SMARTS Substructure Search
Paste a list of molecules and a SMARTS pattern. Every structure containing the pattern is returned — ideal for filtering screening libraries by functional group.
Common SMARTS patterns
c1ccccc1— benzene ring[CX3](=O)[OX2H1]— carboxylic acid[NX3;H2,H1;!$(NC=O)]— primary or secondary amine[OX2H]— hydroxyl group[#6]=[#6]— carbon–carbon double bond[F,Cl,Br,I]— any halogen[R]— any atom in a ring
SMILES vs SMARTS
SMILES describes one specific molecule, while SMARTS describes a query: atom properties, bond types and ring membership can all be constrained. Substructure matching returns a molecule if the pattern can be mapped onto any part of it.