Search GuideApril 2020

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

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SciFindern Introduction

■ About SciFindern

特長

・Online search tool for CAS databases designed for researchers

・Access to the largest substance database containing all CAS RN®

Suitable for searching information on scientific area

・Retrosynthesis Planner (P.17) : retrosynthesis analysis tool

・PatentPak (P.8) smooth access to patent specification

・MethodsNow Synthesis (P.16) : detailed synthetic methods

Main Contents

・References written in over 50 languages searchable in English

・Journal : Journals in science and technology fields (several thousands)

Journals in biology and medical fields (several thousands)

・Patents* : 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 publication and within 27 days for abstract and indexing.

Area of contents

(CAplus)

Substance Type Organic Compounds Inorganic Compounds Nucleic acids, Proteins

Coordination Compounds Polymers Alloys etc.

■ SciFindern Contents

(As of April 2020)

Category Contents Number of contents Year

Reference

Chemistry and surrounding area 【CAplus】 > 52 million References 1808 ～

Biology and medical area 【MEDLINE】 > 30 million References 1946 ～

Patents with Markush structure 【MARPAT】 > 52 thousands References (patent)

> 1.2 million Markush structures 1961 ～

Chemistry area in old era 【ChemZent】 (option) > 3 million References 1830 ～1969

Substance Chemical name, CAS Registry Number (CAS

RN®), molecular formula, chemical structure,

sequence, physical property, etc. 【REGISTRY】

> 228 million Substances Early 1800 ～

Reaction

Organic chemical reactions 【CASREACT】 > 109 million Reactions

> 1.8 million References 1840 ～

References on preparation

【Derive from CAplus】 > 14 million References 1907 ～

Catalog Catalog information 【CHEMCATS】

Hundreds of Catalog information

provided by chemical vendors

around the world

Continuously

updated

Regulatory Inventory and regulatory information around

the world 【CHEMLIST】 > 390 thousand Substances 1979 ～

■ Growth in number of contents

Reference (CAplus) Substances (REGISTRY)

■ Biochemistry

■ Applied Chemistry

■ Physical, Inorganic, Analytic Chemistry

■ Polymer Chemistry

■ Organic Chemistry

36%

25%

24%

9%

6%

2

SciFindern Home page

■ Top of the Home page

All search → P.3

Reference search → P.5

View Full-text (PatentPak，Full Text) → P.8

Substance search → P.9

Tips: Chemical structure search type → P.13

Tips: Markush structure search (MARPAT) → P.14

Reaction search → P.15

Tips : Retrosynthesis Planner → P.17

Supplier search → P.19

Tips : Bioactivity Indicator, Target Indicator → P.20

Saving, Alerts, and Sharing → P.21

Download results → P.22

Search history → P.22

Training materials → P.23

Save History

Log Out

Help

Latest information

Structure editor

Search type

Search box

Recent searches

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All search

■ All search enables simultaneous searching of substances, reactions, references, and catalogs.

Enter a keyword, CAS Registry Number (CAS RN®), or patent number

Search box

Substance results

Reaction results

Reference results

Supplier results

Search

caffeine

Each results (may be opened in

separate tabs)

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■ For searching by structures, click “Draw” and draw using the tool.

・ Two editors (CAS Draw or ChemDoodle) are available.

・ Click “Search” button.

■ All search using a patent number retrieves substances and reactions written in the patent in

addition to the patent record.

305-01-1

・ Structures drawn by other editors can be used in SciFinder n . ・ Direct search is possible by structures drawn by ChemDraw

Professional later than v.18.2 and ChemDoodle. (https://www.jaici.or.jp/scifinder-n/ref/sfn_othertool.pdf (JP)

US20090111836

Draw structure from CAS RN®, SMILES, or InChI.

Search

Open the structure editor

- CAS Draw - ChemDoodle (supports tablet device)

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Reference search

■ Find references by keyword, author name, journal information (journal name, volume number,

issue number or starting page, etc.), organization or patent number.

・ Keyword and patent number

- Boolean search operators (AND, OR, NOT) are available to combine keywords.

- Enter multiple patent numbers separated by a space.

・ Author name, Journal information and Organization

Advanced Search

Journal name

Volume Issue Starting Page

List of suggestions (autosuggest function)

Company

Journal information

Author name

argan o

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■ Answers in the result set are displayed in order of Relevance.

