This record contains the dataset generated during the exploration of the space of molecules formed of 6 building blocks. The folder contains a zip file with the necessary data to load a mongodb database for the building blocks. In a different zip file we put all the data generated during the exploration of the space with the calculated properties of the 6-mers as well as their optimised geometry using gfn2-xtb. For the data related to the constructed molecules structure and their properties, we put the data in a json format accampagnied with a notebook to load the json format into a mongodb database.