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The largest enumerated database of synthetically feasible molecules

The REAL Database is one of the ways to explore the REAL Compounds. It is a classical database of enumerated structures. The database is a tool to find new hit molecules using large-scale virtual screening and to search for analogs of your hit molecules. The REAL Database is accessible as SMILES, SDF, and it is searchable on Enaminestore.

The current release of the REAL database comprises over 6.75B molecules which comply with Ro5 and Veber criteria: MW≤500, SlogP≤5, HBA≤10, HBD≤5, RotBonds≤10, and TPSA≤140.

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Download REAL database, 6.75B compounds

Molecules are sorted based on Heavy Atom Count (HAC). Fields description can be found here.

Part
Description
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REAL database, HAC 11-21

Description

666M compounds, CXSMILES

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&nsbp;

REAL database, HAC 22-23

Description

828M compounds, CXSMILES

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&nsbp;

REAL database, HAC 24

Description

686M compounds, CXSMILES

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&nsbp;

REAL database, HAC 25

Description

789M compounds, CXSMILES

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&nsbp;

REAL database, HAC 26

Description

766M compounds, CXSMILES

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&nsbp;

REAL database, HAC 27

Description

872M compounds, CXSMILES

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&nsbp;

REAL database, HAC 28

Description

803M compounds, CXSMILES

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&nsbp;

REAL database, HAC 29-38 Part 1

Description

678M compounds, CXSMILES

Download file

&nsbp;

REAL database, HAC 29-38 Part 2

Description

664M compounds, CXSMILES

Download file

&nsbp;

Despite its size, the REAL database is easy to work with. Along with SMILES and catalog IDs, you can find for each REAL molecule important physicochemical parameters (MW, SLogP, HBA, HBD, etc.), structural alerts (PAINS, Brenk, and Eli Lilly medchem rules), relation to the REAL database subsets, and type of chemistry and, therefore, an effort, utilized for the synthesis (“s”, simple chemistry, standard effort, “m”, advanced chemistry, high effort). The list of building blocks utilized to assemble the REAL compounds can be received upon request.

 

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