CAS SCIFINDER®

QUICKREFERENCEGUIDEContents
3 Solution Interface
3-4 References Search
5-6 Substances Search
7 Advanced Search
8 CAS Roles
9 CAS Lexicon
10-11 Reactions Search
12-15 Retrosynthesis Planner
16 Markush
16 CAS PatentPak®
17 Suppliers Search
17 ChemDoodle®
18 Prior Art Analysis
18 Login, Feedback, Training, Support

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Solution interface and References search
Main interface
The options below are found on the main interface in CAS SciFinder.

Access CAS Formulus®
and CAS AnalyticalMethodsTM

Click the CAS logo
to return to the mainsearch page

Accessalerts

Combinesaved sets

Access accountsettings

Search interface
CAS SciFinder features a streamlined search interface.

Save answers, create
alerts, add to project,and share results
Download

Access user-specificcontent recommendations

Enter the query

Access projects,
saved items, history,
downloads, andsubmit feedback

Execute the search orpress ENTER
Access fielded search, available for
substances and references
Launch thestructure editor

References search results

Performing a References search provides you with access to a full result set inan easy-to-use interface where:– References are default sorted by relevance with customizable sorting options.
– You can focus your answer set further using filters.
– You can save searches, send a link, set up alerts, or add results to a project list.
– You can quickly access full details for any of the references displayed.
View indexed
substances

View indexed
reactions
Combine current with saved set
Deselect applied filters

Loadmore potentiallyrelevant results

Download answers
Sort answers

Clear all filters

Change how answers
are displayed

Save or addto projectClick title to open reference detail

Select Filter by orExclude, then selectfilter categories

Search any text within
this answer set

Access full-text options

Retrieve substance, reaction, or citation data for this reference

Select filters to refine answers

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Reference detail and search operators
Reference detail
Access full details for each reference found in CAS SciFinder.

View forward and backward citations

Table of contents
provides a quick overview
and navigation to content

View bibliographic
details

Get prior art for this patent

Patent family and priority
application information

Boolean operators

PDF displays original patent PDF
PDF+ displays the full text with a table of marked-up substances
Viewer displays the interactive version of annotated full text

You can use logical operators to create precise text queries.
Use parentheses to group logical expressions, such as related terms using "OR", ex:(flavor or odor) and menthol not cigaretteAND

Requires both terms to be present within the document

ORRequires either one or both terms to be present (connect synonyms with OR)

NOTExcludes documents from an answer set containing the word(s) after NOT

Wildcards allow for more comprehensive results in reference, substance, and filter searches.
Internal and right-hand truncation is possible.
*Replaces 0 to any number of characters

ex: polymorph* | immunoglobulin*conjugate*?

Replaces 0 or 1 character in reference searching

ex: benzonorbornen?

Phrases containing double quotes will be searched as a precise phrase.
Ex: a search for "Programmed cell death protein" only finds results that exactly match:“Programmed cell death protein”.
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Substance name and structure search
Substances search
You can search substances by placing one or more substance names or identifiers into the query box.
You can also draw or edit a structure. Below are name search option examples.
Streptomycin
Finds Streptomycin record
57-92-1
Finds Streptomycin record, uses CAS Registry Number® as identifier
Streptomycin sulfate
Finds three records: Streptomycin, Streptomycin sulfate, and Sulfate"Streptomycin sulfate" Streptomycin Finds two records: Streptomycin sulfate and StreptomycinSulfoximin*
Finds all names that start with the stem Sulfoximin
WO2019234160
Finds all indexed substances for this patent
Click to draw newstructureEnter chemical name query

Click query structure to edit
Add advanced search fields

Check to perform Markush search

Substances search results

Substances search results are displayed in an intuitive interface where you will see the most relevant
results for your search, including critical property information and high-resolution structure images.
Select type of structure
match
Change sort criterion
Change amount of details displayed

Click CAS
Registry Numberto open details

Analyze structure
precision

Click on structure toopen flyout window

Start Chemscape Analysis

Search a (sub)structure within
this set of substances

Reference Roles show which new
information was reported about asubstance in the literature

Retrieve data
related to substanceOpen editor withthis structure

Download .sdf or .mol.
Copy Smiles to Clipboard

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Substance detail and structure editor
Substance details
When you click a CAS Registry Number for one of your Substances search results, substance details
including structure, molecular formula, properties, and further data are displayed.

