Computational Methodology: For COMPAS-1, the initial polycyclic molecules are constructed with CaGe up to 11 rings. All the geometries were optimized at GFN2-xTB level and molecules containing up to 10 rings were further optimized at B3LYP-D3(BJ)/def2-SVP with ORCA 4.2.0. COMPAS-2 starts from various building blocks different in size and elements contained with the final geometries optimized using GFN1-xTB and CAM-B3LYP-D3BJ/def2-SVP. COMPAS-3 follows the same protocol as COMPAS-1 and perform calculation on the obtained molecules at GFN2-xTB and CAM-B3LYP-D3BJ/aug-cc-pVDZ//CAM-B3LYP-D3BJ/def2-SVP level of theory.