch/lot management, data validation and security.
Formulations & Mixtures Uses Registration System to register single molecules, and build and manage formulations from combinations of
these molecules and additives.
CombiChem Enterprise Create a combinatorial library within E-Notebook. The CombiChem module allows users to create separate
Reaction, Reagent, Product and Plate sections to systematically develop and track libraries.
Drug Degradation Maintains full tracking of parents and degradants, including experimental degradation conditions. Full text and
structure searching. Seamless integration with Document Manager and Discovery LIMS.
Inventory Manager Enterprise-scalable systems based on ChemOffice WebServer can be combined with Registration System and
ChemACX Database for complete management of chemical inventories.
Applied BioInformatics
BioAssay HTS Flexible storage, retrieval and analysis of biological data. Designed for complex lead optimization experiments,
the software supports the quick set-up of biological models.
BioSAR Browser Data mining and structure activity relationship analysis program.
Further software for engineering + science More information: http://www.additive-net.de/software
SCIENTIFIC WORKPLACE&WORD
Make creating mathematical
documents easier
CONCEPTDRAW MINDMAP ®
Software for mind mapping, brainstorming
and visual thinking
GAUSS
Advanced Mathematical and
Statistical System
MUPAD PRO
The open Computer Algebra System

Spartan ´02
Spartan´02 is your complete molecular modeling environment. A full range
of modern molecular mechanics and quantum chemical models tuned for
high performance on Intel and AMD based PCs and driven by an incredibly
powerful but user-friendly graphical interface.
Spartan'02 has a single, fully-featured GUI that many consider to be the best
in the business. In very little time, you can build and manipulate molecules,
run molecular mechanics and quantum chemical calculations, display your
results in graphical form and address your chemistry.The GUI provides tautomer
identification, biopolymer models, 2D plots from spreadsheets,
nucleotide builder, visualization of ionization potential surface, and animations.
Spartan'02 provides a wide range of computational methods in order
to address the needs of educators, bench chemists, and professional molecular
modelers.All methods are easily accessed via Spartan's seamless graphical
interface, putting real computational power just a few clicks away.
Tasks performed by Spartan'02 for Windows:
• Energy: Determine total energy (Hartree-Fock, density functional,
Møller-Plesset, advanced correlated), heat of formation (semi-empirical)
or strain energy (molecular mechanics).
• Equlibrium Geometry: Determine equilibrium geometry.
• Transition State Geometry: Determine transition-state geometry.
• Frequency and Intensity: Calculate normal-mode vibrational
frequencies and intensities. Useful not only for calculation of vibrational
spectra but also to establish whether or not a geometry corresponds to
Gaussian03 and GaussView 3.0
Gaussian 03 and GaussView 3.0 expanding the limits of
computational chemistry
Gaussian 03 is the latest in the Gaussian series of electronic structure programs.
Gaussian predicts the energies, molecular structures, and vibrational
frequencies of molecular systems, along with numerous molecular properties
derived from these basic computation types. Gaussview 3.0 is the
full-featured graphical user interface for Gaussian 03.
Investigating the Reactivity and Spectra of Large Molecules
Traditionally, proteins and other large biological molecules have been out
of the reach of electronic structure methods. However, Gaussian 03’s ONI-
OM method overcomes these limitations. ONIOM first appeared in Gaussian
98, and several significant innovations in Gaussian 03 make it applicable
to much larger molecules.
Studying Periodic Systems
Gaussian 03 expands the range of chemical systems that it can model to
periodic systems such as polymers and crystals via its periodic boundary conditions
(PBC) methods. The PBC technique models these systems as repeating
unit cells in order to determine the structure and bulk properties of the
compound.
an energy minimum or to a transition state.
• Conformation: Search conformation space to determine either lowestenergy
conformer or diverse set of low-energy conformers.
• Energy Profile: Scan one or more geometrical coordinates. Useful to
locate a transition state along a reaction coordinate and to analyze
conformational energy changes.
Some methods:
Reworked ab initio and DFT modules • Molecular mechanics (SYBYL, MMFF)
• Semi-empirical (MNDO, MNDO/d, AM1, PM3 • Hartree-Fock • Density
functional methods (local, EDF1, BP, BLYP, B3LYP) • MP2, MP3, MP4, and
LMP2 • CCSD, CCSD(T) • CIS, CIS(D) • G3, G3(MP2) •QCSD, QCSD(T) • Basis
sets: STO-3G, 3-21G, 6-31G(d), 6-31G(d,p), 6-31+G(d), 6-311G(d), 6-
311+G(d,p), cc-pVTZ • ECPs for heavy elements
Spartan 02 is available for Windows, Mac, Linux and IRIX. The Spartan
Student Edition is available for Windows only.
Planned new Features for Spartan 04 (Windows version available in summer 2003):
1. Ab initio calculation of NMR chemical shifts.
2. A QM/MM procedure specifically for the estimation of solvent effects.
3. A fast density functional module for energies and structures of small molecules.
4. A Database comprising approximately 20,000 common organic molecules. Each archive entry
will contain the name, geometry, gas-phase energy, estimated (aqueous) solvation energy,
HOMO and LUMO energies, dipole moment, electrostatic-fit atomic charges. Access will be implicit
based on structure (SMILES).
The manufactor has announced a big priceincrease for version Spartan 04.
ADDITIVE advices to buy Spartan 02 Windows/Mac and Spartan 02 Essential
Windows/Mac now with a 3-year service contract which provides a free update for
Spartan 04 as well as all other updates, bug fixes and Software Enhancements
through maintance release.
http://www.additive-net.de/spartan
Predicting Spectra
Gaussian 03 can compute a very wide range of spectra and spectroscopic
properties. These include:
•IR and Raman
• Pre-resonance Raman
• UV-Visible
• NMR
• Vibrational circular dichroism (VCD)
• Electronic circular dichroism (ECD)
• Optical rotary dispersion (ORD)
• Harmonic vibration-rotation coupling
• Anharmonic vibration and vibration-rotation coupling
• g tensors and other hyperfine spectra tensors
Modeling Solvent Effects on Reactions and Molecular Properties
Gaussian 03 offers the Polarizable Continuum Model (PCM) for modeling
system in solution.
• Excitation energies and related properties of excited states can be
calculated in the presence of a solvent.
• NMR spectra and other magnetic properties.
• Vibrational frequencies, IR and Raman spectra, and other properties
computed via analytic second derivatives of the energy.
• Polarizabilities and hyperpolarizabilities.
http://www.additive-net.de/gaussian