Does your work flow?

Reaxys supports the workflows of your researchers and

students, increases their productivity and elevates the output
of your institution.

www.info.reaxys.com

Superior synthesis for better c

Reaxys supports research and task-based learning
by integrating reaction and substance data search
with synthesis planning.
Easy access to relevant and actionable results
means researchers and students can move more
quickly through the steps in their workflow, improving
efficiency and increasing productivity.
Introducing Reaxys
Time is short, pressure is high and when
there’s too much information to sort through
no one can be effective. Reaxys delivers relevant,
actionable results. What more could you want
from a workflow tool?
Relevant information
Researchers and students can be confi-
dent that they can find exactly what they
need with experimentally validated, not
calculated, data and unsurpassed depth
of quality organic, organometallic and
inorganic chemistry information.
Integrated tools
Reaxys integrates reaction and substance
data search with synthesis planning and
excellent analysis tools, so researchers at
any level of experience can move more
quickly through the steps in their workflow.
Increased productivity
Reaxys delivers relevant, actionable results
displayed so that they can be put into ac-
tion immediately, supporting the chemists’
decision-making process, improving their
efficiency and increasing their productivity.
We spend a lot of time with chemists.
Listening to them and watching them
work has given us enormous insight
into the frustrations they face. Too much
effort to find and acquire the data they
need to start their experiments, too much
time spent validating results, too many
false starts.
In the following pages, we’ll tell you more
about Reaxys and how it can support
your researchers and students, increasing
their productivity and elevating the output
of your institution. You’ll learn a bit more
about how our tools save researchers’
time. We’ll tell you about the extraordinary
quality of information that we deliver and,
last but not least, we’ll show you how easy
Reaxys is to use.
How Reaxys supports
chemistry-related research
Reaxys supports today’s multi-disciplinary
approach to modern research with a wealth of
experimentally validated data from journals and
patents. Researchers and students from all
chemistry-related disciplines will benefit from the
relevant, actionable results Reaxys has to offer.
Synthetic chemistry Environmental chemistry
Experimental reaction and substance Reaxys supports environmental chemistry
data – from organic, inorganic and with information such as toxicant uptake in
organometallic chemistry – in combination biological systems.
with the synthesis planner address the
needs of synthetic chemists. Materials chemistry
While all scientists benefit from coordi-
Medicinal chemistry, biochemistry and nation compounds and catalysts – for
life sciences example in polymer research – alloys,
Researchers in medicinal chemistry, glasses, and ceramics also add value for
biochemistry and the life sciences will find material scientists. Reaxys’ factual data
relevant information, for example structure- on semi- and superconductivity, magne-
activity-relationship data. tism, optical or mechanical properties are
essential for developing new materials for
Analytical and physical chemistry modern applications.
Validated spectral data such as NMR shifts
and additional physical property data lead
to applications in analytical and physical
chemistry.
Experimentally validated reaction
and substance data
Quality and depth of information

The researchers and students you serve need

high quality, relevant information they can trust.
With Reaxys, you can give them experimentally
validated reaction and substance data so they
can spend less time interrogating their results
and avoid false starts.
Extensive coverage Rich heritage
Reaxys has extensive coverage of Reaxys combines the content of the
authoritative information in organic, prestigious databases CrossFire
organometallic and inorganic Beilstein, CrossFire Gmelin and the
chemistry including: Patent Chemistry Database. With
such a rich, time-tested heritage, your
• Single and multi-step reaction data researchers and students can rest
• Information on catalysts assured the information they find meets
• Experimental substance property data their quality standards.
• Reaction procedure texts
Expert selection
Multi-step reactions Expert chemists carefully extract high
Reaxys provides more complete quality, experimentally validated reaction
information about a reaction pathway. and substance data from selected journals Access in-depth, experimentally validated, not calculated, data excerpted from the literature.
With multi-step reactions, chemists and patent literature.
get more insight into the intermediary
steps in a synthetic process. Identifying
precursor reactions to the target will
enhance chemists’ workflows.
Tools to evaluate hit sets and design
synthesis strategies
Time saving

It’s about time. Saving it and maximizing it so

your researchers and students can move with
confidence and ease from a basic idea to a target
compound. And they need to be able to do that
at their convenience: anytime, anywhere.
1

