[Zinc-fans] Inconsistencies in all-purchasable SMILES file

nspmma at freenet.de nspmma at freenet.de
Wed Sep 14 16:32:50 PDT 2005


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Hi,
First of all let me thank you for making this great dataset available. I think it will be extremly usefull.

I have downloaded the two smiles files for the all-purchasable dataset but I found some inconsistencies in
the file with the multiple representations per compound (http://blaster.docking.org/zinc/current/6/6_p.smi.bz2):
- Some of the smiles have incorrect double bond stereo specificationuseing a double back-slash instead of a single back-slash: eg.
   CC1CCN(CC1)C(=O)/C(=C\c2ccccc2)/NC(=O)c3ccccc3 ZINC00045169

- For at least one case I found that the ZINC number is not unique to a compound:
   CC(=O)/C(=C/N(C)C)/c1[nH ]cccc1[N ](=O)[O-]     ZINC00118035
   CCOC(=O)/C(=CNc1ccc(cc1)F)/C#N  ZINC00118035
   CCOC(=O)/C(=C\Nc1ccc(cc1)F)/C#N        ZINC00118035
   Here the first is clearly not an isomer of the other two.

Did i overlook something, or is there an other problem?

Thanks,
Alberto

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