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in question is 'SID 48855' which has been revoked - probably related to the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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