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`Page 1 of 13
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`NIH
`
`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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`
`
` Cite this Record
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` Compound Summary for CID 61764
`
`Borester 33
`
`
`
`
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`STRUCTURE
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`VENDORS
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`PATENTS
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`PubChem CID:
`
`61764
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`Chemical Names:
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`Borester 33; Caswell No. 627; 14697-50-8; Hexyleneglycol boron anhydride;
`Hexyleneglycol biborate; 2,2'-Oxybis
`
`(4,4,6-trimethyl-1,3,2-dioxaborinane)
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`More...
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`Molecular Formula:
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`Molecular Weight:
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`C H B O
`12
`24 2
`5
`269.939 g/mol
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`InChI Key:
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`KUZYYSNLEIAJQJ-UHFFFAOYSA-N
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`PUBCHEM
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`
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`COMPOUND
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`
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`BORESTER 33
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`Modify Date: 2017-05-20; Create Date: 2005-08-08
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`https://pubchem.ncbi.nlm.nih.gov/compound/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 1
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 2 of 13
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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 Other Identifiers
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`3.3.1 CAS
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`3.3.2 EC Number
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`3.3.3 Wikipedia
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`3.4 Synonyms
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`3.4.1 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 Chemical Vendors
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`7 Patents
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`https://pubchem.ncbi.nlm.nih.gov/compound/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 2
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 3 of 13
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`7.1 Depositor-Supplied Patent Identifiers
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`8 Classification
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`8.1 Ontologies
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`8.1.1 WIPO IPC
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`9 Information Sources
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`https://pubchem.ncbi.nlm.nih.gov/compound/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 3
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 4 of 13
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`1 2D Structure
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` Search
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` Download
`
` Get Image
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` Magnify
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` from PubChem
`
`https://pubchem.ncbi.nlm.nih.gov/compound/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 4
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 5 of 13
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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/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 5
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 6 of 13
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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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`4,4,6-trimethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]-1,3,2-dioxaborinane
`
` from PubChem
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`3.1.2 InChI
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`InChI=1S/C12H24B2O5/c1-9-7-11(3,4)17-13(15-9)19-14-16-10(2)8-12(5,6)18-14/h9-10H,7-8H2,1-6H3
` from PubChem
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`3.1.3 InChI Key
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`KUZYYSNLEIAJQJ-UHFFFAOYSA-N
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`3.1.4 Canonical SMILES
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`B1(OC(CC(O1)(C)C)C)OB2OC(CC(O2)(C)C)C
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`3.2 Molecular Formula
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`C H B O
`12
`24 2
`5
`
`3.3 Other Identifiers
`
`3.3.1 CAS
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`14697-50-8
`
` from PubChem
`
` from PubChem
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` from PubChem
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` from ChemIDplus, European Chemicals Agency - ECHA
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`https://pubchem.ncbi.nlm.nih.gov/compound/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 6
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 7 of 13
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`3.3.2 EC Number
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`238-749-2
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`3.3.3 Wikipedia
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`Title
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`Description
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`3.4 Synonyms
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` from European Chemicals Agency - ECHA
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`2,2'-oxybis(4,4,6-trimethyl-1,3,2-dioxaborinane)
`
`chemical compound
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` from Wikipedia
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`3.4.1 Depositor-Supplied Synonyms
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`1. Borester 33
`2. Caswell No. 627
`3. 14697-50-8
`4. Hexyleneglycol boron anhydride
`5. hexyleneglycol biborate
`6. 2,2'-Oxybis(4,4,6-trimethyl-1,3,2-dioxaborinane)
`7. EINECS 238-749-2
`8. EPA Pesticide Chemical Code 012402
`9. BRN 1712941
`10. AI3-50502
`
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`11. 1,3,2-Dioxaborinane, 2,2'-oxybis(4,4,6-trimethyl-
`12. 1,3,2-Dioxaborinane, 2,2'-oxybis[4,4,6-trimethyl-
`13. 4,4,6-trimethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]-1,3,2-dioxaborinane
`14. AC1L1VVG
`15. 4-01-00-02569 (Beilstein Handbook Reference)
`16. SCHEMBL941058
`17. DTXSID2034207
`18. AN-17427
`19. HE056129
`20. HE312453
`
`
` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 7
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 8 of 13
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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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`269.939 g/mol
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`0
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`5
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`2
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`293
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`AAADceNwOAAAAAAAAAAAAAAAAAAAAAAAAAAk
`SAAAAAAAAAAAAAAIGgAAAAAADFSggAICAAAAA
`AAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAA
`AAFAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAA
`AAAAAAAA
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`46.2 A^2
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`270.181 g/mol
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`270.181 g/mol
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`true
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`0
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`19
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`0
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`2
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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/61764
`
`5/26/2017
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`MYLAN - Ex. 1030, p. 8
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 9 of 13
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`5 Related Records
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`5.1 Related Compounds
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`Same Connectivity
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`Same Parent, Connectivity
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`Mixtures, Components, and
`Neutralized Forms
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`4 records
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`4 records
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`1 record
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`Similar Compounds
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`19 records
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`5.2 Substances
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`5.2.1 Related Substances
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`All
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`Same
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`Mixture
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`25 records
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`20 records
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`5 records
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`5.2.2 Substances by Category
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`CLICK TO LOAD...
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` from PubChem
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` from PubChem
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/61764
`
`5/26/2017
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`MYLAN - Ex. 1030, p. 9
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 10 of 13
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`6 Chemical Vendors
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`CLICK TO LOAD...
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 10
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 11 of 13
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`7 Patents
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`7.1 Depositor-Supplied Patent Identifiers
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`CLICK TO LOAD...
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` from PubChem
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`https://pubchem.ncbi.nlm.nih.gov/compound/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 11
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 12 of 13
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`8 Classification
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`8.1 Ontologies
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`8.1.1 WIPO IPC
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`CLICK TO LOAD...
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` from WIPO
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`https://pubchem.ncbi.nlm.nih.gov/compound/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 12
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`
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`Borester 33 | C12H24B2O5 - PubChem
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`Page 13 of 13
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`9 Information Sources
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`1. ChemIDplus /source/ChemIDplus
`2,2'-Oxybis(4,4,6-trimethyl-1,3,2-dioxaborinane)
`https://chem.nlm.nih.gov/chemidplus/sid/0014697508 https://chem.nlm.nih.gov/chemidplus/sid/0014697508
`
`2. European Chemicals Agency - ECHA /source/European Chemicals Agency - ECHA
`2,2'-oxybis[4,4,6-trimethyl-1,3,2-dioxaborinane]
`https://echa.europa.eu/ https://echa.europa.eu/
`
`3. Wikipedia /source/Wikipedia
`2,2'-oxybis(4,4,6-trimethyl-1,3,2-dioxaborinane)
`https://www.wikidata.org/wiki/Q27261940 https://www.wikidata.org/wiki/Q27261940
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`4. PubChem
`Data deposited in or computed by PubChem
`https://pubchem.ncbi.nlm.nih.gov https://pubchem.ncbi.nlm.nih.gov
`
`5. 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/61764
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`5/26/2017
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`MYLAN - Ex. 1030, p. 13
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