The default options for retrosynthesis plans are:
To apply your edits to the below options and generate your plan, click the Create Retrosynthesis Plan button.
Rules Supporting Predicted Reactions
Reaction rules are triggered according to the number of literature examples supporting them:
- Common rules include reaction types that are frequently used in the lab. They are considered both robust and versatile, and are supported by many literature examples.
- Uncommon or Rare rules are supported by fewer examples, but may potentially expose more novel synthetic approaches.
Note: Your search speed could decrease by selecting Uncommon or Rare rules.
Break and Protect Bonds
Bond-breaking restrictions are a useful means to submit more concrete retrosynthesis queries to prune the proposed pathways and to guide the search and control the size of the solutions space. You may break a single bond or protect multiple bonds in the target molecule.
To break a specific bond:
- Click the Break Bond button.
- Click the bond in the structure to break. The bond selected to break appears highlighted in green.
Note: To select a different bond, click the Clear All Bond Selections link or click the highlighted bond in the structure.
To protect bonds:
- Click the Protect Bond button.
- Click the bond(s) in the structure to protect. The protected bonds appear highlighted in red.
Notes:
- To clear all selections, click the Clear All Bond Selections link.
- To clear a single selection, click the highlighted bond in the structure.
Important: A protected bond will not be broken completely during the retrosynthesis analysis, but the bond order may still change.