・ You can sort answers in your preferred order from “Sort”.

■ Select filters to focus the result set from “Filter by” on the left of the page.

Sort Results

View Related Data

View Citation Map (Citing and Cited

information)

View Full-text (P.8)

Document Type : Journal, Patent

Document Type

Language

Publication Year

Author

Organization

Journal title

Concept

(Controlled terms)

Database

Keyword

Filter items

Keyword : moisturizing

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・ To view the Reference Detail, c lick the title.

：

：

：

：

Bibliographic information

Abstract

Indexed Concepts

Indexed Substances

Citation References

Formulations data

View Full-text (P.8)

CAS analysts read original documents deeply and index important keywords, substances, and formulations data according to the theme and emphatic points.

Search References which this document cites

Search References which cite this document

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View Full-text (PatentPak，Full Text)

■ To view patents with locations of indexed substances, click “Viewer” in PatentPak button.

■ To view Full-text, click “Full Text” button.

・ Click “View all Sources” to display all options to view Full-text.

Patent with locations of indexed substances明細書

Journal References

Patent References

Full-text Patents (searchable PDF) are available

DOI : Web page to view Full-text of journal article

View all Sources : All options to view Full-text

Espacenet : European Patent Office ’s Web page

Full-text patent from patent offices

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Substance search

■ Find substances by a substance name, chemical structure, CAS Registry Number (CAS RN®),

molecular formula, etc.

・ Substance Name, CAS Registry Number (CAS RN®)

- Enter multiple CAS RN®s or substance names separated by a space.

・ Chemical structure

- To find patents by Markush structure, check the box for “Search Patent Markush” (P.14)．

・ Molecular Formula, Substance Property and Experimental Spectra

List of suggestions (autosuggest function)

Find patents by Markush structure (P.14) (https://www.cas.org/support/training/scifinder-n/markush-results)

Advanced Search

Spectra peak value

Property

Molecular formula

Patent number can be entered (P.4)

caffeine

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■ Select filters to focus the result set from “Filter by” on the left of the page.

・ For chemical structure search, select the type you wish to view from “Structure Match”.

(See P.13 for difference of each types)

Available for only structure search

View Related Data

Similaritiy

Substructure

As Drawn

Commercially Available

Commercial Availability

Reaction Role

Reference Role

Stereochemistry Number of Components

Substance Class Isotopes

Metals Molecular Weight

Experimental Property Experimental Spectrum

Regulatory Information

Bioactivity Indicator (P.20)

Target Indicator (P.20)

Search within results

by structure

Filter items

View Related Data

Draw using current structure : You can edit the structure used to create the answer set.

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・ To view the Substance Detail, click the CAS RN®.

：

：

：

View Related Data

Substance Names

Experimental Properties

Experimental Spectra

Predicted Properties

Predicted Spectra

Regulatory Information

CAS RN®

Chemical Structure

Molecular Formula

Experimental Properties

Bioactivity Indicator (P.20)

Target Indicator (P.20)

Sourcea of Spectra

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・ To retrieve related data about all substances, click “All Results”.

・ To retrieve related data about specific substances, check the box for each substance, and

then click “Selected Results”.

Related data about specific substances

Related data about each substance

Related supplier information

Related references Related reactions

For all substances

For selected substances

Related references for substance(s)

Related supplier information for substance(s)

Related reactions for substance(s)

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Tips : Chemical structure search type

■ For chemical structure search, substances that match following 3 search types will be

retrieved automatically.

・ Select the type you wish to view from “Structure Match” .

■ 3 types of structure search

Search Type Retrieved substances

As Drawn

(Exact Search)

・Substances that match the structure exactly as drawn (including stereoisomers or isotopes) and multicomponent substances containing the substance that exactly as drawn (such as salts or copolymers) .

・Tautomers

Substructure

(Substructure Search)

・Substances that contain the structure drawn in addition to the substances retrieved by Exact Search

Similarity *

(Similarity Search)

・Substance similar to the structure drawn in addition to the substances retrieved by Exact Search - Substances with other elements and positions than drawn - Substances not including completely the structure drawn

(e.g. : For ethyl group, methyl group may be retrieved) - Substances with other cyclic structure than drawn

(e.g. : For 6-5 membered ring, 6-6 membered ring may be retrieved)

* Similarity score is calculated based on a Tanimoto metric.

