Hello, Is it possible for you to share IDs for compounds in Round1 template? I believe they are from CHEMBL based on SMILES representation. Thanks in advance!

Created by Hakime Öztürk hkmztrk
Hi @hkmztrk, You will find ChEMBL ids under ?Registry IDs? in PubChem Identifier Exchange.
Hi Anna, Thanks for the reply. I don't think there is an option to extract CHEMBL ids in PubChem Identifier Exchange, we can only extract CIDs, but that's okay as long as they correspond to the same molecule. That's right, the system does not return any ID for some of SMILES strings.
Hi @hkmztrk, PubChem Identifier Exchange service will allow you to extract ChEMBL ids based on those SMILES. However, please note that not all the compounds will have corresponding ChEMBL ids.
Hi Robert, Thanks for the super fast reply :) By ID, I meant Chembl or Pubchem identifier. It seemed to me that syntax of SMILES you provided in round 1 data belong to Chembl, but I think Pubchem uses different syntax for canonical SMILES. I used Pubchem Identifier Exchange service only to download SMILES for given CIDs before, but I'll try that. Thanks!
Hi @hkmztrk could you please clarify what your request is? There are 3 types of identifiers already available in the template - SMILES, InchiKey, and Name. Using any of these three types of information, you can convert to other identifiers using a tool such as the Pubchem Identifier Exchange service.

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