With MCE’s 40,662 BBs, covering around 273 reaction types, more than 40 million molecules were generated. Compounds which comply with Ro5 criteria were selected. Inappropriate chemical structures, such as PAINS motifs and synthetically difficult accessible, were removed. Based on Morgan Fingerprint, molecular clustering analysis was carried out, and molecules close to each clustering center were extracted to form this drug-like and synthesizable diversity library. These selected molecules have 805,822 unique Bemis-Murcko Scaffolds (BMS) with diversified chemical space. This library is highly recommended for AI-based lead discovery, ultra-large virtual screening and novel lead discovery.