GHS Hazard pictograms,
full list in tab at bottomof page

Molecular formula in hill order
Systematic name

Key properties

The chemical identifier list contains SMILES, InChI,
systematic, trivial, and trade names. Names are extracted
from analyzed publications
Properties and spectra are either listed
or available in linked source publications

CAS Draw editor
You can define structure and reaction queries using the CAS Draw structure editor.
Import and export structure files

Lasso | Marquee tool
Draw atoms and bonds | Eraser

Enter CAS Registry Number, SMILES,or InChI to create structure

Learn about keyboard shortcuts(e.g., drawing hetero atoms easily)

Pick element symbol from periodic table | Shortcuts

Hetero atom and H
isotope selection

Variable selection | Define own variables (R Groups)
Add attachment point to fragment | Select from templates
Add positive charge | Add negative charge

Draw bonds. indicate further
options are available

Repeating groups | Carbon chain tool
Define variable point of attachment at ring | Lock rings
Lock atoms | Rotate/Flip fragment

Draw rings
Resize window

Reaction role | Atom mapping
Bond mapping | Draw reaction arrow

Type element symbol to draw

CAS SciFinder Quick Reference Guide Commercial | 6Advanced Search
Performing an Advanced Search
You can perform specific References and Substances searches using fields found on the main search
page in CAS SciFinder.
– Operators are processed in this order: OR, AND, NOT– Operators are not available for a search using a single advanced search field– Wildcards are allowed, e.g., peek*– Use up to 50 Advanced Search fields (49 if also using the main search field)

Change field

General search boxDefine operator between search fields
Add more specific fields

Advanced Search examples
Advanced References Search

Advanced Substances Search

Operator to combine search fields

Query interpretation:"pollution monitoring" and (polyethyleneor polypropylene)

Query interpretation:
Steel with tensile strength property
information
Click 'Edit Search' to modify
the Advanced Search

Available Advanced Search fields
You can utilize many search fields and categories as part of an Advanced Search query, including:
References Search– Authors– Publication Name
– Organization– Title– Abstract/Keywords– Concept– Substances– Bioactivity Data– Publication Year– Document Identifier– Patent Identifier– Publisher

Substances Search– Molecular Formula– CAS Registry Number– Chemical Identifier– Document Identifier– Patent Identifier– Experimental Spectra– Bioactivity Data
– Biological– Chemical Properties– Density– Electrical– Lipinski– Magnetic– Mechanical– Optical and Scattering– Structure Related– Thermal

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CAS Roles
CAS Roles overview
Roles are linked to substances, allowing you to find focused publications connecting a substanceof interest to its specific role within the scope of the publication.
– Super roles are broad categories and comprise all related specific roles. Examples are Analytical Study,Preparation, or Occurrence.
– Specific roles are more precise, relating to aspects such as the use of the substance in an analytical study
as an analyte (Analyte) or the occurrence of a compound in an organism (Natural Product Occurrence).

Roles in substance results
From a search on substance(s), the roles filter will indicate the types of roles that are connected to thesubstance(s) in the publications.
Example of 'reference roles'appearing in a substance answer set

Number of substance(s) in theanswer set with that role

Roles in reference results
Roles will appear as a filter in reference results whenever you have retrieved hits in the substanceindexing segment of the records, i.e., by retrieving substance names or performing a crossover after
substance-based searches.
Example: I am interested in the subject of (marine) pollution. How can I find publications wherepolypropylene is specifically described as a pollutant?
The search for polypropylene retrieves many references. The substance role window shows all roles thatapply to Polypropylene in this answer set. The Pollutant role indicates there are 3,661 publications that
describe polypropylene as a pollutant. The Search Within function or concepts can be used to restrict
results to marine pollution.

