There are many file formats used to store chemical molecular structures.
In the table below, the current holder of the format is listed. Due to companies being bought by other companies and products being renamed and absorbed by other products the trail of ownership can be difficult to follow. More information about chemical MIME types can be found at The Chemical MIME Home Page.
| MIME type | File extension(s) | Description | Current Format Holder |
|---|---|---|---|
| chemical/x-alchemy | alc | Alchemy File Format | Tripos |
| chemical/x-msi-car | car, arc | Accelrys/MSI Biosym/Insight II CAR format CAR: Cartesian Coordinate File ARC: Cartesian Coordinate Archive File | accelrys |
| chemical/x-cdx | cdx | ChemDraw binary format | CambridgeSoft |
| chemical/x-cdxml | cdxml | ChemDraw XML format | CambridgeSoft |
| chemical/x-cml | cml | Chemical Markup Language | Chemical Markup Language |
| chemical/x-crk2d | crk2d | Chemical Resource Kit diagram 2D format | The Chemical Resource Kit |
| chemical/x-crk3d | crk3d | Chemical Resource Kit diagram 3D format | The Chemical Resource Kit |
| chemical/x-cif | cif | Crystallographic Information File | International Union of Crystallography |
| chemical/x-dmol | dmol, outmol | DMol3 coordinates format | accelrys |
| chemical/x-fasta | fasta, fa, fsa | NCBI BLAST FASTA sequence format | National Center for Biotechnology Information |
| chemical/x-gamess-input | inp,gamin | GAMESS input format | Iowa State University |
| chemical/x-gamess-output | gam, gamout | GAMESS output format | Iowa State University |
| chemical/x-gaussian-checkpoint | fchk, fch, fck | Gaussian formatted checkpoint | Gaussian |
| chemical/x-gaussian-log | gal, g92, g94, g98, g03 | Gaussian output format | Gaussian |
| chemical/x-genbank | gen, embl | GenBank sequence format | National Center for Biotechnology Information |
| chemical/x-hin | hin | HyperChem HIN format | HyperChem |
| chemical/x-macromodel-input | mmd, mmod | MacroModel format | Schrödinger |
| chemical/x-mmcif | mcif | Macromolecular Crystallographic Information File | International Union of Crystallography |
| chemical/x-mdl-molfile | mol, mdl | MDL MOL format | Symyx |
| chemical/x-mdl-sdfile | sd, sdf | MDL SD format | Symyx |
| chemical/x-mopac-out | mopout, moo | Molecular Orbital PACkage (MOPAC) Output format | MOPAC, Stewart Computational Chemistry |
| chemical/x-pdb | pdb, ent | Protein Data Bank format | Protein Data Bank |
| chemical/x-ncbi-asn1-xml | pc | NCBI PubChem format | National Center for Biotechnology Information |
| chemical/x-shelx | res, ins | ShelX format | University of Göttingen |
| chemical/x-daylight-smiles | smi, smiles | SMILES format | Daylight |
| chemical/x-mol2 | mol2, ml2, sy2 | Tripos Sybyl Mol2 format | Tripos Sybyl |
| chemical/x-xyz | xyz | XYZ cartesian coordinates format | Tinker, Oxford Molecular UniChem and others |