Single-result records Synthesis planner Advanced search functionality

Reactions with the same reactant and
product, but with different reagents,
solvents and conditions, are merged into
one, single reaction record with a unique
tabulated overview. From this same record,
chemists can assess other properties and
evaluate optimum synthesis routes so
they don’t have to spend time manually
de-duplicating their results.
Procedure text from patent publications
reduces the need to go to the patent full
text to check relevance.
A unique synthesis planner supports evalu-
ation of alternative synthetic routes, and
allows to identify and combine selected
reaction steps to generate the most effec-
tive synthesis strategy.
Anytime, anywhere
With flat-rate access, the chemists in your
institution can get the information they
need immediately and simultaneously.
Reaxys is web-based, so they can work
anytime and from anywhere. And, because
there’s no software rollout required and
no limits on access, it’s less administrative
work for you.
It’s easy to conduct a search on Reaxys.
Users can formulate structure and reaction
queries using one of the editors provided.
They have the option of combining their
query with property searches or searching
for properties alone using one of the fol-
lowing methods:
• Form-based Search provides forms
2
for the most common properties and is
suitable for all users.
• Advanced Search gives the expert
user the opportunity to define property
queries by going deeply into the
hundreds of data fields available. 1. Search reactions and plan a synthesis
or
2. Check commercial availability and supplier data for reaction partners
An intuitive interface designed by
chemists for chemists
With Reaxys, your researchers and students
can be confident they’ll find what they need
quickly and easily. That’s because Reaxys was
designed in close cooperation with chemists
from different disciplines and geographical regions
and uses chemistry as an organizing principle.
Development partners
To ensure that Reaxys supports every step
in a chemist’s workflow, we work closely
with development partners from renowned
universities, pharmaceutical and other
chemistry-related industries and govern-
ment institutes.
Filtering results
It’s easy to find, filter and analyze data.
Ranked results are displayed in a conve-
nient, tabulated overview, so chemists can
see the most important information at a
glance. Tools to group, filter and analyze
results make it easier to rank hit sets and
see what’s most relevant.
Interoperability
With Reaxys you can export structures
and reactions together with their data, for
instance, as reaction-data-tables. Formats
supported, at no additional cost, include:
Microsoft Word, Excel, PDF, SD-/RD-/
Mol-File, XML, and RIS (Endnote,
ReferenceManager).
It’s easy to integrate with other systems,
so you can load structures/reactions and
data/text. Reaxys is interoperable with the
Elsevier product suite. Linking to Scopus,
the largest abstract and citation database,
is as quick as a click of a mouse. And it’s
just as easy to access primary research
found on Elsevier’s full-text database:
ScienceDirect.
Usability
1
2
Training and support
Reaxys is easy to use, so the amount
of time you’ll have to spend on training
is minimal. And we’ll be with you, every
step of the way, offering you full support,
including online training, user guides, FAQs
and more.
1. Generate chemical structures from a name
or
2. Draw a structure query
For more information, or to request
a complimentary trial visit:
www.info.reaxys.com

Americas: Europe and all other regions:

E-Customer Service E-Customer Service
360 Park Avenue South Theodor-Heuss-Allee 108
New York 60486 Frankfurt/Main, Germany
NY 10010-1710 Tel: +49-69-5050 4268
Toll Free: +1 888 615 4500 Fax: +49-69-5050 4213
Tel: +1 212 462 1978 Email: nlinfo@reaxys.com
Fax: +1 212 462 1974
Email: usinfo@reaxys.com

Japan:
E-Customer Service
1-9-15 Higashi-Azabu
Minato-ku Tokyo
106-0044 Japan
Tel: +81 3 5561 5034
Fax: +81 3 5561 5047
Email: jpinfo@reaxys.com

Academic
Reaxys® is a trademark owned and protected by
Elsevier Properties SA and used under license.

Superior synthesis for better chemistry

 Elsevier Properties SA and used under license.
Reaxys ® is a trademark owned and protected by
All rights reserved.
Copyright © 2009 Elsevier Properties SA.

