2734310
  -OEChem-05171211422D

 21 21  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2734310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGgAACAAADASAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-acetylphenyl)boronic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3-acetylphenyl)boronic acid

> <PUBCHEM_IUPAC_NAME>
(3-acetylphenyl)boronic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-ethanoylphenyl)boronic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-acetylphenyl)boronic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SJGGDZCTGBKBCK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
164.064475

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9BO3

> <PUBCHEM_MOLECULAR_WEIGHT>
163.96626

> <PUBCHEM_OPENEYE_CAN_SMILES>
B(C1=CC(=CC=C1)C(=O)C)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
B(C1=CC(=CC=C1)C(=O)C)(O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.064475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  6  8
5  8  8
7  9  8
8  9  8

$$$$