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 <[email protected]> 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<http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?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 which has been revoked - probably related to the these issues.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<http://apps.ideaconsult.net:8080/ambit2/depict?search=CCCc1nn(C)c2c1nc(%5BnH%5Dc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1&smarts=>
> original
> CCCC1=NN(C)C2C1=NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1<http://apps.ideaconsult.net:8080/ambit2/depict?search=CCCC1=NN(C)C2C1=NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1&smarts=>
> 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<http://apps.ideaconsult.net:8080/ambit2/depict?search=CCCC1=NN(C)C2=C(O)N=C(N=C12)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1&smarts=>
> another
> possible form (this one is aromatic)
>
> Thanks,
> J
>
>
>
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