Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SML    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
2 InChIKey InChI 1.03 JCDWETOKTFWTHA-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 methyl phenyl sulfone
4 SMILES CACTVS 3.341 C[S](=O)(=O)c1ccccc1
5 SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccccc1
6 Canonical SMILES CACTVS 3.341 C[S](=O)(=O)c1ccccc1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccccc1