ChemDB / Babel: Molecule Format Converter
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Input Molecule Data Source File Input 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 Output 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 Neutralize Charges Output Only Input Text 24 molecule maximum Accord 0910031635 20 21 0 0 0 0 0 0 0 0 1 V2000 5.7658 6.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9418 6.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 6.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 5.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 6.2348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6440 6.1713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 7.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 6.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8595 7.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5586 7.5999 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 6.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4218 7.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 6.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8141 6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1604 7.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 7.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 7.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 7.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 6 1 0 0 0 0 11 16 1 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 14 10 2 0 0 0 0 15 10 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 3 1 0 0 0 0 19 13 2 0 0 0 0 20 19 1 0 0 0 0 20 18 2 0 0 0 0 17 11 2 0 0 0 0 M END > <ID> (CGX-0000468) CGX-0000468 $$$$ Output Molecule Data Output Text Note: Structure viewing only works if the output format is some kind of SMILES

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