Filter Substance Results

  • Updated

Filter Behavior:

  • Filter by: Displays only those results matching the applied filter(s).
  • Exclude: Excludes the results matching the applied filter(s).

    _Sfn-FilterBehavior-FilterByExclude.png

The result set changes dynamically as filters are applied or cleared.

Click the filters listed below to see how applying that filter will change the result set.

Structure Match

Structure matches for As Drawn, Substructure, and Similarity will be retrieved automatically. Select the type you wish to view.

_SFn-Substances-StructureMatch.png

As Drawn

As Drawn displays substances that match the structure exactly as drawn, as well as results that include:

  • Stereoisomers
  • Tautomers (including keto-enol)
  • Zwitterions
  • Charged compounds
  • Mixtures and salts in which the structure appears
  • Radicals or radical ions
  • Isotopes
  • Coordination compounds
  • Polymers in which the structure is a monomer

Substructure

In a Substructure match, the substances contain the structure query embedded within their chemical structure. Unless specified otherwise, the substructure must appear as drawn, and any substituent is allowed at any open atom position.

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You can apply substructure query features to broaden or narrow your query. See Substructure Query Features.

Similarity

Filtering by similarity displays substance results that are similar to the queried structure.

Similarity scores are calculated based on the query structure. Substances with a higher similarity score are more similar to the search query.

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You can filter the substance results by Similarity score ranges.

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When viewing structure matches by similarity, each result's similarity score displays in the upper-right corner.

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Analyze Structure Precision

For Structure Match with an As Drawn or Substructure filter, Analyze Structure Precision analyzes the structure's precision and categorizes/filters the substance results by Conventional Results and Tautomers/Zwitterions.

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The Analyze Structure Precision link will be replaced by a Structure Precision filter with two potential bins:

  • Conventional Results: Conventional search results.
  • Tautomers and Zwitterions: Contains the smart search results, which in CAS SciFinder were the Loosely Associated Tautomers, Closely Associated Tautomers, and Other options. You may select the Conventional Results bin to exclude the smart search results or vice versa.

    _SFn-SubstancesScreen-StructureMatch-AnalyzeStructurePrecision-Options.png

Similarity

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Reaction Role

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Reference Role

Reference Roles: In substance results, all possible roles the substance(s) are linked to in any of their publications. Also see Super Roles and Roles and Advanced Role Descriptions.

Select a Reference Role filter to specify the role of the substance(s) in a reference.

For example, select Analytical Study to display the 3 substances that are linked to analytical study in a reference.

reference_role_example.png

Click View All to display all of the available reference roles.

Commercial Availability

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Number of Components

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Molecular Weight

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LogP

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Specify a range of partition coefficient (LogP) by entering Min and Max values within the available range, and then clicking the Apply button.

Click Reset to clear the Min and Max values.

Stereochemistry

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Element

Select an Element filter to display the substance results containing a particular element.

For example, select O to display the 518 substance results containing oxygen.

_SFn-FilterSubstances-Element.png

Functional Group

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Select a Functional Group filter to display substance results containing a particular atom or group of atoms.

For example, select Carboxylic acid to display the one substance result with that functional group within its molecule.

Aromatic Rings

SFn-AromaticRingsFilter.png

Select an Aromatic Ring filter to display substance results containing a particular number of aromatic rings (rings that have 4n+2 pi electrons).

Filtering by aromatic ring count is useful for identifying potentially toxic substances in a result set and also help with identifying sustainable or environmentally-friendly substances.

Substance Class

Select a Substance Class filter to display the substances that belong to that class.

Note: See Substance Classes for definitions of each class.

For example, select Polymer to display the 139 substances classed as polymers.

substance_class_example.png

Isotopes

You may filter substance result sets by the presence of isotopes:

  • Containing Isotopes: Limits the result set to only those substances that possess an atom that is an isotope.
  • Not Containing Isotopes: Limits the result set to only those substances that DO NOT possess an atom that is an isotope.

    _SFn-Substances-IsotopesFilter.png

Metals

You may filter substance result sets by the presence of metals:

  • Containing Metals: Limits the result set to only those substances that possess an atom that is a metal.
  • Not Containing Metals: Limits the result set to only those substances that DO NOT possess an atom that is a metal.

    _SFn-Substances-MetalsFilter.png

Experimental Property

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Experimental Spectrum

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GHS Hazard Statements

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Select a GHS Hazard Statements filter to display the substance results with a particular GHS (Globally Harmonized System of Classification and Labelling of Chemicals) statement.

For example, select H302 to display the substance with the Harmful if swallowed GHS Hazard Statement.

SFn-GHS-1.png

Bioactivity Indicator

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Target Indicator

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Regulatory Data by Country/Region

Select a Regulatory Data by Country/Region filter to display the substances with regulatory data for a specific country or region.

For example, selecting the below filter would display the 10 substances with United States of America regulatory data.

_SFn-FilterSubstances-RegulatoryDataByCountry.png

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Regulatory Data by List

Select a Regulatory Data by List filter to display the substances appearing on specific regulatory lists.

For example, selecting the below filter would display the 7 substances appearing on the EINECS regulatory list.

_SFn-FilterSubstances-RegulatoryDataByList.png

_SFn-FilterSubstances-RegulatoryDataByList-Result.png

Reference Availability

Select a Reference Availability filter to display substances based on .

For example, selecting the below filter would display the 10 substances with available related references.

_SFn-FilterSubstances-ReferenceAvailability.png

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Search Within Results

You may draw up to three structures to search for matches within the displayed substances:

  1. Click the Draw button to open CAS Draw/ChemDoodle.

    Note: Stereochemistry is ignored in the filter structure.

    _SFn-FilterWithinResults-DrawButtonOnly.png

  2. After drawing the structure, clicking the Cancel button returns you to the original result set; clicking the OK button generates a thumbnail image of the structure in the filter and provides the options to select As Drawn or Substructure search modes. Click the Search button to apply the filter.

    _SFn-FilterWithinResults-StructureEditor-Blue.png

    _SFn-FilterWithinResults-SearchButton-Blue.png

  3. Click the Draw button to add another search within structure.

    _SFn-FilterWithinResults-StructureAdded-DrawButton.png

    _SFn-FilterWithinResults-SecondStructureAdded.png

  4. The highlighting that appears in the results is based on the last structure added. Structures and be removed and edited by clicking the Remove and Edit link or can be permanently removed by clicking the X.

    _SFn-Substances-FilterWithinResults-TwoStructuresAdded.png

    A summary of the structures applied is provided in the filtering dropdown; structures can be removed from the result set by deselecting the thumbnail image.

    _SFn-Substances-FilterWithinResults-TwoStructuresAdded-FilterDropdown.png