CAS SciFinder n
Search Guide
August 2021

https://scifinder-n.cas.org/

Features in CAS SciFinder n■ CAS SciFinder n is an online search tool for CAS databases designed for researchers .
・ Contain scientific information such as references, substances, reactions and so on
・ Access to the largest substance database containing all CAS RN ® ** CAS RN ® is a unique and unambiguous identifier for a specific substance・ Suitable for searching information on scientific area
・ Used globally by companies or main scientific faculties in universities (science, technology,
pharmacy, agriculture, etc)

■ You can search references, substances, reactions, and catalog information in CAS SciFinder n・ Each information is linked through CAS Registry Number (CAS RN ® )Original
documents

References⚫ Formulation data
⚫ Analytical data

Substances

Reactions⚫ Structure search⚫ Retrosynthetic analysis⚫ Sequence search⚫ Experimental section

Catalog information
Regulatory
information

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Home page
■ Top of the Home page
Menu of CAS solutions

Save

HistoryLatestinformation

Search typeHelp
Log out

Structure editor

Search box

Recent searches⚫

All search

→ P.3

⚫

Reference search

→ P.5

⚫

Access full text (CAS PatentPak，Full Text)

→ P.9

⚫

Substance search→ P.10⚫

Tips: Bioactivity Indicators, Target Indicators→ P.14⚫

Tips: Chemical structure search type

→ P.15⚫

Tips: Markush structure search (MARPAT)→ P.16⚫

Tips: Biosequence search→ P.17⚫

Reaction search→ P.18⚫

Tips : Retrosynthesis Planner→ P.21⚫

Supplier search→ P.23⚫

Saving, Alerts, and Sharing→ P.24⚫

Download results→ P.25⚫

Search history⚫

Tips: Content of CAS SciFinder⚫

Training materials→ P.25n→ P.26→ P.272

All search■ All finds substances, reactions, references, and suppliers that match your query.
Search box
caffeine
Enter a keyword, CAS Registry Number(CAS RN ® ), patent number, etc.

Substance Results

Links to each result(can be opened in a
separate tab)Reaction Results：

Reference Results：

Supplier Results：

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Search■ To search by chemical structure, click the Draw button and draw a structure.
Open the structure editor

・ You can select CAS Draw or ChemDoodle.
Add a structure using
CAS RN ® , SMILES, or InChI.

305 -01 -1- CAS Draw
- ChemDoodle (supports tablet device)・ Structures drawn with other editors are available in CAS SciFinder n .
・ Direct search is possible by structures drawn with ChemDoodle,
Chemdraw Professional v 18.2, or later than that.
(https://www.jaici.or.jp/scifinder-n/ref/sfn_othertool.pdf (JP)・ Click the Search button.

Search■ Searching a patent number in All search retrieves substances and reactions mentioned in thepatent in addition to its patent record.．

US20090111836

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Reference search■ In the Reference search, you can find references by keyword, author name, journal information(journal name, volume number, issue number, etc.), organization or document identifier.
・ Keyword and Document Identifier (Patent Number，DOI，Accession Number, etc.)

leaf extr
List of suggestions(Autosuggest function)- Boolean search operators (AND, OR, NOT) or wildcards (*, ?) are available whencombining keywords (See www.jaici.or.jp/scifinder-n/ref/sfn_boolean.pdf.).
- The main search field searches title, abstract, indexing, and document identifier. If you
search terms in other information or choose a field to search, please see below.

・ Author name, Journal Information and Organization- You can combine multiple author names, journal information, organization, etc.
- Click Add Advanced Search Field and choose a field to search.

AuthorName

Journalinformation

Journal Name

VolumeIssue

Starting Page

- Click Add Advanced Search Field and choose OR operator when combining multiple
author names, journal information and organizations.
Organization
Name

・ You can combine the main search field and Add Advanced Search Fields.

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■ Answers are sorted by Relevance by default.
・ You can select other sort orders with Sort menu.
■ Select filers to display or exclude answers that match the applied filters.

Sort results

Selected filter

Filters

Document Type

Document Type:
Journal, Patent

Links to related data
Language

Publication YearAccess full-text options (P.9)
View Citation Map(Citing and Cited
information)

AuthorOrganization
Journal title
Concept
CAS Solutions
Formulation Purpose
Database
Keyword

Keyword:cosme*

Download filter data6

・To open the Reference Detail page, click the title.

