SciFinder-n Search Guide (April 2020) · Organic Compounds Inorganic Compounds Nucleic acids,...
Transcript of SciFinder-n Search Guide (April 2020) · Organic Compounds Inorganic Compounds Nucleic acids,...
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%
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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
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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 SciFindern.
e-mail [email protected]
* For users outside of Japan, please contact [email protected] for support.
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