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SCHEMBL1158158 | C12H24B2O6 - PubChem
`
`Page 1 of 11
`
`NIH
`
`U.S. National Library of Medicine
`
`National Center for Biotechnology Information
`
`Search Compounds
`
`
`
` Compound Summary for CID 22497760
`
`SCHEMBL1158158
`
` Cite this Record
`
`
`
`STRUCTURE
`
`PATENTS
`
`PubChem CID:
`
`22497760
`
`Molecular Formula:
`
`Molecular Weight:
`
`C H B O
`12
`24 2
`6
`285.938 g/mol
`
`InChI Key:
`
`DBZSDUAIKAHHLZ-UHFFFAOYSA-N
`
`PUBCHEM
`
`
`
`COMPOUND
`
`
`
`SCHEMBL1158158
`
`Modify Date: 2017-05-20; Create Date: 2007-12-05
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 1
`
`

`

`SCHEMBL1158158 | C12H24B2O6 - PubChem
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`Page 2 of 11
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` Contents
`1 2D Structure
`
`2 3D Status
`
`3 Names and Identifiers
`
`3.1 Computed Descriptors
`
`3.1.1 IUPAC Name
`
`3.1.2 InChI
`
`3.1.3 InChI Key
`
`3.1.4 Canonical SMILES
`
`3.2 Molecular Formula
`
`3.3 Synonyms
`
`3.3.1 Depositor-Supplied Synonyms
`
`4 Chemical and Physical Properties
`
`4.1 Computed Properties
`
`5 Related Records
`
`5.1 Related Compounds
`
`5.2 Substances
`
`5.2.1 Related Substances
`
`5.2.2 Substances by Category
`
`6 Patents
`
`6.1 Depositor-Supplied Patent Identifiers
`
`7 Classification
`
`7.1 Ontologies
`
`7.1.1 WIPO IPC
`
`8 Information Sources
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 2
`
`

`

`SCHEMBL1158158 | C12H24B2O6 - PubChem
`
`Page 3 of 11
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 3
`
`

`

`SCHEMBL1158158 | C12H24B2O6 - PubChem
`
`Page 4 of 11
`
`1 2D Structure
`
` Search
`
` Download
`
` Get Image
`
` Magnify
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 4
`
`

`

`SCHEMBL1158158 | C12H24B2O6 - PubChem
`
`Page 5 of 11
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`2 3D Status
`
`Conformer generation is disallowed since MMFF94s unsupported element
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 5
`
`

`

`SCHEMBL1158158 | C12H24B2O6 - PubChem
`
`Page 6 of 11
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`3 Names and Identifiers
`
`3.1 Computed Descriptors
`
`3.1.1 IUPAC Name
`
`4-methyl-2-[4-(4-methyl-1,3,2-dioxaborinan-2-yl)butan-2-ylperoxy]-1,3,2-dioxaborinane
`
` from PubChem
`
`3.1.2 InChI
`
`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
`
`3.1.3 InChI Key
`
`DBZSDUAIKAHHLZ-UHFFFAOYSA-N
`
`3.1.4 Canonical SMILES
`
`B1(OCCC(O1)C)CCC(C)OOB2OCCC(O2)C
`
`3.2 Molecular Formula
`
`C H B O
`12
`24 2
`6
`
`3.3 Synonyms
`
`3.3.1 Depositor-Supplied Synonyms
`
`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
`
`Page 7 of 11
`
`4 Chemical and Physical Properties
`
`4.1 Computed Properties
`
`Property Name
`
`Molecular Weight
`
`Hydrogen Bond Donor Count
`
`Hydrogen Bond Acceptor Count
`
`Rotatable Bond Count
`
`Complexity
`
`CACTVS Substructure Key Fingerprint
`
`Topological Polar Surface Area
`
`Monoisotopic Mass
`
`Exact Mass
`
`Compound Is Canonicalized
`
`Formal Charge
`
`Heavy Atom Count
`
`Defined Atom Stereocenter Count
`
`Undefined Atom Stereocenter Count
`
`Defined Bond Stereocenter Count
`
`Undefined Bond Stereocenter Count
`
`Isotope Atom Count
`
`Covalently-Bonded Unit Count
`
`Property Value
`
`285.938 g/mol
`
`0
`
`6
`
`6
`
`283
`
`AAADceNwOAAAAAAAAAAAAAAAAAAAAAAAAAAk
`SAAAAAAAAAAAAAAoGgAABAAACBSggAICAAAAA
`AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
`AAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
`AAAAAAA
`
`55.4 A^2
`
`286.176 g/mol
`
`286.176 g/mol
`
`true
`
`0
`
`20
`
`0
`
`3
`
`0
`
`0
`
`0
`
`1
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 7
`
`

`

`SCHEMBL1158158 | C12H24B2O6 - PubChem
`
`Page 8 of 11
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`5 Related Records
`
`5.1 Related Compounds
`
`Similar Compounds
`
`12 records
`
`5.2 Substances
`
`5.2.1 Related Substances
`
`Same
`
`3 records
`
`5.2.2 Substances by Category
`
`CLICK TO LOAD...
`
` from PubChem
`
` from PubChem
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 8
`
`

`

`SCHEMBL1158158 | C12H24B2O6 - PubChem
`
`Page 9 of 11
`
`6 Patents
`
`6.1 Depositor-Supplied Patent Identifiers
`
`CLICK TO LOAD...
`
` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 9
`
`

`

`SCHEMBL1158158 | C12H24B2O6 - PubChem
`
`Page 10 of 11
`
`7 Classification
`
`7.1 Ontologies
`
`7.1.1 WIPO IPC
`
`CLICK TO LOAD...
`
` from WIPO
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 10
`
`

`

`SCHEMBL1158158 | C12H24B2O6 - PubChem
`
`Page 11 of 11
`
`8 Information Sources
`
`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/
`
`https://pubchem.ncbi.nlm.nih.gov/compound/22497760
`
`5/26/2017
`
`FlatWing Ex. 1029, p. 11
`
`

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