[Zinc-fans] Usual and Ref Discrepency

[T. Andrew Binkowski]

Hi John,

If you download the leads-now (subset 21) for the "usual" molecules  
you will find ZINC00403313 listed in 21_p0.0.mol2 file downloaded from  
the script.  If you use the Search on the website and enter the zinc  
id, the results show that there is only a ref molecule available for  
download.

Here's the result:



Download:      Show Detail?
ZINC ID
Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
Annotations; Similarity	Structure

Click for quick 3D display
403313

#1


Aurora Feinchemie: kasf-120716
PubChem: 4589027
ref: mol2, SDF, SMILES, flexibase
0.02,-0.86,-15.47,1,4,0, 211.242, 2



In general, should there be at least 1 usual molecule for every  
reference molecule?  I find that this is not the case from my  
downloaded sets and am wondering if there is a reason for this.

Thanks,
Andrew
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