The basic principle and technology approach that applying MDL chemical reaction database software and computer aided design system in the synthetical routes of energetic materials are expounded. Based on the SGI graphic station, applying the ISIS operation platform software and MDL chemical reaction database software, we designed the synthetical routes of RDX and a kind of dummy energetic material. It is proved that the MDL chemical reaction database software is viable and effective in designing the synthetical routes of energetic materials .