Retrieve references thatcite this document *Bibliographic
Information

Abstract

Access full-text options (P.9)
Indexed by CAS(Derived from CAS References)

IndexedConcepts：

Indexed by PubMed(Derived from MEDLINE)：

Indexed Substances

CAS analysts read original
documents thoroughly andindexed important keywords,
substances, analytical data,
and formulations data
identified as the main theme
or emphasized in the
documents.

：

Analytical Data

Journal records inbiomedicine and life sciences
have indexing derived from
PubMed.

Access detail page *Analytical methods, materials, instrumentation, andvalidation data retrieved by CAS (CAS Analytical Methods)
www.jaici.or.jp/cas-analytical-methods/cam.pdf：

Citation Information
Retrieve references thatare cited by this document *：* For the detail of citation searching with CAS SciFinder n , see www.jaici.or.jp/scifinder-n/ref/sfn_citation.pdf.

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- Patent record

Access CAS PatentPak (P.9)
Patent Family

Abstract and indexing are
created based on a patentin the first line of Patent
Family.

：Indexed Concepts：

Indexed Substances

Access location of indexed substancesin full-text (CAS PatentPak)：

Formulations Data
Access detail page *Formulations data retrieved by CAS (CAS Formulus)
www.jaici.or.jp/scifinder-n/ref/sfn_formulations.pdf：* Only those who make a contract for companies or government research institutions can access CAS Formulus* and CAS Analytical Methods.

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Access full text (CAS PatentPak，Full Text)■ To access patent PDF with locations of indexed substances, click Viewer in PatentPak menu
(See https://www.jaici.or.jp/scifinder-n/ref/sfn_pat.pdf).

Links to full text patent(text searchable PDF)

Full-text PDF

Patent PDF with locations of indexed substances■ To view full-text options for a reference, click the Full Text button and then select one of
the following options.
・ Selecting View all Sources opens a page that have all options for the full text.
Journal References

DOI：
Link to the Web page where the full text of the journal is available
View all Sources：
Link to a page that have all options for the full text

Patent References

Espacenet：
European Patent Office’s Web site9

Substance search■ In the Substance search, you can find substances by substance name, chemical structure,
CAS Registry Number (CAS RN ® ), molecular formula, etc.
・Substance Name and CAS Registry Number (CAS RN ® )Patent number retrieves substances
mentioned in the patent (P.4)
caffeine
List of suggestions(Autosuggest function)- When entering multiple CAS RN ® s or substance names, they must be separated
by a space, no commas or other punctuation.
- Substance name can search Notes in substance records with no structure information.
・ Chemical Structure

You can use the Search Patent Markush
option in the Substance search (P.16)
www.jaici.or.jp/scifinder-n/ref/sfn_markush.pdf- To find patents by Markush structure, check the box for Search Patent Markush (P.16).
・ Molecular Formula, Substance Property and Experimental Spectra- Click Add Advanced Search Field and select a field in the drop-down menu.

Molecular formula
Spectra peak value

Property

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■ Select filers to display or exclude answers that match the applied filters.
・ In chemical structure search, you can select the type of structure match .
(See P.15 for the difference of each type)

As Drawn

Links to related data

Substructure
Similarity

Available forstructure search only

Selected filter

Filters
Commercial
Availability
Reaction Role

Commercially
Available

Links to related data

Reference Role

Stereochemistry
Number of Components
Substance Class
Isotopes
MetalsMolecular WeightExperimental Property
Experimental Spectrum
Regulatory Data

Visualize the similarity and patent landscape (Chemscape Analysis)
www.jaici.or.jp/scifinder-n/ref/sfn_chemscape.pdf

Bioactivity Indicators (P.14)
Target Indicators (P.14)

Search within results
by structure

Draw using current structure:
You can modify the original query.
Download filter data11

・To open the Substance Detail page, click the CAS RN ® .

Links to related data

CAS RN ®
Chemical Structure

Molecular Formula
Experimental Properties

Substance Names
Experimental Properties
Experimental Spectra：

Source of Spectra：：

Predicted Properties
Predicted Spectra
Bioactivity Indicators (P.14)
Target Indicators (P.14)
Regulatory Information ** For the detail of regulatory information in CAS SciFinder n , see www.jaici.or.jp/scifinder-n/ref/sfn_regulatory.pdf.

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You may retrieve data related to all or specific Substance page results .
- To retrieve data about all substance results, click the All Results button.
- To retrieve data about specific substance results, check the box for each substance,
and then click the Selected Results button.
Related references

Related reactions
Related suppliers

References related
to the result

For allsubstances

For selected
substances

Related data
about each substance
Substance Role:
display or exclude the referencesthat describe the searched
substance(s) in that role.
Check the button to selecta specific substance.

