Release 23.1 - July 2023

We are pleased to announce this major release update of SYNTHIA™ Retrosynthesis Software. Based on user feedback, we have vastly improved the user interface for reviewing retroanalysis results, enabling faster decision making in identifying the best synthesis pathway. New, detailed icons provide even more anchor points for valuable information right within the pathway results. 

Analysis Results

• New Building Blocks View with disconnection schemes and highlighted starting materials that contribute to the target molecule
• New Pathway View with detailed full reaction scheme

Molecule Details

• New Greener Alternative Product symbols
  Greener Alternative Product
• New Chemical Safety symbols
• Links to PubChem for known molecules

Chemistry

• Additional Published Reactions databases
  • USPTO database includes reactions from United States patents published between 1976 and 2016
  • Enzyme-Catalyzed Reactions database contains a collection of expert-curated enzymatic reactions from the literature
• New Machine-Extracted Reaction Rules databases for uncommon chemistry

User Interface 

• Targets are color-coded by building-block components
• Building-block view provides quick inventory of required starting materials
• Pathway view includes new icons for
  • reaction similarity
  • compound publication frequency
  • regulated compounds
  • protection-group requirement
  • inventory compounds

Analysis Features 

• Analyses that Seek exact structures return only pathways containing the desired structures
• Analyses with bonds marked as Reaction Center return only pathways disconnecting these bonds

150 new expert rules have been added, covering reactions such as:

• Alkylation of Esters
• Alkylation of Nitriles
• Alkylation of Thiols
• Aromatic Ortho-fluorination
• Bromination of Aromatic Compounds
• Carboalumination of Alkynes
• Cleavage of Para-Methoxyamines
• Copper-catalyzed Olefinic Trifluoromethylation of Enamides
• Hydrofluorination of Alkynes
• Hydrolysis of Amides
• Hydrolysis of Aminobenzothiazoles
• Nucleophilic Aromatic Substitution
• Palladium-catalyzed Beta-fluorination of Amides
• Palladium-catalyzed Ortho-trifluoromethylation of Arenes
• Palladium-catalyzed Pyridine-directed Fluorination of Arenes
• Retro-Claisen Reaction
• Stereoselective Alkylation of Lactones
• Synthesis of Carbamates
• Synthesis of Isocyanates
• Synthesis of Terminal Enamides
• Synthesis  [1,2,4]Triazolo[1,5-a]pyrimidin-7-ones
• Trifluoroethylation of Carbonyl Compounds
• Trifluoromethylation of Terminal Alkenes

The database of commercial compounds has been updated, to include:

• 1,228,448 new compounds
• Over 7,2000,000 updated compounds
• For a total of 20,199,288 published compounds, including 9,936,589 commercial compounds

Version 23.1 of SYNTHIA™ has been tested with Chrome versions 114.0.5735.198, 115.0.5790.110, 115.0.5790.111, 115.0.5790.114, 115.0.5790.170 and 115.0.5790.171, Microsoft Edge version 115.0.1901.188 on Windows 10 version 21H2 and Mac OS Ventura 13.3.1, 13.4, 13.4.1 and  13.5