How I can genenerate InChiKey including absolute stereo?

 

My smiles is  COC[C@@H]1CCCN1C(=O)C2=C3C=CNC3=C(C=C2)C4=CC5=C(S4)C=CC=C5

Code:

Molecule m = new MolHandler("COC[C@@H]1CCCN1C(=O)C2=C3C=CNC3=C(C=C2)C4=CC5=C(S4)C=CC=C5").getMolecule();

m.dearomatize();

string s =
m.toFormat("inchi:key");

Console.WriteLine(s);

output: FWFJEYZFCKGMSC-UHFFFAOYSA-N

I got the different result from IUPAC tool,  FWFJEYZFCKGMSC-INIZCTEOSA-N.     If I
excluded stereo in IUPAC tool,  I can get
the same key  as the above output.
So  the default setting of toFormat("inchi:key") doesn't
include absolute stereo,  although it is
the default setting according your document here, http://www.chemaxon.com/marvin/help/formats/inchi-doc.html

Thanks

 

Hi,

I've checked this smiles, and got the two different results You mentioned. I've also checked it with our molconvert.bat script, and it gives the same result as the original IUPAC tool - which is the expected result, because we just call the original softvare via JNI.

We will check why this difference occurs.

 

Best Regads,

Peter