User 8139ea8dbd
10-02-2009 00:56:59
Using latest jchem 3.1.4
Why
select jc_compare('CCN(CC)N=CC1=C(C)N(N=C1C)C1=CC=CC=C1','CCN(CC)\N=C\C1=C(C)N(N=C1C)C1=CC=CC=C1','t:p') from dual
return 1, while
select jc_compare('CC1=NN(C2=CC=CC=C2)C(C)=C1C=NN1CCNCC1','CC1=NN(C2=CC=CC=C2)C(C)=C1/C=N/N1CCNCC1','t:p') from dual
return 0?
ChemAxon aa7c50abf8
10-02-2009 06:53:08
Do you really mean JChem 3.1.4? The latest JChem is 5.1.4.
With 5.1.4, both statements return 0 in my environment.
User 8139ea8dbd
10-02-2009 07:20:44
Yes, the first SQL returns 0 in 5.1.14 (I had a bug, the "\" was escaped in my code).
However, when I paste the two smiles into ChemDraw (Ver 11.0.1), they show up as the same structure, so I have some doubts. Could you double check? (I also checked with Daylight Depict)
ChemAxon a3d59b832c
10-02-2009 08:37:57
The difference in both set of structures is that the N-N=C-C double bond has stereo configuration for one structure, while in the other it is unspecified stereo.
It is easy to see when you paste the structures into Marvin Sketch, because the unspecified stereo bond is drawn with a wiggly ligand. (See attached.)
Probably ChemDraw does not handle the unspecified stereo info.
I also checked depict, and there is some difference there also: the bond with stereo info is depicted with an explicit H.
Best regards,
Szabolcs