January 15, 2020

Filter Reactions by Non-Participating Functional Groups

Users can now filter a reaction result set by non-participating functional groups. A non-participating functional group is defined as a functional group that is present in both the reactant and the product, and therefore has survived the reaction conditions intact. The non-participating functional groups in the reactant and product must be mapped to each other in the reaction mapping data.

In a reaction result set that contains single-step reactions with non-participating functional groups, a Non-Participating Functional Groups filter displays as shown below.

The filter is open by default; if more than six groups are available, five groups display with a View All link. Depending on the number of additional groups, clicking the View All link displays the remaining groups within the filter or in a popup window. See Filter Reaction Results.

Selecting non-participating functional group(s) within the filter or popup window filters the result set to display only those reactions possessing the selected group(s). Note: This action inherently limits the result set to single-step reactions.

The functional groups available in the filter are shown below.

Alkene

Epoxide

Secondary amine

Alkyl halide

Ether

Sulfide

Alkyne

Glycol

Sulfone

Allyl alcohol

Halide

Sulfonyl halide

Amide

Hemiacetal

Sulfoxide

Amine

Hydroxylamine

Tertiary alcohol

Anhydride

Imine

Tertiary amine

Azide

Isocyanate

Thiocarbonyl

Carbamate

Isonitrile

Thiocarboxy

Carbonic ester

Ketene

Thiol

Carboxamidine

Ketone

Unsaturated aldehyde

Carboxylic acid

Metal halide

Unsaturated ester

Carboxylic ester

Nitrile

Unsaturated ketone

Cyclic alcohol

Nitro

Urea

Cyclic alkene

Organometal

Vinyl halide

Cyclic ester

Oxime

 

 

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In-Product Feedback for Retrosynthesis

Users now have the ability to provide product feedback on the Retrosynthesis Plan and Plan Option pages. In-product feedback will be expanded to other locations in upcoming releases.

The feedback button is located in the lower right-hand corner of the pages.

Clicking the feedback button opens a dialog window; clicking outside of the window or clicking the X icon closes the window and no feedback is submitted.

The Submit button remains inactive until at least one character populates the text box.

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Promote and Highlight Indexed Substances in Reference Detail

When a reference result is matched by substance RN, substance identifier, or structure, the appropriate substance(s) are promoted to the head of the Substances accordion on the reference's detail page and highlighted appropriately.

For example, the following query consisting of a substance RN, substance name, and a structure results in 10 reference results with an As Drawn structure match.

When viewing the Reference Detail page for the first result, we see that all three structures have been promoted and highlighted in the Substances accordion, which is opened by default.

Additionally, substances are promoted and highlighted on Reference Detail pages resulting from getting related references from a substance result set or substance flyout.

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PDF Download Includes Task History

There is now a search task history in the PDF result downloads for the following content types:

The search task history displays the steps that occurred within CAS SciFindern up to and including the download.

The following actions stop the active task history and begin a new one:

If the user bookmarks a results page in CAS SciFindern and then returns to the bookmarked result set, the task history leading up to the results is retained. If the user continues to navigate through CAS SciFindern from bookmarked results, the new tasks are appended to the existing task history.

The task history populates the first page in the PDF, with the exported results starting on a new page immediately following the task history.

Example

The task history shown below describes the following tasks leading up to a reaction result PDF export:

  1. Structure search w/filters

  2. Crossover to References

  3. Crossover to Reactions

  4. Export to PDF

For each navigable state in the task history’s Search Tasks, a View Results link displays; clicking the View Results link opens CAS SciFindern and displays the appropriate content.

A subsequent release will provide task histories in RTF downloads.

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Add Substance Flyout Menu to PatentPak Viewer

The previously displayed substance menus in the PatentPak Viewer's Key Substances in Patent section were replaced by the standard substance flyout window found throughout CAS SciFindern.

Clicking a substance structure image now opens the substance flyout, which contains the Create Retrosynthesis Plan option for eligible substances.

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Syntactic Reference Wildcard Searching

Users can now syntactically search references using the asterisk (* - match 0 or more characters) and question mark (? - match 0 or 1 character) wildcard characters.

Wildcard queries search a reference's:

Wildcard characters can be used within a term or at the end of a term, but not at the beginning. Leading wildcard characters are not supported and are ignored in a query.

Asterisk (*) wildcard queries return:

Question mark (?) wildcard queries return:

Wildcards contained within quotes are searched literally.

Examples

The query synth* will match terms such as:

The query alumin?um will match terms such as:

Exceptions:

See Reference Wildcard Searching Rules.

Semantic wildcard searching will be available in a subsequent release.

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