Hi, I attached the original SDF file for those interested. The file was exported from Zinc.
It will produce below SMILES when using IteratingMDLReader and SmilesGenerator [H]OC2=NN(C(=O)C=3C(=O)c1c([H])c([H])c(c([H])c1N([H])C2=3)Cl)C([H])([H])C#Cc4c([H])nc([H])c([H])c4([H]) And below SMILES is outputed when using MDLReader and SmilesGenerator [H]NC2=CC(N(=C)O=3C(=C)C1=[H](C([H])=C(O)C([H])=C1([H]))O(N)C2=3)C([H])([H])C#CC=4C([H])=CN I am using CDK-1.2.3.jar on Windows 7 x64. Charlie On Tue, Nov 17, 2009 at 9:34 PM, Rajarshi Guha <rajarshi.g...@gmail.com>wrote: > > > On Tue, Nov 17, 2009 at 8:29 AM, Noel O'Boyle <baoille...@gmail.com>wrote: > >> BTW, the other more common use of bond symbols at ring closures is to >> designate cis/trans stereochemistry at a ring closure. See >> >> http://baoilleach.blogspot.com/2009/04/are-you-on-my-side-or-not-its-ez.html >> > > Gah! Of course. > > > > -- > Rajarshi Guha > NIH Chemical Genomics Center > > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day > trial. Simplify your report design, integration and deployment - and focus > on > what you do best, core application coding. Discover what's new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user > >
zinc_35.sdf
Description: Binary data
------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july
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