InCHI and InCHiKey mobile hydrogens

User 677b9c22ff

23-05-2016 18:38:51

Hi,


I have a compound as INCHI that originally comes from here:


www.chemspider.com/Chemical-Structure.31027061.html


 


InChI=1S/C17H21BrN4O6S/c1-17(2,3)28-15(24)19-9-8-14-21-22-16(27-14)29(25,26)10-13(23)20-12-6-4-11(18)5-7-12/h4-7H,8-10H2,1-3H3,(H2-,19,20,23,24,25,26)

Now if I paste that into Msketch 16.4.11 I get this InChiKey


MSKETCH: InChIKey=CBULITAWISFHLM-UHFFFAOYSA-N


 


https://cactus.nci.nih.gov/chemical/structure


InChIKey=CBULITAWISFHLM-UHFFFAOYSA-N


 


http://www.chemspider.com/WebServices/WSInChIDemo.aspx


ChemSpider: XOCRPEVGSCLCKT-UHFFFAOYSA-N


 


OpenBabel 2.3.2 (Problems/mismatches: Mobile-H( Hydrogens: Locations or number; Mobile-H groups: Attachment points, Number)


OpenBabel XOCRPEVGSCLCKT-UHFFFAOYSA-N


 


So we basically have two schools, and all of them use the inchi API, but one says CBULITAWISFHLM the other one says XOCRPEVGSCLCKT. I am wondering what to do, basically discard all the conversions that have INCHI problems?


Thanks Tobias


 



ChemAxon 044c6721bc

24-05-2016 20:48:49

Hi Tobias,


 


We use the JNI-InChi 1.03 library to generate the InChiKey. I don't know how the ChemSpider and OpenBabel do the export. Maybe specify what service did you use for the export and save it with the structure, like this:


InChIKey=CBULITAWISFHLM-UHFFFAOYSA-N (CXN)


Janos

User 677b9c22ff

24-05-2016 22:35:32

Hi,


thanks.


Tobias