Introducing Reaxys: A new workflow tool that

supports chemistry-related research
Reaxys supports research and task-based learning by
integrating reaction and substance data search with
synthesis planning.
Access Reaxys at www.reaxys.com
To learn more about Reaxys visit
www.info.reaxys.com

Superior synthesis for better chem

What is Reaxys?
Reaxys is a research workflow tool designed
by chemists for chemists.
Access Reaxys at www.reaxys.com
It supports your research with relevant
information and productive processes,
elevating the output of your institution.
Reaxys helps you:
• Move more quickly through the steps in your
research by giving you integrated reaction
and substance data search with synthesis
planning.
• Have confidence that you’ll find exactly
what you need with unsurpassed depth of
quality organic, organometallic and inorganic
chemistry information in combination with
excellent analysis tools.
• Save valuable time by integrating relevant
and actionable information, so you can
expect improved outcomes.
With institution-wide, unlimited access you can
get the information you need immediately and
simultaneously. Reaxys is web-based, so you
can work anytime and from anywhere.
Easy access to relevant, actionable results
means you can move more quickly through
the steps in your workflow, improving efficiency
and increasing productivity.
Extensive coverage and a rich heritage
Reaxys has extensive coverage of authoritative
information in organic, organometallic and
inorganic chemistry including:
• Single and multi-step reaction data
• Information on catalysts
• Experimental substance property data
Reaxys combines the content of prestigious
databases CrossFire Beilstein, CrossFire
Gmelin and the Patent Chemistry Database.
With such a rich, time-tested heritage, you can
rest assured the information you find will meet
your quality standards.
We’re here to help. Americas:
You can reach one of 360 Park Avenue South
our customer service New York, NY 10010-1710
representatives at: Toll Free: +1 888 615 4500
E-Customer Service Tel: +1 212 462 1978
Fax: +1 212 462 1974
usinfo@reaxys.com
Reaxys gives you an advantage Superior, comprehensive reactions
A single, unified source for reactions data that
Synthesis planner is harmonized and matched so you don’t have
A synthesis planner to support evaluation to waste valuable time manually accumulating
of alternative synthetic routes, identify and data.
combine selected reaction steps and generate
the most effective synthesis strategy. Multi-step reactions
Multi-step reactions gives you more insight
Experimentally validated data into the intermediary steps in a synthetic
Experimentally validated, not calculated, process and makes it easier for you to identify
reaction and substance data so you can spend precursor reactions to the target, enhancing
less time interrogating your results and avoid your workflow.
false starts.
Relevant results Our customers are at the heart of everything
Sophisticated relevance ranking algorithms, in that we do
combination with state-of-the-art filtering tools,
gives you more relevant results than any other Reaxys is easy to use, so the amount of time
chemistry resource. you’ll have to spend getting up to speed is
minimal. And we’ll be with you, every step of
Data on the desktop the way, offering you support with webinars,
Experimental data delivered to the desktop, or user guides, FAQs and more.
pointing you to the publication that contains
the data you’re looking for, so you don’t have To get the most out of Reaxys visit our Training
to read irrelevant articles or wait for document Center at www.info.reaxys.com.
delivery.
Search reactions and plan a synthesis
Japan: Europe and all other regions:
1-9-15 Higashi-Azabu Theodor-Heuss-Allee 108
Minato-ku, Tokyo 60486 Frankfurt/Main,
106-0044 Japan Germany
Tel: +81 3 5561 5034 Tel: +49-69-5050 4268
Fax: +81 3 5561 5047 Fax: +49-69-5050 4213
jpinfo@reaxys.com nlinfo@reaxys.com
 Reaxys Quick Reference Guide

Copyright © 2010 Elsevier Properties SA. All rights reserved.

Reaxys ® is a trademark owned and protected by Elsevier Properties SA and used under license.
 Table of Contents

1 The basics – where to find what?

2 Homepage
3 My Settings
4 Generate a structure from a name
Reactions
5 Query tab
6 Query tab – Conditions (Form-based)
7 Query tab – Conditions (Advanced)
8 Results – general overview
9 Results – reactions tab
10 Results– filter by
11 Synthesis Plans
12 Output
13 History
14 My Alerts
Substances and properties
15 Query tab
16 Query tab – Properties (Form-based)
17 Query tab – Properties (Advanced)
18 Results overview
19 Substances (Table) tab
Substances (Grid) tab
20 Text, authors and more
21 Query tab
22 Citations tab

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 1
The basics
Where to find what?

