MegaUni 50K Virtual Diversity Library consists of 50,000 novel, synthetically accessible, lead-like compounds. With MCE’s 40,662 Building Blocks, covering around 273 reaction types, more than 40 million molecules were generated. Based on Morgan Fingerprint and Tanimoto Coefficient, molecular clustering analysis was carried out, and molecules closest to each clustering center were extracted to form a drug-like and synthesizable diversity library. The selected 50,000 drug-like molecules have 46,744 unique Bemis-Murcko Scaffolds (BMS), each containing only 1-3 compounds. This diverse library is highly recommended for virtual screening and novel lead discovery.