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SMILES update for HB002858? #174

Closed schymane closed 3 years ago

schymane commented 3 years ago

Similar to #173 - for this record: https://massbank.eu/MassBank/RecordDisplay?id=HB002858

We would suggest to update the SMILES from N(CC(O)C)CC=(C)CC2=CC=C(C=C2)C(C)(C)C to e.g. N(CC(O)C)CC(=C)CC2=CC=C(C=C2)C(C)(C)C (same SMILES with two char exchanged) or CC(CNCC(=C)CC1=CC=C(C=C1)C(C)(C)C)O (PubChem canonical SMILES). https://pubchem.ncbi.nlm.nih.gov/compound/155908446#section=Canonical-SMILES

Again, all display in CDK Depict, but the current SMILES will cause some toolkits to fail. Thanks to Paul for the fixes!

N(CC(O)C)CC=(C)CC2=CC=C(C=C2)C(C)(C)C original SMILES
N(CC(O)C)CC(=C)CC2=CC=C(C=C2)C(C)(C)C fixed SMILES
CC(CNCC(=C)CC1=CC=C(C=C1)C(C)(C)C)O PubChem canSMILES

image

tsufz commented 3 years ago

Fixed in c61b6af08f0ea7d20ceb942c548c3d6111bd2a5f.