substance SID is being returned as compound CID

mcs07 / PubChemPy

Python wrapper for the PubChem PUG REST API.

http://pubchempy.readthedocs.io

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substance SID is being returned as compound CID #44

Closed atloo1 closed 3 years ago

atloo1 commented 4 years ago

get_compounds('CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)OC6C(C(C(C(O6)CO)O)O)O)CO)C)O)C)O)C','smiles') returns [Compound(15590165)].

The equivalent web lookup shows one result w/ a substance SID of 15590165. The true compound CID is 10562613.

BalooRM commented 4 years ago

CID (compound) 15590165 is the correct result for the indicated SMILES.

SID 15590165 (https://pubchem.ncbi.nlm.nih.gov/substance/15590165) and CID 10562613 (https://pubchem.ncbi.nlm.nih.gov/compound/10562613) are equivalent with canonical SMILES = C=C1C(OC(C1O)O)COC(=O)C2=CC=CC=C2.