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Home » DataWarrior » Bug Reports » Incorrect dearomatization of indazole structures (DataWarrior auto dearomatization of SDF indazole structures results in incorrect kekule form structures)
Incorrect dearomatization of indazole structures [message #1444] Tue, 30 November 2021 11:48 Go to previous message
Andrievs is currently offline  Andrievs
Messages: 1
Registered: November 2021
Junior Member
I am having issues with SD files where the structure is an indazole superstructure.
I have attached a SD-file as examples with 3 structures.

The problem is that during the dearomatization process DataWarrior incorrectly places the double bonds resulting in a formation of s stereocenter.

See attached image for visual differences.
/forum/index.php?t=getfile&id=482&private=0

Is there a way to have the dearomatization be done correctly with out using additional software?

P.s. I am using DataWarrior version 5.5.0

Sincerely, Andrievs
 
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