To start Reaxys, go to www.reaxys.com

To find more user tips, go to www.info.reaxys.com. Here you can find:

• Registration form for the Reaxys newsletter
• Training & Support information, with
o Training Center giving access to various instructional materials (demos, videos, manuals)
o Webinar schedule offering regular training sessions and registration form
o Frequently Asked Questions
o Downloads of software (plug-ins, structure editors) and of documentation (training materials)
o Customer Care Contact details:

Europe, Middle East, Asia and Africa +49 69 5050 4268 nlinfo@reaxys.com
Americas +1 888 615 4500 usinfo@reaxys.com
+1 212 462 1978 if calling outside USA & Canada
Japan +81 3 5561 5034 jpinfo@reaxys.com

Last revision 11-Feb-10.

 2

Homepage
1 Main Navigation:
The following screens are available
- Query
- Results
- Synthesis Plans
- History
- My Alerts
- My Settings
- Help & Register, Login

2 Query tabs
- Reactions
- Substances and properties
- Text, authors and more

3 Generate structure from name

A chemical name will be translated
into a structure.

4 Structure/reaction window
Window to add a structure or reaction
with additional search possibilities.

5 Add Reaction/Bibliographic data

The Conditions (Form-based) and
Conditions (Advanced) links allow
entering further reaction or
bibliographic data constraints.

How to find the preparation of a compound? 6 Search button

1. Ensure the reaction tab is selected and double click the drawing pane Launch a search.
2. Draw the desired compound structure in your preferred editor and click “Transfer Query” Command buttons
3. Click the search button and browse the result. 7
Clear, load or save a query. The Load
feature also supports batch querying.
Note: an Auto-Search algorithm starts if an "As Drawn" search has no hits; Reaxys performs a "substructure on
heteroatoms" search, and then a "substructure on all atoms“ (if no hits are found). When a structure/reaction
query is combined with a factual query, this feature is turned off.

Last revision 11-Feb-10.

 3

My Settings
1 My Settings
Select this tab to
- Modify application settings
- Modify personal data
- Change password

2 Modify Application Settings

Select this item to specify your
preferred Structure editor, Reaction &
Substance default search options, Nb
of hits per page and Highlights colors.

3 Structure editor
Choose your preferred editor. Find
information on download of the plugin
required for the use of external
structure editors.

4 Reaction/Substance search
options
Define the default search options for
reactions and/or substances query.

5 Hits per page

Select preferred number of displayed
hits on the Results menu.
6 Highlights colors
Select preferred colors to highlight the
searched structure and/or text/data.

7 Back & Save buttons

Note: the default search settings can be changed through the My Settings menu. Click the Save button and a Confirm new settings with Save or
confirmation that your settings have been updated is displayed. The new settings will be effective from the use Back to return to the item list.
next time you login.

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 4

Generate a structure from name

Available on the Reactions and

Substances & Properties query tabs.

1 Generate structure from name

button
Click this button to open an input field.

2 Input field
Enter a chemical name as systematic
name or trivial name, an InChI key, a
CAS Registry number or a SMILES
string. Click submit to launch
structure generation.

3 Structure/reaction window
The generated structure is displayed
in the structure/reaction window, you
can now:

a) Start the search immediately.

b) Edit the structure by double
clicking the box (or by doing a
right-click); modify it in the
Structure editor.
c) Define the search type, add
further search conditions or/and
select additional query options.

Note: this option only works if the corresponding compounds are available in the Reaxys database.

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 5

Reactions query tab

1 Structure/reaction box
This window contains the requested
structure or reaction, with additional
query features. It is also possible to
copy the structure to the Substances
and Properties query tab.

2 Search as/by
If needed, define the role of the
substance.

3 Select the search type

Select how the structure should be
searched: as drawn (including
possible query features added in your
structure) or as substructure search.
(In a substructure search the results
include additional substituents).

4 Additional query options

Select additional options to refine
your search.

5 Add further search conditions

Click the Conditions (Form-based) or
the Conditions (Advanced) links to
refine your search by adding further
reaction or bibliographic data
constraints (e.g. a yield or/and author
constraint).
How to load a saved query? Search
1. Ensure you are on the query tab and click the load query button
6
Click this button to launch the search.
2. Browse to locate your saved XML file and click open A search progression box appears
allowing you to cancel your research
or to view your hits retrieved.

