Thanks Paolo and Hannes for pointing me to sulfoxide. I am enlightened!
I assume this is something that every chemist knows, but it's not mentioned in
the Daylight SMILES documentation (or the OpenSMILES documentation), so I had
no clue. I wonder how many more cases there are like that.
Any idea then on why the following two have inverted chiralities?
>>> Chem.CanonSmiles("CN[S@@](=O)C1=CC=CC=C1")
'CN[S@@](=O)c1ccccc1'
>>> Chem.CanonSmiles("C2.N23.[S@@]3(=O)C1=CC=CC=C1")
'CN[S@](=O)c1ccccc1'
Andrew
da...@dalkescientific.com
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