metadata
license: cc-by-nc-4.0
size_categories:
- 1M<n<10M
tags:
- chemistry
- molecules
- smiles
- screening-compounds
- drug-discovery
Molport In-Stock Screening Compounds Database
The Molport In-Stock Screening Compounds Database contains SMILES strings and Molport IDs for over 5.2 million screening compounds that are currently available for purchase. These compounds represent a diverse collection of molecules intended for high-throughput screening, hit discovery, and medicinal chemistry research.
Contents
- SMILES – The molecular structure in SMILES notation.
- SMILES_CANONICAL – Canonicalized SMILES representation.
- MOLPORTID – Unique Molport identifier for each compound.
Scope
This dataset includes:
- All in-stock screening compounds listed at molport.com
- Molecules available for purchase either:
- Directly via the Molport website, or
- By contacting our sales team at sales@molport.com.
Update Frequency
- Files are updated on a monthly basis to reflect the latest in-stock availability.
Accessing Molport Data
Molport data can be accessed through multiple options depending on your workflow:
- Direct file downloads – ready-to-use files available for immediate use.
- FTP access – ideal for bulk downloads and automated synchronization.
- Molport API – programmatic access for integration into cheminformatics pipelines and applications.
Learn more here: Molport Database Access Options
Additional Pre-Filtered Libraries
In addition to the full in-stock datasets, Molport provides more than 18 pre-filtered libraries tailored for specific research applications, including:
- Drug-Like Compounds Library
- Diversity Library
- Kinase Library
- GPCR Library
- Natural Product Library
- Known Drugs and Clinical Candidates Library
- DEL Reagents Library
Explore the full selection: Molport Compound Libraries
Licensing
- Licensed under CC BY-NC 4.0 — you may use this dataset for internal, non-commercial purposes with attribution to Molport.
- Commercial resale, redistribution, or inclusion in commercial offerings is prohibited.