I have spent the last couple of days learning to navigate, find useful information and use the download service on the PubChem website. One of the pieces of information you can find is a stereocenter count, but I can't seem to find anything about the stereocenter location.
This might just be something that isn't available, but since I find parts of the PubChem website (specifically the download services), a bit unintuitive it might just be that I missed it. Therefore my question is this: is information about the stereocenters' location available in PubChem? Also, if it's just something that is not available in PubChem, are there any similar websites where it is available?

Note: the format doesn't really matter - it can be in terms of coordinates of the 2D-image or the number of the carbon counted from the highest priority functional group or whatever.

  • $\begingroup$ Doesn't InChI have stereocentre data? $\endgroup$
    – S R Maiti
    May 20 at 9:36
  • 1
    $\begingroup$ First, let me be pedantic: it's 'stereocenter', not 'chiral center'. Chirality is a property of the whole molecule, not of individual atoms or groups. Then, see: pubchem.ncbi.nlm.nih.gov/compound/… . SMILES strings contain '@' symbols on atoms with explicit stereochemistry. You would however miss stereocenters that are not specified. But I am not sure what you are actually after. What is the 'location' of a stereocenter? Depending on how you number the atoms, the list of atoms that are stereocenters could change, so what is the value of such a list? $\endgroup$ May 20 at 17:05
  • $\begingroup$ See also: rdkit.org/docs/… $\endgroup$ May 20 at 17:09
  • $\begingroup$ And this: en.wikipedia.org/wiki/… $\endgroup$ May 20 at 17:11

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