After clicking 'View All‘, more
specific roles can be selected

Every publication in this set of 3,661 references
discusses polypropylene in the context of a pollutant

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CAS Lexicon
CAS Lexicon overview
The CAS Lexicon is an ideal tool to understand CAS concept hierarchies, identify scientific expressions,gather relevant keyword synonyms for query building, or perform narrow and focused Lexicon searches.
The CAS Lexicon is an ontology of CAS Concepts. CAS Concepts are controlled terms describing
the focus of a publication. They are added manually by CAS scientists, based on full-text analysis.
The CAS Lexicon contains subject, chemical class, and taxonomic indexing terms in a hierarchy withbroader and narrower terms. Concept indexing will be done on the highest level of detail possible, given
the information present in the source document. Broader terms do not include more detailed concepts.

Access and navigation
Start by clicking on ‘CAS Lexicon’ on the landing page, enter a concept orsynonym and navigate through the hierarchy of broader and narrower terms.
Only one hierarchy level is shown at a time.

Users can build highly specific CAS Lexicon search queries by selecting concepts and adding themto the query window on the right. Only the selected CAS Concepts will be searched.

Click on a narrower term
to see its subcategories
Clicking ‘Search‘ executes the search.
Hits will be highlighted in the record detail

Operators can be used tocombine different concepts

Click ‘Add to Query‘ to populate thepane on the right with selected terms

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Reactions search
Performing a Reactions search
Reaction queries can be set up using CAS Reaction Numbers, substance names, CAS Registry
Numbers, document identifiers, a chemical structure or text-based reaction searching.
Select reactions

Click on reaction query to edit

Reactions search results
By default, reaction search results are grouped into schemes with identical reactants and products.
A panel of filters, including yield and steps, allows for further refinement.
Change grouping to 'By Document‘ or 'By Transformation'

Save, alert, and share options

View by structure match
Click on structure to view
substance information

Send to CAS Draw
Yield fordisplayed reactions

View suppliers

View reaction reference
Filter reaction results

View reaction
details

Access annotatedpatent full text

Get similar reactions

For single-step, single-stem reactions, you may view similar
reactions based on the similarity of adjacent atoms to the specificreaction center.
– Broad: Retrieve reactions that share a reaction center with theselected reaction.
– Medium: Retrieve reactions that share a reaction center as wellas adjacent atoms.
– Narrow: Retrieve reactions with a shared reaction center andextended atoms and bonds.
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Reaction details
Reviewing Reaction details
The details of a reaction provide you with access to information including solvents, catalysts, reagents,conditions, and experimental protocols extracted from the publication and its supplement.
Search for similar reactions

Reaction reference

View all authors

View alternatives

View detailed procedures

View characterization data

Overview of transformations

Further important notes

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Retrosynthesis planner
Launching the tool
There are two primary ways to launch the ‘Retrosynthetic Analysis’ in CAS SciFinder:
1. Draw or import a structure into the retrosynthesis draw window accessed by clicking on the‘Retrosynthetic Analysis’ option on the landing page. The drawn substance can be novel.
2. Click on the ‘Start Retrosynthetic Analysis’ option found on the substance flyout window.

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1CAS SciFinder Quick Reference Guide Commercial | 12Retrosynthesis planner
Selecting plan options
You can edit plan options to:– Increase the synthetic depth.
– Protect bonds through the entire synthetic route.
– Define bonds to be broken in the first disconnection.
– Change the starting material cost limit.
– Create a predictive plan with more meaningful alternatives, e.g., poly or heterocyclic molecules.
Once you have selected the desired options, click the ‘Create Retrosynthesis Plan’ button.
Change the number of
disconnections in the plan

Break bond in firstdisconnection

Protect bond(s)in entire plan

Clearselections

Select uncommon or rarerules supported by fewer
literature examples

First bond to be broken

Protected bonds

Change upper cost limit for starting
materials (USD/mol or USD/g)

Generate plan

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Retrosynthesis plan and alternative steps
Open the plan
An Experimental plan is typically available within a few seconds. The calculation ofa Predictive Retrosynthesis Plan can take longer.
Exclude steps orsubstances

Download, Share, and Save your plan
View plan steps

View plan information

Edit planoptions
Switch predictedsteps on/offShowexperimentalsteps

Blue lines mark experimental steps

Green dotted lines
indicate predicted steps

Adjust scoring options

Review and selectalternativedisconnections

Alternative steps
Get an overview of all experimental and predicted disconnections along with the evidence reactions
displayed as a reaction answer set. You can access these evidence reactions from either the (1) linkin the steps overview or (2) alternative reaction scheme.

