Headers for CSV activity data files are misaligned

I believe the headers for the CSV download of activity data are misaligned (source At least when imported into EXCEL.

CSV data:

Website data (not allowed to post, because “Sorry, new users can only put one image in a post”)
The compound AAR-POS-d2a4d1df-22 for example has the following values


IC50 (uM): 2.07 +/- 0.15
Aver Inhib (20 uM): 99.30+/-0.27
Aver Inhib (50 uM): 99.60+/-0.07
Trypsin IC50 (uM): >99%
Rel Sol (20 uM): 1
Rel Sol (100 uM): 1

CSV file:

IC50 (uM) 2.07
IC50 (uM) - std 0.15
Average Inhibition @ 20 uM > 99.0
Average Inhibition @ 20 uM - std 99.3
Average Inhibition @ 50 uM 0.268
Average Inhibition @ 50 uM - std 99.6
Trypsin IC50 (uM) 0.0712
Relative Solubility @ 20 uM 1
Relative Solubility @ 100 uM 1

So either the website is wrong, or the CSV file has false headers (probably the trypsin IC50 needs to be moved around). Also in terms of header nomenclature maybe using “StdDev” for standard deviation or “Norm” for normalized and “Inhibition [%]” (in percent) would be useful, because it is not quite obvious once the CSV file is available as standalone file. Also adding an InChIKey in the CSV or website would be very helpful, because it can be used for search and lookups and duplicate removals.

Thank you

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Thanks for this bug report @TobiasKind, looking into it now

@TobiasKind, this should now be fixed. We will also be adding inchikeys soon, but you can also use the canonical_CID to look for duplicates (it uses inchikey under the hood)

Thanks again for catching this,

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Cool thanks.