InChI to SMILES Converter
Recover a usable SMILES string from an InChI identifier so you can feed it to a viewer, editor, model or script.
Convert InChI back to SMILES
InChI is great for storing and comparing structures, but many toolkits, machine-learning pipelines and cheminformatics scripts expect SMILES. This page converts an InChI string into a standard SMILES representation using OpenBabel.
When do you need this?
- You downloaded a compound list from PubChem and need SMILES for a model.
- Your database stores InChI but your viewer or editor only accepts SMILES.
- You want to inspect or edit the structure in a drawing tool.
Notes
InChI encodes connectivity, tautomers and stereochemistry together. When converting back to SMILES, the result is one valid representation — it may differ textually from the original SMILES but describes the same molecule.
Frequently asked questions
Can I convert an InChIKey to SMILES?
No. InChIKey is a one-way hash — you cannot recover the structure from it. You need the full InChI string or the structure itself.