I'm looking for large open data which provides chemical compounds, substances, structures and products. Database of chemical reactions, formulas and similar would be beneficial as well.

Some academia and industrial databases (not open data):


  • It looks like you've answered your own question ... if those aren't valid answers, we need to know why they don't meet your needs.
    – Joe
    Aug 22, 2014 at 17:41
  • 1
    Mentioned databases are not open source, but commercial and these are very expensive.
    – kenorb
    Aug 22, 2014 at 17:48
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    I don't know if it has all of what you want, but are you aware of NIH's PubChem ?
    – Joe
    Aug 22, 2014 at 18:06
  • @Joe: Could you please post your idea as an answer? Thanks!
    – Nicolas Raoul
    Aug 25, 2014 at 3:42

1 Answer 1


You may try to download Structures, Sequences and Ligand free of charge from:

Also check out few free chemistry softwares which could potentially contain some databases:

  • Yenka Chemistry (before Crocodile Chemistry) - complete virtual laboratory which offer free home licenses for personal, non-commercial, non-academic use only.
  • Gamess and Quantum ESPRESSO - Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale

See also:

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