Hi Greg,
Thanks a lot for previous help! There is another question in RunReactants I
want to ask for some help.
when I input the pattern as
“[C:1][C:2](=[O:3])[N+0:4][C:5]=[C:6][C:7]([O-:8])=[O:9].[OH2:10].[OH2:11]>>[C:1][C:2]([O-:10])=[O:3].[O:7]=[C:8]=[O:9].[N+:4].[C:6][C:5]=[O:11]”
and give the reactants rs1 =
["[O-]C(=O)C1=CNC(=O)CC1","CC(=O)NC=C(CC([O-])=O)C([O-])=O","CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O"]
,rs2 = ['O'] , rs3 = ['O'],
when I check the output product, I find that the first reactants with a ring
structure divided into four sections instead of three parts containing a
NH4+,a CO2,and a long chain composed by the remained two fragments.In other
words , I think that the product should be like this:
what's the matter with this pattern? why this reaction predicted is wrong and
the other is correct?(output result attached below).
pattern:
1 [O-]C(=O)C1=CNC(=O)CC1.O.O>>CCC(=O)[O-].O=C=O.[NH4+].CCC=O
2 CC(=O)NC=C(CC([O-])=O)C([O-])=O.O.O>>CC(=O)[O-].O=C=O.[NH4+].O=CCCC(=O)[O-]
3
CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O.O.O>>CC(=O)[O-].O=C=O.[NH4+].O=CCC(CO)C(=O)[O-]
best wishes,
monica
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