Last revision 11-Feb-10.

 6
Reactions query tab
Conditions (Form-based)
1 1 Reaction data
6
Specify reactant name, product
name, reagent, yield and/or all
3 reaction fields.
2 Various selected fields are combined
with the Boolean operator AND.

2 Operators
Select the appropriate operator from
the drop-down menu.

3 Selection list
4 Selection appears when typing entry.

4 Numeric Field
For a numeric field select the
operator followed by entering the
number or range in the text box.
5
2 6 5 Bibliographic data
Specify authors, patent assignee,
journal title, title, patent number,
patent country code, publication year
3 and/or title/abstract/keywords.
Various selected fields are combined
with the Boolean operator AND.
6 Expand Index feature (for all
search fields)
The box allows convenient index
Note: the Conditions (Form-based) link opens up forms containing commonly used fields for the given search browsing and multiple entry
form; they are grouped as either Reaction Data (such as yield or reagent name) or Bibliographic Data (such as selections. Click the Transfer button
journal title or patent assignee). The “All Reaction fields” and “Title/Abstract/Keywords” fields are text fields; use to add the selected data to the query.
Boolean operators to search these fields.

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 7
Reactions query tab
Conditions (Advanced)
1 Show Fields and Operators
Expand the fields list. Manually select
the field code from the hierarchical
list or use Search for Field button.

2 Fields Category
Click the + sign to expand the
needed fields list.

3 Search for Field button

Type the name of the desired
constraint, and click this button to
locate the field.

4 Operators
Select the appropriate operation from
the drop-down menu.

5 Expand Index feature (for all

search fields)
The box allows convenient index
browsing and multiple entry
selections.
Note: the Conditions (Advanced) allows entry of complex and sophisticated property queries in combination 6 Transfer the field data
with the structure or reaction queries following two ways: Select the needed data entry(ies).
1. Type the query directly into the query box, with single quotes around the field data, Click the Transfer button to add the
2. If the necessary field code is unknown, locate it using the Show fields and Operators hyperlink. data to the query

7 Check Syntax
Allows query verification in case of
manual entry.

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 8
Reactions results
General overview
1 Breadcrumbs
Graphical navigation helps keep track
of your results analysis.

2 Create Alert
Click this link to create an alert.

3 Reactions/citations tab
Reactions tab is displayed by default,
but you can switch to the citations
tab.

4 Filtered by
Refine results by applying filters
linked to the reaction (yield, record
type, reagent/catalyst, solvent,
reaction type, no. of steps) or linked
to bibliographic data (document type,
authors, patent assignee, journal title
and publication year).

5 Tool bar
Access Limit to Selection, Output,
and Sort by features.
6 Maximizer/minimizer tool
Increase or decrease the size of your
displayed structures.
7 Reaction results
Gives a quick overview of the results
displayed with key data in a table.
Display the title and the abstract, the
original article or patent (Full Text)
and access related information in
Have a look at the breadcrumbs at the top of the screen; it shows the actions done on your initial hitset. Click Scopus (View citing articles).
one of the red-framed boxes to quickly jump to a previous set of data or initial query.

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 9
Reactions results
Reactions tab
Click or a structure to get a pop-up
menu with information or sub items.
1 Display further options & data
Reaxys – RN (Reaxys registry
number), MF (molecular formula),
CAS-RN (CAS registry number),
show details (display information as
physical-, spectral- data etc), copy
structure to Clipboard/Query screen,
copy reaction to Query screen.

2 Access bibliographic details

Display the title/abstract, the full text
of your reference and view citing
articles in Scopus. Show experimental
procedure excerpted from patents.
View scheme of multi-steps sequence
as a synthesis plan.

3 Commercial availability
Access the commercial availability of
a substance and leads to appropriate
companies (eMolecules/Symyx ACD).

4 Limit to selection
Select the important hits and click this
button to restrict your hitset.
5 Output
Export data in the desired format.
6 Sort by
Sort results ascending or
descending by Reaxys-RxID,
reactant & product availability, Nb of
The navigation tool to the right of the screen allows you to easily jump from one hit to another, or to the
references, yield, MW of product or
first/last hit, without need of scrolling down multiple times.
Reaxys ranking (default).
Note: information on the citations tab of the reactions results window can be found on page 22.

