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A variety of databases include "purchasability" (e.g., ZINC) and can be filtered as such. Or you can download just the purchasable compounds.

I'm curious if there are methods or web APIs to ZINC or eMolecules or similar databases or commercial vendors to get an estimated purchase price from a SMILES string.

To be honest, I don't need an exact price quote. I just want to know a rough magnitude like USD\$ per gram, e.g. \$1 vs. \$10 vs. \$100 vs. \$1000. In other words, can I filter out aspirin or caffeine which are inexpensive, versus taxol or some complex compound that's much more expensive?

I've seen some indication that ZINC once had a purchase price and it's possible to find on the website, for example at this page.

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Haven't used it myself, but I believe the chemspace API has a search-by-SMILES endpoint that returns prices https://api.chem-space.com/docs/#/Search%20by%20SMILES/post_v3_search_exact

In order to get an API key, you need to register an account at chem-space.com, and then

please contact us at [email protected].

Good luck!

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