Reactions related
to the result
Suppliers related
to the result

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Tips: Bioactivity Indicators and Target Indicators
・Some substance records have Bioactivity Indicator and/or Target Indicator s.
- Bioactivity Indicators shows types of biological activity that substances in the result set
may have.
Example: Antitumor agents, Anti Platelet agents, etc.
- Target Indicators shows types of receptors or enzymes that substances are expected tointeract with.
Example: -amylase, dopamine receptor, etc.
- You can retrieve the references studying bioactivit ies, receptors, or enzymes related tothe substance by clicking a link of each indicator name.

：

References where 305-01-1 may bementioned as anti-inflammatory agent

Bioactivity
Indicators

TargetIndicators

References where 305-01-4
may interact with cytochrome c

：

：

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Tips: Chemical structure search type
■ Substances that match following three types will be retrieved automatically if you use astructure query.
・ Select the type you wish to view from Structure Match .

Exact Search
Substructure Search
Similarity Search■ Difference in each search type
Search Type

Retrieved substances
・Substances that match the structure exactly as drawn (including stereoisomers
or isotopes) and multicomponent substances in which the queried structureappears
・Tautomers

As Drawn(Exact Search)
Substructure(Substructure Search)

Similarity *(Similarity Search)

・In addition to the substances in a As drawn match, any substituent is allowed
at any open atom position .
・ Substances that are similar to the queried structure in addition to thesubstances retrieved by Exact Search- Substances containing different elements or element ’s positions than
the queried structure- Substances that do not match the queried structure exactly(e.g.: For ethyl group, methyl group can be retrieved)- Substances containing different cyclic structure than the queried structure(e.g.: For 6-5 membered ring, 6-6 membered ring can be retrieved)* Similarity score is calculated based on a Tanimoto metric.

■ Relation between three search types
Structure query:

As Drawn： 68

Similarity： 1150
(Similarity scores higher than 65)

Substructure： 820,000
OMe O

O

O
C NH2
O

Cl

O
Me
Me

HO

OH
O

HO

OH

O

O

OH

O

O

O

Me

O

O

CH 2 PhCH 2 Ph

O

O

O

O

For the details, see www.jaici.or.jp/scifinder-n/ref/sfn_strtype.pdf.

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Tips: Markush structure search (MARPAT)■ Use a Patent Markush search to find patents that have generic formula (Markush structure)described in the claims matching your query.
e.g.: WO2014204104■ To find patents by a Patent Markush search, check the box for Search Patent Markush.

・ If multiple Markush structures in the patent match your query, all those structures are
retrieved.
Exact
SearchSubstructure
SearchView patent detail

Location of the patent
View patent
full-text

特 許 レコードPatentdetailDefinition of Ak(alkyl chain having 1 to
6 carbon atoms)

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Tips: Biosequence search■ In the Biosequene search, there are following three search types.
・ BLAST: Search for proteins as well as nucleotides using a set of local alignment algorithms .
・ CDR: Search for antibody and t-cell receptors.
・ Motif: Search for short patterns in DNA, RNA, or protein s

Select the Search Typegcgtttgctcttcttcttgcg

Select the Sequence Type

Adjust Parameters

Search Details
Sort results

Alignment Visualization
・ 造 が表 示 されます．

Alignment Identity
Link to related
references

Detail of the Sequence
Filters

Detail of Source References
Alignment Detail

Visualize the similarity and patent landscape (Bioscape Analysis)

For the details of Biosequences Search, Bioscape Analysis or search for nucleic acidor protein/peptide, see www.jaici.or.jp/scifinder-n/ref/sfn_bioseq.pdf.

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Reaction search■ In the Reaction search, you can find reactions by substance name, chemical structure, CAS
Registry Number (CAS RN ® ), etc.
Open structure editor

Substance names orpatent numbers canbe entered.

◆ Retrosynthesis Planner (P.21)
Retrosynthesis Planner is a feature to generate synthetic routes including
predicted steps by retrosynthesis analysis.
https://www.jaici.or.jp/scifinder-n/retrosynthesis■ Select the type you wish to view from Structure Match. To focus the result set, select filtersfrom Filter by or Exclude on the left side of the page.
■
Exact Search
View
Substructure Searchreference information
Similarity Search
Filters
Yield

Yield:
90-100%

Number of Steps
Non-Participating
Functional Group
Reaction Mapping
Experimental Protocols

Reaction Type
Reagent
Catalyst
Solvent
Commercial Availability
Reaction Notes
Search within Resultsby reaction structure

Synthetic Methods
is available
Draw using current structure:
You can modify the original query .