Last revision 11-Feb-10.

 10
Reactions results tab
Filter by
Filter by Value 1 Filter by
5 Select filter(s) linked to reaction
1 specifications:
- Yield
2 - Record type
- Reagent/catalyst
- Solvent
4 - Reaction type
- No. of steps

2 By Value tab: flexible filter

Enter a specific value or a range to
refine result sets with more options.

3 By Group tab: pre-defined list

4 Check boxes to limit or exclude
Filter by Group entries of the pre-defined selection.
Effect of Filter by ‘Yield’ on Breadcrumbs
6 Limit to/exclude buttons
4
Click the appropriate button.
3 Refine on Filter field
5
Click the More button to expand the
4
scope of the selection, and to further
refine the filter by feature. Sort the
chosen data by Value or by
Occurrence.

6 Filter by
Specify filter(s) linked to bibliographic
data:
- Document type
Note: filter by feature allows for rapid and easy refinement of your results. Click the double arrows to expand - Authors
the selection list. Two filter options are available for each reaction specification: - Patent assignee
1. To retrieve a pre-defined selection list, use the by Group tab. - Journal title
2. To specify a filter value or range (flexible filter), select the by Value tab. - Publication year

Last revision 11-Feb-10.

 11

Synthesis plans

Click Synthesize below any chemical

structure in any of the results tabs to
get the Synthesis Plans page.

1 Undo, open and save buttons

To undo last action, open or save
synthesis plans. Click on the X of the
tab to delete an unnecessary plan.

2 Copy plan to new page

Opens a new tab of your current
synthesis plan, where you can
develop another retrosynthesis.

3 Output
Export Synthesis plan

4 Synthesis plans representation

Choose horizontal tree or vertical tree
for the display of your plan.

5 Modify
Modify discards the already defined
synthetic step and proposes other
preparations for the compound.

6 Synthesize
Click the synthesize link to display
various preparations for a compound.
Click the add button of the selected
step to incorporate it in your plan.
Note: the overall scheme of multi-step reactions can be displayed in the synthesis plans page. A click on the Commercial availability
View Scheme hyperlink opens the multi-step sequence as a new synthesis plan for a better overview. 7 Access the commercial availability of
a substance and leads to appropriate
companies (eMolecules/ACD).

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 12

Output
1 Output
Choose the type of results to export:
1
2 to
2 Define the format of exported file:
PDF/Print, XML, Microsoft Word or
Excel, TXT for Literature
Management Systems, or RD File.

3 3 Include the following headline

Check the box and enter a headline
4 that will be shown on each page of
the document.

4 Output range
5 Define the hits to export: all hits,
selected hits (select it before clicking
5 the output button), or a range (enter it
in the box).

5 Output contains
Define the type of data to export.
6 Reactions output: include structures
and/or experimental procedure, all
5 available data or identification data
only.
Substances output: include structures
and all available data or identification
data only or select data.
Citations output: include structures
and/or abstracts

6 OK button
Note: output function is available on each of the results screens; it allows the export of any type of hitset Click the OK button to launch your
(reactions, substances and bibliographic data) in any desired format. In the substance details table, click select export. Click cancel to stop this
data to choose the type of property you want to export. action.

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 13

History
1 Temporary lists
The upper part of the table shows all
hitsets from the current session.
5 Click View to display a list as active
hitsets in the results page.
4 Click Store (enter a filename and
comment) to save a list.

2 Saved lists
1 The lower part of the table shows the
hitsets stored by the user. All saved
hitsets are displayed if the user is
logged in to Reaxys.
Click remove to delete a saved list.

3 Query column
Click Edit to display the query
2 associated with the hitset in the query
page
Note that hitsets resulting from
filtering will not display the query in
this column
3
4 Combine hitsets
Select two or more lists by checking
5 the box closed to the query column;
the combine hitsets button becomes
available and will provide graphical
5
tools to combine the selected hitsets
in various ways.

If 2 hits selected If >2 hits selected

Note: the history table displays all current-session hitsets resulting from queries or from any analysis of your
results; the most recent hitsets are shown at the top of the list. Here you can also graphically combine hitsets.

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 14

My Alerts
My Alerts menu displays the list of
available alerts together with the
1 given result sets.
6
1 How to create an alert?
Create and run a query. On the
results menu, click the Create Alert
link located just below the Query
5 breadcrumb. Fill in the Alert form and
click the Save button.

