Nitro groups with varying visualization and chemical formula

[corinnabrungs]

During exploring COCONUT, I found a discrepancy for compounds containing nitro groups. They are often stored as NH+ resulting in a different chemical formula with additional 2H. For example: CNP0446888, 4-(o-methyl-aci-nitro)crotonic acid, Mol. formula | C5H9NO4 which is in PubChem C5H7NO4.

[Kohulan]

Dear @corinnabrungs ,

Thanks a lot for reporting this error we are in the process of curating such molecules from COCONUT. If you come across any more such molecules please report them to us. It will help us to improve the database altogether.

-Kohulan

[corinnabrungs]

Hi @Kohulan,

thanks for your reply. Do you have a specific workflow for the curation of such molecules? Like a specific RDKit script?