Building Blocks View

By default, the result pathways for Automatic retrosynthesis analyses are presented in Building Blocks View. Building Blocks View allows a quick assessment of the disconnection pattern that has been used to build the pathway. 

The target molecule is displayed on the left. The bonds that are formed during the synthesis are colored in black and marked by a hashtag sign next to them. The other bonds are colored in sections representing the contribution of the different building blocks to the construction of the molecule. The starting materials corresponding to each building blocks are listed on the right of the target molecule and colored in matching colors. 

When a starting material is commercially available, the price per gram is displayed on top of the structure. Price per gram is based on buying research quantities and calculated as the median of the pricing for all catalogue entries.

In case the starting material is a Greener Alternative Product, a Green Chemistry icon is displayed next to the price. 

>> Greener Products & Solutions

When a starting material is included in the Safer Chemical Ingredients List published by the United States Environmental Protection Agency (EPA), the corresponding icon is displayed next to the price.

• Green circle - The chemical has been verified to be of low concern based on experimental and modeled data.
• Green half-circle - The chemical is expected to be of low concern based on experimental and modeled data. Additional data would strengthen our confidence in the chemical’s safer status.
• Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class but has some hazard profile issues. Specifically, a chemical with this code is not associated with a low level of hazard concern for all human health and environmental endpoints.
• Grey square - This chemical may not be acceptable for use in products that are candidates for the Safer Choice label and any currently certified products that contain it may need to reformulate per Safer Choice Compliance Schedules.

>> Safer Chemical Ingredients List 

Click any starting material to open the corresponding molecule card. (See “Molecule Cards” for more details.) 

>> Molecule Cards

Click the target molecule to open the disconnection card for the corresponding pathway, and see which reaction is used to form each of the disconnected bonds. Hover over a disconnected bond to see the reaction name. Alternatively, you can select a reaction name from the list on the right to have it displayed next the corresponding bond disconnection.

The Path Rank and the number of steps for the pathway can be found on top of the target molecule tile. You can navigate to the previous or next path in the list by using the arrows in the control at the lower right of the target molecule. The order of the pathways is determined by the sorting order and filters used in path view before expanded path view was opened.

Close the disconnection card by clicking on the ‘X’ at the top right of the window, or by pressing the ‘Escape’ key.