2
1Grouped similar reactions

Evidence reactions for(predicted) disconnectionof precursor C

CAS SciFinder Quick Reference Guide Commercial | 14Retrosynthesis scoring options
Scoring options
For plans with predicted steps, you may increase or decrease the score assigned to steps andalternatives by each profile, which determines what is displayed in the plan/alternative steps.
– Each scoring profile may be set to Off (extreme left), Low, Medium, or High (extreme right).
– The default setting for each profile is ‘Medium’ as shown below.

Scoring profiles

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Markush search and CAS PatentPak
Markush searchMarkush structure searches can be performed using the ’Search Patent Markush’
option while in Substances search mode.

Markush search option
Markush structure
search type

Link to a specificpatent reference
Markush location

Assembled Markush
hit structure

Link to CAS PatentPak Viewer

Filter bypatent authority

CAS PatentPak
There are three CAS PatentPak options for viewing a patent PDF:
– PDF: Full-text patent PDF only; text-searchable PDF– PDF+: Full-text patent PDF with marked-up Key Substances; text-searchable PDF– Viewer: Patent PDF with linked markups of Key Substances (see below)
Download PDF including list of marked-up substances and annotations
Download PDF
Marks key substancecurated by CAS scientists

Link to related information

Highlighted key
subtance is marked
Link to locationof substance in patent

Key substances identified in thepatent are annotated

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Suppliers search and ChemDoodle
Suppliers search
The Suppliers search allows you to directly access chemical catalog information based on chemical
structure, names, or other identifiers.

Preferred/non-preferredsupplier tagging

Sort options

Recency ofinformation
Link to detail
Contact information

Catalog details

Order linkChemDoodle
The ChemDoodle structure editor is available in addition to the standard CAS Draw editor.
ChemDoodle is useful for mobile devices such as tablets.
SelectCenter

Flip fragment

Cut | Copy | Paste

Model with CAS Registry Number
Clear | Eraser
Labeling

Templates

Undo | Redo

Open | Save

Draw bonds
Draw rings
Add charges

Zoom

Chain tool
Repeating groups
Variable point of attachment
Lock atoms/chains/rings
Add attachment point to fragment
Make reaction
Reaction mapping
Break/form bonds

CAS SciFinder Quick Reference Guide Commercial | 17Prior Art Analysis
Reviewing Prior Art
When viewing a patent reference detail page, an option to ‘Get Prior Art Analysis’ is available.
Results will also appear in the search history. This is how it works:– Provides an AI-based relevance prediction.
– Is based on a single patent document as the starting point.
– Includes analysis of CAS concepts, indexed substances, IPC codes, and additional full-text.
– Generates a list of relevance-ranked previously known documents, comprising patent andnon-patent literature.

Initiate the analysis fromthe detailed record view

View Results from the search history

Login, feedback, training, and support
Login details
Log in at scifinder-n.cas.org
Use your existing CAS SciFinder username and password.

Feedback button
Provide direct feedback to CAS from within the CAS SciFinder solution.

Training
Upcoming events and webinars:
www.cas.org/cas-webinars
Recorded events and webinars:
www.cas.org/cas-past-webinars
CAS SciFinder training topics:
www.cas.org/support/training/scifinder-nSupport contact
Email help@cas.org to reach a CAS Customer Center representative in North America.
If you are outside of North America, see this website for regional contacts: https://www.cas.org/contact

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Solution images are included for illustrative purposes only. Your experience
may vary based on recent enhancements or product license.
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