Athanor by arbastro
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How to copy a structure as SMILES, InChI or a molfile

Select the structure and use Edit › Copy as: Copy as SMILES (Ctrl+Alt+C), InChI, InChIKey, molfile, CDXML, chemfig or mhchem formula. Then paste it wherever you need it.

On a Mac, Ctrl is Cmd.

Steps

  1. Select the structure with Select (V).

  2. Open the Main menu and choose Edit › Copy as, then the format.

    The Copy as submenu with SMILES, InChI, InChIKey, chemfig, mhchem formula, molfile and CDXML.The Copy as submenu with SMILES, InChI, InChIKey, chemfig, mhchem formula, molfile and CDXML.

  3. Paste it where you need it with Ctrl+V.

Command What you get
Copy as SMILES (Ctrl+Alt+C) A one-line text form of the structure, for databases and other programs
Copy as InChI The IUPAC standard identifier
Copy as InChIKey The short, fixed-length hash of the InChI, good for searching the web
Copy as molfile A MOL file's text, readable by almost every chemistry program
Copy as CDXML For pasting into ChemDraw
Copy as chemfig LaTeX code for the chemfig package
Copy as mhchem formula The formula for LaTeX's mhchem package

Properties shows the InChIKey of the selected structure too, so you can read it without copying.

Names, properties and checksHow to get the IUPAC name of a structureSelect the structure and press Ctrl+Alt+N (Structure to name). Athanor copies its IUPAC name and shows it in a message with Insert as text, which places the name under the structure.Drawing basicsHow to paste SMILES as a structureChoose Edit › Paste SMILES…, paste the SMILES string and press Draw. Or press / and paste it into Quick insert.Files and formatsHow to export a figure or structure filePress Ctrl+Shift+E, pick a format (Ctrl-click to pick several), read what it keeps and loses, then press Export or Copy. Export again (Ctrl+Alt+E) repeats the last choice.

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Last updated Nov 12, 2026