InChI is an identifier and not a representation, you should not read InChIs... but we are beyond hope there so...
The InChI string is correct and is the same if you roundtrip your preferred one with charge separated bonds and the 5 valent one. All toolkits will use the InChI library to read/write InChIs and it generates the representation with 5v nitrogens, cactus is either applying normalisation after reading or in this case (since it's the name resolved) doing a identifier lookup from an original SMILES used to generate this InChI: echo > 'InChI=1S/C16H10N6O2/c23-21(15-9-17-11-5-1-3-7-13(11)19-15)22(24)16-10-18-12-6-2-4-8-14(12)20-16/h1-10H' > | inchi -STDIO -inChi2Struct -OutputSDF | obabel -imol -osmi c1ccc2c(c1)ncc(n2)N(=N(=O)c1cnc2ccccc2n1)=O Structure #1 SDF also attached without going though Open Babel. - John
inchioutput.sdf
Description: chemical/mdl-sdfile
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