I looked up a bunch of these. The ones I saw are ChEMBL activity records,
not molecule records, so they do not contain structural data.

But I would be curious to see the 51 CHEMBL SMILES that RDKit could not
parse.

-P.


-P.

On Tue, Aug 8, 2017 at 3:00 PM, Bennion, Brian <benni...@llnl.gov> wrote:

> Hello,
>
>
>
> If anyone is interested, the list of chembl ids for compounds that had
> such crazy 2D sd files are listed below. Several are just different
> formulations of the same parent compound.
>
>
>
> 181880
>
> 450200
>
> 1198593
>
> 1201364
>
> 1977677
>
> 1992520
>
> 2146259
>
> 2146289
>
> 2146290
>
> 2299271
>
> 3182693
>
> 3184182
>
> 3187332
>
> 3188868
>
> 3187972
>
> 3211150
>
> 3349005
>
> 3348969
>
> 3833021
>
> 3397072
>
> 3544677
>
> 3561635
>
> 3593577
>
> 3594279
>
> 3580437
>
> 3558859
>
> 3558860
>
> 3558861
>
> 3832893
>
> 3832892
>
> 3832897
>
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