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HB002897 and HB002898 - SMILES update? #173

Closed schymane closed 3 years ago

schymane commented 3 years ago

Based on a long and detailed conversation with PubChem (major kudos to Paul; also Ben and Evan), we would like to suggest an update to the SMILES of

https://massbank.eu/MassBank/RecordDisplay?id=HB002897&dsn=HBM4EU and https://massbank.eu/MassBank/RecordDisplay?id=HB002898&dsn=HBM4EU

from C(CC=)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] to CCC=NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] (basically, please remove the first set of brackets).

Both structures depict fine in CDK, but the former structure will cause some toolkits to fail due to the trailing =) as the double bond does not connect to anything.

Here's the link to the CID: https://pubchem.ncbi.nlm.nih.gov/compound/155908447#section=Canonical-SMILES

...and CDK Depict text entry and corresponding image: 

CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]>>CCC=NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] CID38479 (Pendimethalin) to CID155908447 (Pendimethalin-desethyl)

CCC=NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] CID155908447 PubChem canSMILES
C(CC=)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] CID155908447 MBEU_SMILES

image

tsufz commented 3 years ago

Fixed in 62e7e4ae476e7b095d115beb8156e0cbf22e791c