Substructure exclusion

Exclude routes containing any molecule with a specific substructure. Open the Filters sidebar and find the Exclude Substructure field.

How to use

1. Enter a SMILES or SMARTS pattern.
2. Routes containing any molecule matching that substructure are excluded.
3. The count of excluded routes appears below the input.
4. Clear the field to remove the filter.

Example patterns

Pattern	Matches
[N-]=[N+]=[N-]	Azides
C(=O)OO	Peroxides
[Cr]	Chromium compounds
c1ccccc1[N+](=O)[O-]	Nitroaromatics

Use cases

• Avoid dangerous reagents — azides, peroxides, highly energetic functional groups.
• Incompatible functional groups — if your target has a sensitive moiety, exclude transformations that would disturb it.
• Process constraints — exclude transition metals you can't use in your facility (e.g., palladium in a metals-free suite).