Can XYZ files be converted to SMILES?

Yes, but XYZ files usually contain only atom coordinates. This tool infers likely bonds from distances, then uses the editable structure to generate best-effort SMILES.

Will XYZ to SMILES preserve bond orders and stereochemistry?

Usually not automatically. XYZ files rarely store bond order, aromaticity, charge, or stereochemistry, so the generated SMILES should be reviewed and cleaned in the 2D editor.

XYZ to SMILES Converter

Paste or upload an XYZ coordinate file, infer likely bonds, load the result into an editable 2D canvas, and copy a best-effort SMILES string.

Quick answer: XYZ files do not store bond orders, so this tool builds an inferred MOL file first, lets Ketcher clean the 2D layout, and then reads SMILES from the editable structure.

Input XYZ Coordinates

Upload XYZ file Paste XYZ text

Ready. Paste XYZ coordinates and convert.

SMILES Output and Editable Structure

Loading editor...

Generated SMILES

Open SMILES in MolDraw

Inferred MOL block

XYZ to SMILES Notes

XYZ files normally store atom symbols and 3D coordinates only. They usually do not include bond orders, formal charges, aromaticity, or stereochemistry.

Use this as a best-effort converter. Review the inferred bonds in the 2D editor before using the SMILES in databases, modeling tools, publications, or assignments.

Carbon-bound hydrogens are hidden before SMILES generation so the editor can use normal implicit hydrogens.
Bond orders are inferred as single bonds; fix double bonds, aromatic rings, charges, and stereochemistry manually when needed.
For a visual editable structure first, use the XYZ / Gaussian to 2D Structure converter.