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Reactant (SMILES) Strings SMIRKS Reaction Strings Tutorial Reactants CCC(C)=O Butanone CN Methamine c1ccccc1C(=O)O Benzoic acid C1CCCC1[N+]#[C-] Isonitrile NC(Cc1ccccc1)C(=O)O Phenylalanine NC(CO)C(=O)O Serine SMIRKS [#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 Reactant Format SMI - SMILES, Absolute CAN - Canonical SMILES ISM - Isomeric SMILES SDF - MDL SD File MDL - MDL Mol File MOL2 - Tripos Sybyl mol2 file MOL2H - Sybyl mol2 with explicit hydrogens PDB - Protein Databank PDB file BIN - Old Style OEBinary MF - Molecular Formula (Hill order) XYZ - XMol XYZ format FASTA - FASTA protein sequence MOPAC - MOPAC file format(s) OEB - New Style OpenEye OEBinary Options Include Reactants Product Format SMI - SMILES, Absolute CAN - Canonical SMILES ISM - Isomeric SMILES SDF - MDL SD File MDL - MDL Mol File MOL2 - Tripos Sybyl mol2 file MOL2H - Sybyl mol2 with explicit hydrogens PDB - Protein Databank PDB file BIN - Old Style OEBinary MF - Molecular Formula (Hill order) XYZ - XMol XYZ format FASTA - FASTA protein sequence MOPAC - MOPAC file format(s) OEB - New Style OpenEye OEBinary   Unique Results Only Generated Products (SMILES) Formatted for DB Input

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