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ChemDBsoft is chemical database software for management of chemistry databases of any size. Data management features include: free structure drawer, 70+ template structures, fast and easy database creation, simple data views and browsing, easy database updates, import and export into various formats such as SDF and MOL, searches by structure and substructure, multiple database searches, multi-condition searches, duplicate removal, database comparison by any data field, barcode reader module, chemical web server for exposure of chemistry databases on the Internet. Import/Export formats supported: SDF, MOL, JC, JCAMP, TXT, LST, and NIST MS Calculation and prediction tools include: prediction of lipophilicity, solubility and the corresponding pH-dependent profiles and drug absorption (QSAR properties LogP, LogC, LogSw/Solubility and FA/absorption); diversity and similarity analysis; high-throughput screening and combinatorial chemistry module; MASS/NMR/IR spectra management; Glossary of Chemicals: searchable database of more than 20,000 chemicals with names and structures. It can work with either Light or Standard versions of ChemDBsoft. Routines for Synthesis Planning: material balance, composition, charge estimation, concentrations, dilution of solvents.
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nist