| --- |
| 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 **5.4 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](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system). |
| - **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](https://www.molport.com) |
| - Molecules available for purchase either: |
| - Directly via the [Molport website](https://www.molport.com), 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](https://www.molport.com/shop/database) |
| |
| ### Additional Pre-Filtered Libraries |
| |
| In addition to the full in-stock datasets, Molport provides more than **22 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](https://www.molport.com/shop/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**. |
