Additionally, species and taxonomy annotations in COCONUT can be used to compile specific suspect lists for metabolite identification workflows. Another CSV file download option includes pre-computed molecular descriptor values for each compound, like synthetic feasibility and NPLikeness score , to prioritise favourable structures in virtual screening campaigns. Further examples are CSV files containing specific substructures generated from the entire natural product collection. These contain all functional groups identified in the COCONUT natural product structures according to the Ertl algorithm for functional group identification and how often they appear in the dataset, the same for the main molecular scaffolds of the database structures, and a third file with scaffolds and smaller parent scaffolds generated according to the scaffold tree algorithms . They were generated using the open MORTAR (MOlecule fRagmenTAtion fRamework) application for in silico molecule fragmentation and can help in approaches like fragment-based drug discovery and to gain a general overview of the most prominent substructures in natural products.