structure-data format file

synonyms: SDF file, SDfile
https://doi.org/10.1351/goldbook.11509
A computer text file that follows a specified format in which each molecule is described by 2D or 3D coordinates, atom type, and connectivity to other atoms and also specific user-definable fields that contain other information such as name and biological or chemical properties.
Note: The format of the files is described in the following document: https://discover.3ds.com/sites/default/files/2020-08/biovia_ctfileformats_2020.pdf (link updated).
Source:
PAC, 2016, 88, 239. (Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)) on page 256 [Terms] [Paper]
Citation: 'structure-data format file' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.11509 RIS BibTex EndNote
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