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24/01/2014 15:18:30
Normal
Acknowledged
This structure appears to have an invalid SMILES according to the daylight depiction: http://apps.ideaconsult.net:8080/ambit2/depict?search=O%3DC%28OCC%29c1ccc2nnnc2c1&smarts= and failed CDK processing in our workflow. Feedback from CDK indicates that one H should be declared on the aromatic Ns, and this would be consistent with the structure: O=C(OCC)c1ccc2[nH]nnc2c1 see http://apps.ideaconsult.net:8080/ambit2/depict?search=O%3DC%28OCC%29c1ccc2[nH]nnc2c1&smarts=
13/02/2014 15:26:40
Thank you for contacting us. I have regenerated the SMILES for this record. The SMILES now has explicit double-bond placement in the 5-membered ring, which isn't quite the solution you were proposing, but it appears to be valid and now works fine on Daylight Depict.
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