ReactionProcessor: SMIRKS Based Product Library Generation

Reactant & SMIRKS

Reactant Format

Product Format

Reactants Sketch

[#1,#6:11][C:1](=[O:2])[#1,#6:12].[!$(C=O):13][N:3]([H:4])[H:5].[*:14][C:6](=[O:7])[O:8][H:9].[*:15][N+:10]#[C-:20]>>[*:14][C:6](=[O:7])[N:3]([!$(C=O):13])[C:1]([#1,#6:11])([#1,#6:12])[C+0:20](=[O:8])[N+0:10]([H:9])[*:15].[O:2]([H:4])[H:5] Ugi4Components
[O:1]=[C:2][O:3][H:7].[H:8][N:4][H:5]>>[O:1]=[C:2][N:4][H:8].[H:7][O:3][H:5] Amide_Formation 
[O:1]=[C:2][O:3][H:6].[H:8][O:7][C:4][H:5]>>[O:1]=[C:2][O:3][C:4][H:5].[H:6][O:7][H:8]  Ester_Formation 
[C:1]=[C:2].[C:3]=[C:4][C:5]=[C:6]>>[C:1]1[C:2][C:3][C:4]=[C:5][C:6]1   Diels-Alder    
[C:1]=[C:2][C:3](=[O:4])[C:5]([H:6])[H:7].[H:11][C:8][C:9]=[O:10]>>[C:1]1[C:2]([H:11])[C:3](=[O:4])[C:5]=[C:9][C:8]1.[H:6][O:10][H:7]   Robinson_Annulation 
[C;$(*([#1,#6])[#1,#6]):1]=[O:2].[H:3][C:4]([H:5])[C:6]=[O:7]>>[C:1]=[C:4][C:6]=[O:7].[H:3][O:2][H:5]    Aldol_Condensation  
([Br,Cl,F,I:1][C:2](=[O:3]).[O,N:4][H:5])>>[C:2](=[O:3])[O,N:4].[Br:1][H:5] Internal_Nucleophilic_Acylation 
([Br,Cl,F,I:1][C:2][H:5].[O,N:3][H:4])>>[O,N:3][C:2][H:5].[Br:1][H:4]   Internal_SN2_Cyclization    
[O:1]=[C:2][CX4;!H1:3][H:4].[O:5]=[C:6][H:7]>>[O:1]=[C:2][CX4;!H0:3][C:6]([O:5][H:4])[H:7]  Aldol_Addition
[O,N:1]=[C:2][CX4;!H1:3][H:4].[CX4;!H0:5][Cl,Br,I,+300:6]>>[O,N:1]=[C:2][CX4;!H0:3][CX4;!H0:5].[H:4][Cl,Br,I,+300:6]    Enolate_Substitution

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