| Jan 24 2014 3:21PM |
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=
As per the previous comment, I have now regenerated the SMILES for this record and it now appears to be valid. |