2 View results button

Click this link to jump to the Results
2 menu and access the hits linked to
your alert.

3 Modify alert
Modify the options of your alert
4 (Name of Alert, Copy to,
Comment/Description, Frequency and
3 Email format). Click the Save button.

5 Delete
Check the box closed to the alert
6 name column; the delete button
becomes available and will discard
the concerned alert.

Note: alerts are user-defined search queries stored on the Reaxys server, so that they can be accessed and
retrieved any time you log-in to Reaxys. You can choose to run it either monthly or each time the database is
updated. You will receive an alert notification by email with a link to Reaxys allowing you to access the Alert
results. Alerts are by default sorted by their Name.

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 15
Substances and properties
Query tab
1 Structure/reaction box
This window contains the needed
structure, with additional query
features. Two buttons enable the
structure to be copied to the reactions
query tab, and also to delete it.

2 Search as
Define the type of structure search: as
drawn (including possible query
features added on your structure), or
Substructure search.

3 Additional query options

Select additional options to refine the
search.

4 Further options
If needed, add further options, such
as Include related Markush or
Number of Ring Closures …

5 Add further search conditions

Click the Properties (Form-based) or
the Properties (Advanced) links to
enter further substance or
How to find information on specific compounds? bibliographic data constraints.
1. Ensure the substances & properties tab is selected and double click the drawing pane Search
2. Draw the desired compound structure in your preferred editor and return to Reaxys by clicking the 6
Click this button to start searching
transfer button
3. Click the search button and browse the result.

Note: Reaxys remembers the last query form used, and will reopen it in the next session; the substances and
properties query tab can then become an entry form.

Last revision 11-Feb-10.

 16
Substances query tab
Properties (Form-based)
1 Substance data
Specify Search text in all facts/
Search for (to add several terms in
this text box, separate them with a “;”;
they will be combined with the
Boolean operator OR), identification
data, physical data, spectroscopic
data, bioactivity data and/or
ecotoxicological data.
Various selected fields are combined
with the Boolean operator AND.

2 Operators
Select the appropriate operation from
the drop-down menu; for a numeric
field enter the number or range in the
text box.

3 Bibliographic data
Specify authors, patent assignee,
journal title, title, patent number,
patent country code, publication year
and/ or title/abstract/keywords
Various selected fields are combined
with the Boolean operator AND.
Selection list
Note: the Properties (Form-based) link opens up forms containing commonly used fields for the given search
4 Selection appears when typing entry.
form; they are grouped as either Substance Data (such as spectra or solubility data) or Bibliographic Data
5 Expand Index feature
(such as journal title or patent assignee). The “Search text in all facts” and “Title/Abstract/Keywords” fields are
text fields; use Boolean operators to search these fields. The box allows convenient index
browsing and multiple entry
selections. Click the Transfer button
to add the selected data to the query.

Last revision 11-Feb-10.

 17
Substances query tab
Properties (Advanced)
1 Show Fields and Operators
Expand the fields list. Manually select
the field code from the hierarchical
list or use Search for Field button.

2 Fields Category
Click the + sign to expand the
needed fields list.

3 Search for Field button

Type the name of the desired
constraint, and click this button to
locate the needed field.
4 Operators
Select the appropriate operation from
the drop-down menu.

5 Expand Index feature (for all fields)

The box allows convenient index
browsing and multiple entry
selections.
Transfer the field data
6 Select the needed data entry(ies).
Click the Transfer button to add the
data to the query.

7 Check Syntax
In case of manual entry of the query
Note: The Properties (Advanced) allows entry of complex and sophisticated property queries in combination into the Advanced search box, check
with the structure queries following two ways: the used syntax by using the Check
1. Type the query directly into the query box, with single quotes around the field data, Syntax hyperlink.
2. If the necessary field code is unknown, locate it using the Show fields and Operators hyperlink.

Last revision 11-Feb-10.

 18
Substances and properties
Results overview
1 Breadcrumbs
Graphical navigation helps keeping
track of your result analysis.

2 Substances (grid)/substances
(table)/citations tab
The substances (table) tab is
displayed by default, but you can
switch to the substances (grid) or
citations tab.