【Source Reference】
Document Type
Language
Publication Year
Publication Name

Links to supplierinformation

Download filter data18

・Results are grouped by scheme (default)- Each scheme contains reactions that have the same reactants and products .
View/Hide
Reaction SummaryGroup:
By Scheme(Default)

Reaction Summary

Reference information
Reaction Summary

View
Reaction Detail
Reference information
Experimental Protocols (P.20)- By Document groups reactions by the document in which they are referenced.

Group:
By Reference

View
reference information

View All Related
Reactions

Each result displays
one example reaction
and reaction summary
per document.

View
Reaction Detail
Experimental Protocols (P.20)

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・

To view a reaction detail, click Experimental Protocols.

Reaction Summary

Experimental Protocols

Synthetic Methods

Experimental Procedure

Experimental Sectionin the original document(Experimental Procedure)

Step-by-stepprocedure

Detailed reaction
information by item
(Synthetic Methods)- Contents of Experimental Protocols
Synthetic Methods
Journals
ACS
Springer
Taylor & Francis
Elsevier
RSC
Wiley
WIPO patents (English)
Experimental Procedure
Journals
ACS
Taylor & Francis
Springer
Shanghai institute ofOrganic Chemistry
ThiemeSORD
Patents
EnglishJapanese
German2000: Journal of Medicinal Chemistry, Journal of the American Chemical Society: Catalysis Letters: Journal of Coordination Chemistry: Tetrahedron: Chemical Science: Angewandte Chemieetc, (about 180 journals)
2010Mainly 1998: All journals: Synthetic Communications, Journal of Coordination Chemistry , etc: 165 journals in Chemistry (1985-): Youji Huaxue，Huaxue Xuebao: SYNLETT (1989-2013), SYNTHESIS (1980-2013): Selected Organic Reactions Database ( dissertations,1961-2011)
2000: US (America), EP (Europe), WIPO (World Intellectual Property Organization),
CA (Canada), GB (Great Britain): JP (Japan), WIPO (World Intellectual Property Organization): DE (Germany), EP (Europe), WIPO (World Intellectual Property Organization)20

Tips: Retrosynthesis Planner■ Retrosynthesis Planner creates viable synthetic steps to the target substance based on known
reactions in CASREACT (For more detail, see www.jaici.or.jp/scifinder-n/ref/sfn_retrosynthesis.pdf ).
・ From the Reactions Search page
- Draw a structure on the Reactions page, and then click the Create Retrosynthesis Plan
button displayed under the structure image.

・ From a substance window- After opening the substance window by clicking a substance structure image, Click theCreate Retrosynthesis Planner button on the left side of the substance window.

・ You can continue to work within CAS SciFinder n while waiting for your Retrosynthesis plan
to complete.

Open created Retrosynthesis Plan
You can open created Retrosynthesis plan from the(Save) button or the(History)

button. Saved retrosynthesis plans expire 90 days after the date they are first generated .

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■ Plan Options page appears after clicking the Create Retrosynthesis Plan button.

Bond-breaking restrictions

The number ofsynthetic steps

Rules supporting
predicted
reactions
You have the option to receive an
email when your plan is complete.

・ To apply your edits to the options and generate your plan, click the Create Retrosynthesis
Plan button.

■ Overview and Steps tabs are displayed in Retrosynthesis Plan page. Red lines are experimental
steps and green ones are predicted steps.

予 測 反 応 の表 示
Estimated Yield
Overall Price
Commercially
Available
Substances

View/Selectalternative steps

Edit parameters
Adjust plan scoring

Experimental steps

Experimental steps

Predicted steps

Predicted steps

Stereoselective
reaction・ The Overview tab has estimated yield, overall cost, and commercially available substancesin the current retrosynthesis plan .
In the Scoring Profiles, you can set scoring profiles that determine what is displayed in theplan/alternative steps.
・ The Steps tab provides the summary of all steps in the current retrosynthesis plan.
- Evidence: View reactions and references supporting the plan step .
- Alternative Steps : View and select alternatives for a plan step .

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Supplier search■ In the Supplier search, you can find suppliers by substance name, chemical structure, etc.

Coumarin 540
List of suggestions(autosuggest function)

Structure search will retrieve
suppliers of the substancethat match queried structure
exactly (Exact Search).

