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24/01/2014 15:21:26
Normal
Acknowledged
This molecule appears to have an invalid SMILES according to Daylight depiction (and CDK), see: http://apps.ideaconsult.net:8080/ambit2/depict?search=O%3DC%28O%29c1cccc2nnnc12&smarts= According to feedback from CDK, declaring one H on the aromatic Ns would fix, e.g. O=C(O)c1cccc2n[nH]nc12 would be consistent with the structure shown in the record, see http://apps.ideaconsult.net:8080/ambit2/depict?search=O%3DC%28O%29c1cccc2n[nH]nc12&smarts=
13/02/2014 15:27:16
As per the previous comment, I have now regenerated the SMILES for this record and it now appears to be valid.
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