ChemDB / PatternCountScreen: Screens by Functional Groups
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Screening Input Molecule (SMILES) List CCCCO 1 OCCCCCN 2 CCCCC(=O)O 3 NC(O)C(=O)O 4 NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O 5 CC(=O)OCC(=O)OCC(=O)O 6 SMARTS Pattern String Counts O=C[OH] CarboxylicAcid [NH2] PrimaryAmine 0 O=C[NH] Amide 0 [CX4][OH] Alcohol 0 O=COC Ester 2 Molecule 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   Screened Molecules

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