■ Answers are sorted by Relevance by default.
・ Clickto specify a supplier as Preferred. Preferred suppliers will appear at the top of the list.

・ Select filers to display or exclude answers that match the applied filters.
・To view its supplier detail page, click the supplier name.

Filters

Sort Results

Preferred Suppliers
Supplier
PurityQuantity
Ships Within
Stock Status
Country

Set supplier preference

Limit suppliers
located in Japan

View product informationon the supplier’s Web site

View substanceinformation

Supplier
information

Order number
Quantity, Price
Last updated dateof the catalog

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Saving, Alerts, and Sharing■ Selected results and the search can be saved or shared with other users.
・ Click the Email icon to share results with a colleague via email .
- You can share your results including keywords and/or structures with filter items you used.
- You can share your results within the same organization.
・ Click the Save button to save text/structure query including applied filter items.
- To save individual answers, select check boxes of individual results you wish to save,and then click the Save button.
- To set an alert, click the Save button then select a frequency from As Available (newcontent added)，Weekly, or Monthly.
Share results

Save results

Name

Open user’s default email application
Send with CAS SciFinder nAlert frequency(Manage Alert)- To access the saved searches and results, click ★ button on the top menu bar.

Filter bysearch type

Rerun searchView saved
answers

Limit items
with/without alerts

Open a list ofalert results
Combine saved items(See www.jaici.or.jp/scifindern/ref/sfn_combine.pdf)

View individual
alert results

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Download results■ CAS SciFinder n supports multiple data formats for downloading results.
Selecta file type・ You can share your downloaded answers within the same research group.
・ Up to 500 or 100 answers can be downloaded at on e time・ Users are not allowed to keep more than 5,000 downloaded answers at any given time under
the license agreement. Answers exceeding 5,000 shall be deleted.

Search history■ To access the search history page, click the clock icon at the top of any page.
Delete Search
History

Rerun Search
Filter bysearch type

Edit the text/
structure query
Select searches
for delete・ Text/structure queries you used before clicking theicon are recorded on the Search
History page. Filters used after the search are not included.

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Tips: Contents of CAS SciFinder n■ Main contents of CAS SciFinder n・ References published in more 50 languages that are searchable in English
・ Journal- Journals in science and technology fields (several thousands ) ** Bibliographic information of major 1,500 journals is added within 1 week of journal receipt in CAS- Journals in biology and medical fields (several thousands )・ Patents- Patents in Chemical and surrounding area around the world (several thousands) ** Bibliographic information of patents from major countries is added within 2 days of the patent’s
issuance and fully indexed by CAS scientists in less than 27 days from the date of issue.

■ Area of contents (CAS References)■ Biochemistry■ Applied Chemistry■ Physical, Inorganic, Analytic Chemistry■ Polymer Chemistry■ Organic Chemistry

36%
25%
24%
9%
6%

■ Substance Type・ Organic Compounds
・ Inorganic Compounds

・ Nucleic acids, Proteins・ Coordination Compounds

・ Polymers
・ Alloys■ Searchable information in CAS SciFinder n(As of July 2021)

Category

Reference

Substance

Contents

Amount of information

Year

Chemistry and surrounding area 【CAS References】> 54 million references

1808-

Biology and medical area 【MEDLINE】> 32 million References

1946-

Patents with Markush structure 【CAS Markush】> 54 thousand References (patent)> 1.9 million Markush structures

1961-

Chemistry area in old era (option)【CAS ChemZent】> 3 million References

1830 - 1969

> 2.47 million Substances

Early 1800-

Chemical name, CAS Registry Number (CAS
RN ® ), molecular formula, chemical structure,
sequence, physical property, etc.
【CAS REGISTRY】

Reaction

Organic chemical reactions 【CAS Reactions 】> 1.18 million Reactions> 1.9 million References

1840-

CatalogCatalog information 【Commercial Sources 】

Hundreds of Catalog information
provided by chemical vendors
around the world

As available

Regulatory

Inventory and regulatory information aroundthe world> 400 thousand Substances

1979-

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Training materials■ JAICI offers Japanese training materials on https://www.jaici.or.jp/scifinder-n/doc.html .
We also offer links to English training materials created by CAS.

・ You can use another English training and on -demand materials on CAS Web site.
(https://www.cas.org/support/training/scifinder -n)

Helpdesk (9 a.m. – 5 p.m. weekdays, Japan standard time)
Users in Japan can contact us if you have questions or need information about CAS SciFindern.

e-mailsupport@jaici.or.jp* For users outside of Japan, please contact help@cas.org for support.

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