John,

Try this 

https://ambit.uni-plovdiv.bg:8443/ambit2/compound/108403 

It came as exact match of the first SMILES http://tinyurl.com/kexyv5y  . The SDF download is a Kekule structure. 

Nina



On 9 August 2013 13:19, John May <johnmay@ebi.ac.uk> wrote:
Hi all,

Debugging some CDK tests and I want to try an work out what the original Kekulé form of a structure is. Any help is greatly appreciated. I think the structure in question is 'SID 48855' which has been revoked - probably related to the these issues. The original bug reports are here: http://sourceforge.net/p/cdk/bugs/search/?q=1208740. Neither CDK non JChem can Kekulize this and any pointers are much appreciated.

CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1 original
CCCC1=NN(C)C2C1=NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 one possible form (not aromatic)
CCCC1=NN(C)C2=C(O)N=C(N=C12)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 another possible form (this one is aromatic)

Thanks,
J


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