3 Filtered by
Refine results by applying filters
linked to the substance (molecular
weight, number of fragments,
physical data, spectroscopic data,
bioactivity and natural product) or
linked to bibliographic data (docu-
ment type, authors, patent assignee,
journal title and publication year).

4 Tool bar
Access limit to selection, output, sort
by features.

5 Maximizer/minimizer tool
Increase or decrease the size of
displayed structures.
Note: information on the citations tab of the substances results window can be found on page 22. 6 Substances and properties results
Gives an overview of the results
displayed with key data in a table.
Show details & data hyperlinks allow
displaying properties for each hit.

Last revision 11-Feb-10.

 19
Substances and properties
Substances (Table) tab
Click or a structure to get a pop-up
menu with information or sub items.

1 Additional information / sub items

Reaxys –RN (Reaxys registry
number), MF (molecular formula), MW
(molecular weight), CAS-RN (CAS
registry number), Show details (display
information as Structure/compound
data), Copy Structure to Clipboard/
Query screen, View related Markush.

2 Commercial availability
Access the commercial availability of a
substance and leads to appropriate
companies (eMolecules/ACD).

3 Show/Hide details button

4 Structure/compound data
Find details about structure/
compound.

5 Available data
Links to Hit Data and to All Available
Data (from organic, inorganic &
organometallic sources). Data
excerpted from Gmelin has a from
Gmelin flag.

6 Sort by
Sort results ascending or
descending by Reaxys-RN, Comm
Availability, Molec Formula, Nb
Fragments, Publication Year, Mol
Weight and Nb of References (default).
Click a specific link in the available data column to only expand the needed data.

Last revision 11-Feb-10.

 20
Substances and properties
Substances (Grid) tab

1 Grid view
For a quick overview results are
displayed in a grid.

2 Additional Information/sub items

Click a structure to get a pop-up
menu leading to additional information
or sub items.
Reaxys –RN: Reaxys registry number
MF: molecular formula
MW: molecular weight
CAS-RN: CAS registry number
Show Details: display information as
Structure/compound data
Plan a synthesis: develop your
retrosynthesis
Copy structure to clipboard

3 Commercial availability
Access the commercial availability of
a substance and leads to appropriate
companies (eMolecules/ACD).

4 Output
Export results in the desired format.

5 Available data for this substance

Various red hyperlinks display the
information available by substance.

Last revision 11-Feb-10.

 21
Text, Authors and more
Query tab

1 Search page
Enter Quick Search,
author(s)/assignee(s), journal title,
patent number, patent country,
and/or publication year.
1 Different specified fields are
combined with the Boolean operator
2 AND.

2 Quick Search
Enter free text and combine it with
the Boolean operators of your choice.
If needed use truncations.
3 4 Truncation:
”*” = any number of characters
“?” = one character

3 Text field/selection list

Selection appears when typing entry.

4 Expand Index feature

The box allows convenient index
browsing and multiple entry
selections.
If several terms are chosen in one
5 field, they are combined with the
Boolean operator OR (;).

5 Entry example
Hints how to enter your search term
are displayed below each of the field
data boxes.
Note: in the Quick Search box you can use and enter the following Boolean operators: AND, OR, PROXIMITY,
NEAR and NEXT.

Last revision 11-Feb-10.

 22
Text, authors and more
Citations tab
1 Filter by
Refine search results by applying
bibliographic (document type,
authors, patent assignee, journal title
and publication year), reaction or
substance filters.

2 Output
Export results in an appropriate
format.

3 Sort by
Sort results ascending or
descending by Document Type,
Authors, Journal Title or Publication
Year (default).

4 Abstract/Reactions/Substances
Display the abstract, and show all
reactions or show all substances
which are related to the article.

5 Source
Find here the literature reference.
Display the original text with the Full
Text link and access related
information from Scopus with the
9
View citing articles link.
The Times cited column displays the
Reactions - and Substances & Properties - citations tabs have almost the same layout and content as the number of articles from Scopus citing
bibliographic citations tab. The only differences are the presence of one additional link on each of those tabs a specific reference.
and additional filters:
- Reactions results/citations tab: presence of Hit Reactions in this article (# out of total #) link
- Substances & properties results/citations tab: presence of Hit Substances in this article (# out of total #) link

Last revision 11-Feb-10.