Export of structure as name creates invalid chemical name

Hi,

We're using JChem 5.7.3 to generate names for all chemicals that we process, but in some cases we are receiving invalid names back.

The structure in question is: OCCN1N=C(C(=O)N2CCOCC2)C2=C1C1=C(C=CC=C1)S(=O)(=O)C2

We're using the MolExporter to generate the name, like this:

          name = MolExporter.exportToFormat(mol, "name:i");        

The resulting name is:

1-(2-hydroxyethyl)3[(morpholin-4-yl)carbonyl]-1H,4H-5$l^

{6}

,1,2-thiochromeno[4,3-c]pyrazole-5,5-dione

(That includes the strike-through, the above is a cut and paste here)

Please note that the specific version of JChem we used may be older, perhaps 5.7.0. 

It would be great if you could say why this is happening, and advise on any workaround or potential fix.

Thanks!

Jim

Actually there are no new lines in the name, just some bad formatting in our bug tracking tool :) The name comes out as:

1-(2-hydroxyethyl)-3-[(morpholin-4-yl)carbonyl]-1H,4H-5$l^{6},1,2-thiochromeno[4,3-c]pyrazole-5,5-dione

cheers

Richard

Hi,

Could you clarify why you think the name is invalid?

Regarding the "$l^{6}" part, this is an ASCII representation of λ⁶. If you prefer the unicode representation, you can use the u format option, i.e. use format "name:iu". This is also the default since 5.11. So you will get instead:

 

1-(2-hydroxyethyl)-3-[(morpholin-4-yl)carbonyl]-1H,4H-5λ⁶,1,2-thiochromeno[4,3-c]pyrazole-5,5-dione

 

Great, thanks for the information, much appreciated. This was a misunderstanding on our part.