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SMILES Molecular Search
Search for compounds using SMILES (Simplified Molecular Input Line Entry System) notation
Molecular Search Available
Database contains: 267991 indexed compounds
Last updated: 2026-04-26 01:36:38.660512+00:00
Enter SMILES String
Example SMILES (Click to try)
CCO - Ethanol
c1ccccc1 - Benzene
CC(=O)O - Acetic acid
CCN - Ethylamine
c1ccc(cc1)O - Phenol
NCCc1ccccc1 - Phenethylamine
Search Types Explained
- Combined: Performs exact, similarity, and substructure searches
- Exact: Find compounds with identical molecular structure
- Similarity: Find compounds with similar molecular fingerprints
- Substructure: Find compounds containing your SMILES pattern
About SMILES
SMILES (Simplified Molecular Input Line Entry System) is a chemical notation that describes molecular structure using ASCII strings.
Basic SMILES Rules:
- Atoms: C, N, O, S, P, etc.
- Bonds: Single (-), Double (=), Triple (#)
- Rings: Numbers to close rings (c1ccccc1)
- Branches: Parentheses (CC(C)C)
- Aromatic: Lowercase (c, n, o for aromatic atoms)
Alternative Search
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