69652733
  -OEChem-04262403252D

 35 36  0     0  0  0  0  0  0999 V2000
    4.5981   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69652733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAoGgAACAAADASgmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-acetyl-4-benzyloxy-phenyl)boronic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2-acetyl-4-phenylmethoxyphenyl)boronic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-acetyl-4-phenylmethoxyphenyl)boronic acid

> <PUBCHEM_IUPAC_NAME>
(2-acetyl-4-phenylmethoxyphenyl)boronic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-ethanoyl-4-phenylmethoxy-phenyl)boronic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-acetyl-4-benzoxy-phenyl)boronic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15BO4/c1-11(17)14-9-13(7-8-15(14)16(18)19)20-10-12-5-3-2-4-6-12/h2-9,18-19H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XITXXPLJKHLVFQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
270.1063391

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15BO4

> <PUBCHEM_MOLECULAR_WEIGHT>
270.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
B(C1=C(C=C(C=C1)OCC2=CC=CC=C2)C(=O)C)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
B(C1=C(C=C(C=C1)OCC2=CC=CC=C2)C(=O)C)(O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.1063391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
11  12  8
14  16  8
15  17  8
16  19  8
17  19  8
5  7  8
5  8  8
6  11  8
6  8  8
7  12  8

$$$$