DooABLe / data /examples /reactions.json
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[
{"id":"amide_acid_parent","name":"Amide coupling, acid parent","smarts":"[C:1](=[O:2])[O;H1:3].[N;H1,H2;!$(N-[C,S,P]=[O,S,N]):4]>>[C:1](=[O:2])[N:4]","cost":1.0},
{"id":"amide_amine_parent","name":"Amide coupling, amine parent","smarts":"[N;H1,H2;!$(N-[C,S,P]=[O,S,N]):4].[C:1](=[O:2])[O;H1:3]>>[C:1](=[O:2])[N:4]","cost":1.0},
{"id":"ester_acid_parent","name":"Ester coupling, acid parent","smarts":"[C:1](=[O:2])[O;H1:3].[O;H1;!$([O]-[C,S,P]=[O,S,N]):4]>>[C:1](=[O:2])[O:4]","cost":1.2},
{"id":"ester_alcohol_parent","name":"Ester coupling, alcohol parent","smarts":"[O;H1;!$([O]-[C,S,P]=[O,S,N]):4].[C:1](=[O:2])[O;H1:3]>>[C:1](=[O:2])[O:4]","cost":1.2}
]