Retrosynthesis Plans

Creating a Retrosynthesis Plan

Create Retrosynthesis Plan on the Home Page
On the Home page, click the Retrosynthetic Analysis tile. After drawing or importing a structure, click the Start Retrosynthetic Anal...
Create Retrosynthesis Plan from a Substance Window
Clicking a substance structure image in CAS SciFinder opens the substance window. If retrosynthesis is available for the substance, you...
Plan Options
The default options for retrosynthesis plans are: Synthetic Depth: 3 Break and Protect Bonds: None Rules Supporting Predicted React...
Retrosynthesis Validation
Structures submitted for retrosynthesis are validated for errors or unsupported features. Retrosynthesis Not Available If you receive t...
Retrosynthesis Plan in Progress
On the Home page under Recent Search History, you will see your plan is in progress: If the Open Plan button is inactive, both experim...

Retrosynthesis Plan Page
Based on known reactions in CASREACT, the plan displays viable synthetic steps to the target substance. Important: Retrosynthesis plans...
View Step Options
Clicking a step's reaction node icon in the plan opens the step options menu with View All Alternatives, View Evidence, and Exclude ...
View Plan Steps and Evidence
Mouseover a step to highlight the step and substances in the plan. Click Evidence to view reactions and references supporting the...
View Evidence and Select Alternative Steps
Clicking the Evidence link in the Step/Evidence pane opens the respective step's reaction evidence in a new tab/window. Clicking the ...
View/Recover Excluded Plan Options
Clicking the View Excluded Options button on displays the structures and steps that are currently excluded from the plan. Note: The abi...
Adjust Plan Scoring Profiles
For plans with predicted steps, you may increase or reduce the score assigned to steps and alternatives by each profile, which determin...