June 23, 2020

• Wiley Miscellaneous NMR Spectra
• Copy SMILES to Clipboard
• ChemPlanner – Update Retrosynthesis Plan Share Feature
• ChemPlanner – Custom Scoring Interface
• Add Alerts Option to Saved Page Alerts Facet

Wiley Miscellaneous NMR Spectra

The following additional miscellaneous NMR Spectra (and counts) are now available in CAS SciFinderⁿ:

• ¹⁹F – 2,556

• ³¹P – 2,095

• ¹¹B - 119

• ¹⁵N - 429

• ²⁹Si - 69

• ¹⁷O - 9

Copy SMILES to Clipboard

This feature allows users to copy substance SMILES to the system clipboard. Substances with stereochemistry or isotopes provide isomeric SMILES and substances without stereochemistry or isotopes provide canonical SMILES.

Clicking the download icon in a substance window displays the following option for appropriate substances.

Selecting the Copy SMILES to Clipboard option opens a drawer with the preselected SMILES string displayed which can then be copied and pasted.

Clicking the X in the drawer closes the drawer without closing the substance window. Clicking the X or clicking off of the substance window closes the window, including the Copy SMILES to Clipboard drawer.

Additionally, the Other Names accordion on the Substance Detail page has been renamed Other Names and Identifiers and displays canonical and isomeric SMILES, as appropriate, for eligible substances.

ChemPlanner – Update Retrosynthesis Plan Share Feature

The retrosynthesis plan share feature has been updated to share the plan as currently modified and displayed.

ChemPlanner – Custom Scoring Interface

This feature allows users to modify the scoring of their retrosynthesis plans in accordance with their personal preferences.

The slide out drawer on the retrosynthesis plan page has been updated to include a Scoring tab.

Clicking the Scoring tab displays the following scoring profile options:

• Complexity Reduction: Reduces the complexity of step precursors in the plan
• Convergence: Increases the number of step precursors in the plan
• Evidence: The number of evidence examples supporting each reaction type in the plan
• Yield: The yield of each step in the plan, which contributes to the yield of the target molecule
• Atom Efficiency: Reduces reactant parts not included in a plan step’s product
  
  

Each scoring profile option will have four settings:

• Off
• Low
• Medium
• High

The default setting for each criterion is Medium.

The Apply button will remain disabled until scoring profile criteria has been modified.

Clicking the Apply button refreshes the current retrosynthesis plan using the modified scoring profile.

Clicking the Reset Scoring link resets the retrosynthesis plan to default scoring.

The Scoring profile options cannot be used until both experimental and predictive plans are complete.

If a retrosynthesis plan is shared with another user, the scoring profile cannot be modified by the subsequent user.

If the Scoring tab is selected and the drawer is closed, the Scoring tab will remain selected when the drawer is reopened.

Add Alerts Option to Saved Page Alerts Facet

This feature provides the user the ability to filter their saved items on the basis of whether they have alerts set or not in addition to the current ability to view saved items with unviewed alerts.

The following options are now available under the Alerts filter:

• Unviewed
• Alerts Set
• No Alerts

Selecting one or more of these filter options will limit the saved items displayed to those with the corresponding alert settings or status.