To get SMILES from CAS RN by Toolbox you need to make text file with the CAS list, load it in Toolbox and save extracted SMILES.


Step by step description:


1. First copy column with CAS RN from EXCEL and paste to Notepad. Save the file as XXXX.txt:

1.jpg 2.jpg

2. Load the XXXX.txt  file to the Toolbox:

3.jpg  4.jpg


3. When load only CAS RN list a message appears offering to search for smiles. Press “YES” here.


4. Toolbox load the CAS RN list and extract corresponding SMILES. In some cases more than one SMILES for one CAS RN is extracted. 


5. Perform right click on 2D depiction of any of the chemicals on the screen in order to select “Save to SMI file” option. Save the structures with their CAS RN, Names and SMILES as “XXXX.smi” .