Daniel Lowe
unread,Feb 5, 2012, 10:10:53 AM2/5/12Sign in to reply to author
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to indigo-bugs
IndigoObject reaction = indigo.createReaction();
reaction.addProduct(indigo.loadMolecule("COC(C1=C(C=CC(=C1)I)OCC(=O)OCC)=O"));
reaction.addReactant(indigo.loadMolecule("COC(C1=C(C=CC(=C1)I)O)=O"));
reaction.addReactant(indigo.loadMolecule("C(C)C(C(=O)O)Br"));
reaction.addReactant(indigo.loadMolecule("CC(C)=O"));
reaction.automap("discard");
produces:
[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[C:8]([I:10])[CH:7]=[CH:6][C:
5]=1[OH:11].C([CH:15](Br)[C:16]([OH:18])=[O:17])C.[CH3:20][C:21]
(=O)C>>[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[C:8]([I:10])[CH:7]=[CH:
6][C:5]=1[O:11][CH2:18][C:16]([O:15][CH2:20][CH3:21])=[O:17]
Mappings 15 and 18 appear to be back to front (15, a carbon, is an
oxygen in the product whilst 18, an oxygen, is a carbon in the product)