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`Page 1 of 11
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`NIH
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`U.S. National Library of Medicine
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`National Center for Biotechnology Information
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`Search Compounds
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`
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` Compound Summary for CID 22497760
`
`SCHEMBL1158158
`
` Cite this Record
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`
`
`STRUCTURE
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`PATENTS
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`PubChem CID:
`
`22497760
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`Molecular Formula:
`
`Molecular Weight:
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`C H B O
`12
`24 2
`6
`285.938 g/mol
`
`InChI Key:
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`DBZSDUAIKAHHLZ-UHFFFAOYSA-N
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`PUBCHEM
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`
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`COMPOUND
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`
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`SCHEMBL1158158
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`Modify Date: 2017-05-20; Create Date: 2007-12-05
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`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
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`5/26/2017
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`FlatWing Ex. 1029, p. 1
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`
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`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 2 of 11
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` Contents
`1 2D Structure
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`2 3D Status
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`3 Names and Identifiers
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`3.1 Computed Descriptors
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`3.1.1 IUPAC Name
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`3.1.2 InChI
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`3.1.3 InChI Key
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`3.1.4 Canonical SMILES
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`3.2 Molecular Formula
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`3.3 Synonyms
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`3.3.1 Depositor-Supplied Synonyms
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`4 Chemical and Physical Properties
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`4.1 Computed Properties
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`5 Related Records
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`5.1 Related Compounds
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`5.2 Substances
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`5.2.1 Related Substances
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`5.2.2 Substances by Category
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`6 Patents
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`6.1 Depositor-Supplied Patent Identifiers
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`7 Classification
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`7.1 Ontologies
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`7.1.1 WIPO IPC
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`8 Information Sources
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`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 2
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`
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`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 3 of 11
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`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
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`5/26/2017
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`FlatWing Ex. 1029, p. 3
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`
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`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 4 of 11
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`1 2D Structure
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` Search
`
` Download
`
` Get Image
`
` Magnify
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` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
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`FlatWing Ex. 1029, p. 4
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`
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`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 5 of 11
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`2 3D Status
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`Conformer generation is disallowed since MMFF94s unsupported element
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 5
`
`
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`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 6 of 11
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`3 Names and Identifiers
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`3.1 Computed Descriptors
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`3.1.1 IUPAC Name
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`4-methyl-2-[4-(4-methyl-1,3,2-dioxaborinan-2-yl)butan-2-ylperoxy]-1,3,2-dioxaborinane
`
` from PubChem
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`3.1.2 InChI
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`InChI=1S/C12H24B2O6/c1-10-5-8-15-13(17-10)7-4-12(3)19-20-14-16-9-6-11(2)18-14/h10-12H,4-9H2,1-3H3
` from PubChem
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`3.1.3 InChI Key
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`DBZSDUAIKAHHLZ-UHFFFAOYSA-N
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`3.1.4 Canonical SMILES
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`B1(OCCC(O1)C)CCC(C)OOB2OCCC(O2)C
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`3.2 Molecular Formula
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`C H B O
`12
`24 2
`6
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`3.3 Synonyms
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`3.3.1 Depositor-Supplied Synonyms
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`SCHEMBL1158158
`
` from PubChem
`
` from PubChem
`
` from PubChem
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 6
`
`
`
`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 7 of 11
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`4 Chemical and Physical Properties
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`4.1 Computed Properties
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`Property Name
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`Molecular Weight
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`Hydrogen Bond Donor Count
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`Hydrogen Bond Acceptor Count
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`Rotatable Bond Count
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`Complexity
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`CACTVS Substructure Key Fingerprint
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`Topological Polar Surface Area
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`Monoisotopic Mass
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`Exact Mass
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`Compound Is Canonicalized
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`Formal Charge
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`Heavy Atom Count
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`Defined Atom Stereocenter Count
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`Undefined Atom Stereocenter Count
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`Defined Bond Stereocenter Count
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`Undefined Bond Stereocenter Count
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`Isotope Atom Count
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`Covalently-Bonded Unit Count
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`Property Value
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`285.938 g/mol
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`0
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`6
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`6
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`283
`
`AAADceNwOAAAAAAAAAAAAAAAAAAAAAAAAAAk
`SAAAAAAAAAAAAAAoGgAABAAACBSggAICAAAAA
`AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
`AAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
`AAAAAAA
`
`55.4 A^2
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`286.176 g/mol
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`286.176 g/mol
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`true
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`0
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`20
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`0
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`3
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`0
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`0
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`0
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`1
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 7
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`
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`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 8 of 11
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`5 Related Records
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`5.1 Related Compounds
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`Similar Compounds
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`12 records
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`5.2 Substances
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`5.2.1 Related Substances
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`Same
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`3 records
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`5.2.2 Substances by Category
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`CLICK TO LOAD...
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` from PubChem
`
` from PubChem
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 8
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`
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`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 9 of 11
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`6 Patents
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`6.1 Depositor-Supplied Patent Identifiers
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`CLICK TO LOAD...
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` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
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`FlatWing Ex. 1029, p. 9
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`
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`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 10 of 11
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`7 Classification
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`7.1 Ontologies
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`7.1.1 WIPO IPC
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`CLICK TO LOAD...
`
` from WIPO
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 10
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`
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`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 11 of 11
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`8 Information Sources
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`1. PubChem
`Data deposited in or computed by PubChem
`https://pubchem.ncbi.nlm.nih.gov https://pubchem.ncbi.nlm.nih.gov
`
`2. WIPO /source/WIPO
`International Patent Classification
`http://www.wipo.int/classifications/ipc/ http://www.wipo.int/classifications/ipc/
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`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 11
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`