■ Relations between each search types

Structure query :

OHHO

OHHO O OH

OO

OMe

Cl

O OC

O

NH2

O

O

O

Me

O

OMe

Me

Ph

Ph

CH2

CH2

O

O

O

O

OO

Substracture : > 800,000

As Drawn : 65

Similarity : > 2,200

(For the score of over 60)

Similarity Search

Substructure Search

Exact Search

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Tips : Markush structure search (MARPAT)

■ Use a Patent Markush search to find patents that match generic formula (Markush structure)

described in the claims.

e.g.: WO2014204104

■ To find patents by Patent Markush structure, check the box for “Search Patent Markush” .

・ All markush structures are retrieved if multiple markush structures in the patent match the

structure drawn.

Substructure Search

Exact Search

Location of the patent

Definition of Ak (alkyl chain having 1 to 6 carbon atoms)

Patent detail

View patent full-text

View patent detail

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Reaction search

■ Find reactions by a substance name, CAS Registry Number (CAS RN®), reaction structure etc.

■ Select the type you wish to view from “Structure Match”. To focus the result set, select filters

from “Filter by” on the left of the page.

Substance names or patent numbers can be entered.

View reference information

View supplier information

Similarity Search

Substructure Search

Exact Search

Yield : 90-100%

MethodsNow Synthesis is available

Yield

Number of Steps Non-Participating

Functional Group Reaction Mapping

Experimental Protocols

Reaction Type

Reagent

Catalyst

Solvent

Commercial Availabil ity

Reaction Notes

Search within Results

by reaction structure

【Source Reference】

Document Type

Language

Publication Year

Publication Name

Filter items

Open structure editor

◆ Retrosynthesis Planner (P.17) Retrosynthesis Planner is a feature to generate a reaction pathway including predicted steps by retrosynthesis analysis.

https://www.cas.org/support/training/scifinder-n/retrosynthesis-overview

Draw using current structure : You can edit the structure used to create the answer set..

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・ Reactions are grouped by schemes (same reactants and products) from different references.

To view a scheme ’s reaction summary, click “Expand Scheme”.

- To view a reaction detail, click “Experimental Protocols”.

MethodsNow Synthesis Journals 2000- ACS : Journal of Medicinal Chemistry, Journal of the American Chemical Society Springer : Catalysis Letters Taylor & Francis : Journal of Coordination Chemistry Elsevier : Tetrahedron RSC : Chemical Science Wiley : Angewandte Chemie etc, from about 180 journals WIPO patents (English) 2010- Experimental Procedure Jouronals Mainly 1998- ACS : All Taylor & Francis : Synthetic Communications, Journal of Coordination Chemistry , etc Springer : Chemistry are, 165 journals (1985-)

Shanghai institute of Organic Chemistry

: Youji Huaxue，Huaxue Xuebao

Thieme : SYNLETT (1989-2013), SYNTHESIS (1980-2013) SORD : Selected Organic Reactions Database ( from dissertations,1961-2011) Patents 2000-

English : US (America), EP (Europe), WIPO (World Intellectual Property Organization), CA (Canada), GB (Great Britain)

Japanese : JP (Japan), WIPO (World Intellectual Property Organization) German : DE (Germany), EP (Europe), WIPO (World Intellectual Property Organization)

Reference information

Reaction Summary

Reference information

Reaction Summary

Experimental Protocols

View/Hide Reaction Summary

Detail reaction procedure (MethodsNow Synthesis)

From the full text (Experimental Procedure)

Protocols described step-by-step

Experimental Protocols

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Tips : Retrosynthesis Planner

■ Retrosynthesis Planner creates viable synthetic steps to the target substance automatically

based on known reactions in CASREACT (CAS reaction database).

・ From the Reactions Search page

- On the Reactions Search page, draw a structure. Then click “Create Retrosynthesis

Plan” button displayed under the structure image.

・ From a substance window

- Clicking a substance structure image opens the substance window. Click “Create

Retrosynthesis Planner” button on the left side of the substance window.

・ While the plan is being created, you can carry out another search or sign out from

SciFindern.

- SciFindern will notify you by e-mail when your plan is completed. Click the link in a

delivered mail to display created retrosynthesis plan.

Open created Retrosynthesis Plan

You can open created Retrosynthesis plan from the (Saved) button or the (History)

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

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■ “Overview” and “Steps” tabs are displayed in Retrosynthesis Plan page. Red lines are

experimental steps and green ones are predicted steps.

・ The “Overview” tab provides the estimated overall yield, cost and commercially available

substances regarding the currently displayed retrosynthesis plan .

・ The “Steps” tab provides a summary of all steps in the currently displayed retrosynthesis plan.

- To view reactions and references supporting the step in the plan, click “Evidence”.

- To modify the displayed retrosynthesis plan, click either “Alternative Plan” or .

Click the “Select” button for an alternative step to use, the retrosynthesis plan will be

regenerated with selected alternative and all steps subsequent to the step.

Predicted steps

Experimental steps

Edit parameters

Estimated Yield Overall Price

Commercially

Available

Substances

Display/Hide predicted reactions

View suppliers

Experimental steps

Predicted steps

Reaction details and sources

View/Select alternative steps

Click to use this step

Information of all steps

Replaced reaction route (B → D is selected step)

Yield

Yield

Reaction detail and source

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Supplier search

■ SciFindern makes it easy to find substance suppliers .

■ Retrieved suppliers in the answer set are displayed in alphabetical order.

・ Turn icon green, the supplier will appear at the top of the list preferentially.

・ Select filters to focus the result set from “Filter by” on the let of the page.

・ To display detailed information of the supplier, click supplier ’s name.

Preferred Suppliers

Supplier

Purity

Quantity

Ships Within

Stock Status

Country

収率

反応ステップ数

マッピングの有無

実験項の有無

反応タイプ

試薬

触媒

溶媒

カタログ情報の有無

反応ノート

構造式

【文献情報】

資料種類

言語

発行年

雑誌名

Green icon means your preferred supplier.

Structure search will retrieve suppliers of the substance structure exactly as drawn.

List of suggestions (autosuggest function)

View product information on the supplier ’s Web site

View substance information

Filer items

Limit to suppliers located in Japan

Coumarin 540

Sort Results

Order number

Quantity, Price

Last updated date of the catalog

Supplier information

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Tips : Bioactivity Indicator, Target Indicator

・ Some substance records have Bioactivity Indicator and/or Target Indicator.

- Bioactivity Indicator represents the kind of bioactivity that substances may have.

Example : Antitumor agents, Anti Platelet agents, etc.

- Target Indicator represents the kind of receptor or enzyme that substances are expected

to interact with.

Example : -amylase, dopamine receptor, etc.

- Click a linked indicator, you can retrieve the references studying the bioactivity, receptor,

or enzyme that the substance may have.

：

：

：

References that 305-01-4 may act on cytochrome c

References that may refer to anti-inflammatory effect of 305-01-4

Bioactivity Indicator

Target Indicator

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Saving, Alerts, and Sharing

■ Search results can be saved or shared with other users.

・ Click the “Save” button to save text/structure query including filter items you used.

- To save individual answers, select check boxes for individual result you wish to save,

and then click the “Save” button.

- To set an alert, click the “Save” button then select frequency from “As Available (new

contents added)”，“Weekly”, or “Monthly”.

- To view saved text/structure queries or answers, click ★ button.

・ To share your results, click the button.

- You can share your results including keywords, structures and/or filtering items you used.

- You can share your results within the same organization.

Saved name

Rerun search

View saved answers

Save Result Share Result

View a list of alert results

View individual alert result

Combine saved items (https://www.jaici.or.jp/scifinder-n/ref/sfn_combine.pdf (JP))

Filter by search type

Alert frequency (Set an alert)

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Download results

■ SciFindern supports multiple data formats for download.

・ You can share your downloaded answers within the same research group.

・ Up to 1,000 answers can be downloaded at once.

・ Users are not allowed to keep more than 5,000 downloaded answers at any time under the

license agreement. Answers exceeding 5,000 need to be deleted.

Search history

■ To view all search history, click “History” icon at the top of the page.

・ Text/structure queries you used before clicking the icon are displayed in Search

history. Filters used after the search are not included.

Download Results

Check the box to delete

Delete Search History

Rerun Search

Edit the text/ structure query

Filter by search type

23

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 SciFindern.

e-mail support@jaici.or.jp

* For users outside of Japan, please contact help@cas.org for support.

202004