SDF (Structural Data File)

Q

What Is SDF?

✍: FYIcenter.com

A

SDF (Structural Data File), also call Mol file, or Molfile, is a text file to represent one or multiple molecule Structures and their associated properties.

SDF was developed and published by Molecular Design Limited (MDL) and became the the most widely used standard for importing and exporting information on molecules.

For more information, see "SDF/Mol File FAQ" tutorials.

You can use our "SDF/Mol File 2D Viewer" to view the molecule structure for any given SDF file.

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2023-01-22, 1384🔥, 0💬

Molecule FYI-1002030
Molecule Summary: ID: FYI-1002030 Names: METHANE; InChIKey: VNWKTOKETHGBQD-UHFFFAOYSA-N SMILES: C Received at FYIcenter.com on: 2023-01-19 2023-01-20, 3624🔥, 0💬

Molecule FYI-1002032
Molecule Summary: ID: FYI-1002032 Names: InChIKey: BDAGIHXWWSANSR-UHFFFAOYSA-N SMILES: O=CO Received at FYIcenter.com on: 2023-01-20 2023-01-20, 3522🔥, 0💬

Molecule FYI-1002031
Molecule Summary: ID: FYI-1002031 Names: InChIKey: QARLNMDDSQMINK-BVRKHOPBSA-N SMILES: Cc4c(Nc2nccc3cc(CN1CC[C@@H](O) C1)cnc23)cccc4c8cccc(c7nc6cc(C N5CC[C@@H](C(=O)O)C5)cc(C#N)c6 o7)c8CReceived at FYIcenter.com on: 2023-01-19 2023-01-20, 3448🔥, 0💬

Molecule FYI-1002022
Molecule Summary: ID: FYI-1002022 Names: InChIKey: TUZNCNKIMLFQLX-UHFFFAOYSA-N SMILES: COC(=O)c1coc(=O)c2cc(OC)c(OC)c c12Received at FYIcenter.com on: 2023-01-18 2023-01-18, 2384🔥, 0💬

Molecule FYI-1002023
Molecule Summary: ID: FYI-1002023 Names: InChIKey: FSKZJSCMTMYMPQ-UHFFFAOYSA-N SMILES: O=C(O)c2ccc(CNC(=O)OCc1ccccc1) cn2Received at FYIcenter.com on: 2023-01-18 2023-01-18, 2213🔥, 0💬

pubchem.ncbi.nlm.nih.gov/rest/pug - PUG REST API
What is PubChem PUG REST API? PubChem PUG REST API is a Web interface for accessing PubChem data and services, using REST-style version of PUG (Power User Gateway). You can use URLs to access PubChem data through the interface with the following syntax: https://pubchem.ncbi.nlm.nih.g ov/rest/pug/{inp... 2023-01-22, 1807🔥, 0💬

SMILES (Simplified Molecular Input Line Entry Specification)
What Is SMILES? SMILES (Simplified Molecular Input Line Entry Specification) is a line notation for describing the structure of a molecule using ASCII strings. The original SMILES specification was initiated by David Weininger at the USEPA Mid-Continent Ecology Division Laboratory in Duluth in the 1... 2023-01-22, 1770🔥, 0💬

InChI and InChIKey
What are InChI and InChIKey? InChI, short for International Chemical Identifier, is a textual identifier for molecules developed by the International Union of Pure and Applied Chemistry (IUPAC) and National Institute of Standards and Technology (NIST). Examples of InChI presentation of molecules: As... 2023-01-22, 1412🔥, 0💬

SDF (Structural Data File)
What Is SDF? SDF (Structural Data File), also call Mol file, or Molfile, is a text file to represent one or multiple molecule Structures and their associated properties. SDF was developed and published by Molecular Design Limited (MDL) and became the the most widely used standard for importing and e... 2023-01-22, 1385🔥, 0💬

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