Compound data management

Candidate compounds and structures, linked to batches and results

For small-molecule R&D and medicinal chemistry teams. Compound data held across spreadsheets and structure files becomes records under organizational identifiers, with structures shown in the list.

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Use cases

From candidate lists to analytical results

Candidate compound lists

Identifiers, class, molecular weight and status share one list with structure thumbnails, so project reviews can work directly from the list.

Compound list with structure thumbnails
Compound list with structure thumbnails

Recording new designs

Chemists draw structures in the editor and the SMILES is saved to the record; existing SMILES can also be pasted to display the diagram.

Drawing a structure to generate SMILES
Drawing a structure to generate SMILES

Synthesis batches and results

Relations link compounds to synthesis batches, NMR and LC-MS reports and activity data, with related results available from a single record.

Compound record with structure diagram
Compound record with structure diagram

Stock and ordering status

Stock and ordering status sit on the same record as structure data, with status changes audited and approvals configurable by database.

Screens show demonstration data: compounds from PubChem, fictional names.

Configuration demo

Demonstrate with real compound lists

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