Resolve SMILES and InChI structures with PubChem

Created by

Automation Lab

Actor

PubChem Compounds Scraper

Resolve real SMILES and InChI identifiers through official PubChem routes and export canonical structures, InChIKeys, properties, and provenance.

Try for free

PubChem Compounds Scraperautomation-lab/pubchem-compound-batch-lookup

Input

Input type

Status

CID

+8 fields

Input

Compounds to resolve(required)

Identifier value(required):CC(=O)OC1=CC=CC=C1C(=O)O+1

Identifier type:smiles+1

Maximum output records:2

Maximum matches per input:1

Maximum synonyms per compound:5

Output fields

Input

Input type

Status

CID

Compound

Formula

Molecular weight

Canonical SMILES

InChIKey

Synonyms

PubChem

Retrieved

How it works

Sign up on Apify or log in

The PubChem Compounds Scraper Actor is ready to run with the inputs already set for "Resolve SMILES and InChI structures with PubChem". Sign up or log in and you'll land in Apify Console with a copy of this exact task.

Start the "Resolve SMILES and InChI structures with PubChem" task

The PubChem Compounds Scraper Actor will start running based on the input automatically. You can also change all the input fields, like compounds to resolve, maximum output records, and more, to match your specific use case.

Receive the "Resolve SMILES and InChI structures with PubChem" output

Monitor the progress in real time. You will be notified as soon as your dataset is complete and ready for review. Each result includes data such as input, input type, status, and more.

Integrate into your workflow

The final output is delivered in JSON, CSV, or Excel format, ready to be plugged into your workflow. You can also run the "Resolve SMILES and InChI structures with PubChem" task via API.