67279121
  -OEChem-04262402592D

 23 24  0     0  0  0  0  0  0999 V2000
    6.9338    1.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -1.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.6660    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707    1.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67279121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJyOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAoHgAQCAAADAyBmAAwwILAAgCIAiVSUACCAAAhIgAIiAAAbMgIJiLAkZGEcAhm1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-hydroxy-2-oxo-1H-quinolin-6-yl)boronic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4-hydroxy-2-oxo-1H-quinolin-6-yl)boronic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-hydroxy-2-oxo-1<I>H</I>-quinolin-6-yl)boronic acid

> <PUBCHEM_IUPAC_NAME>
(4-hydroxy-2-oxo-1H-quinolin-6-yl)boronic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-oxidanyl-2-oxidanylidene-1H-quinolin-6-yl)boronic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-hydroxy-2-keto-1H-quinolin-6-yl)boronic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8BNO4/c12-8-4-9(13)11-7-2-1-5(10(14)15)3-6(7)8/h1-4,14-15H,(H2,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
BNVSKCVUTKDNGJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
205.0546379

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8BNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
204.98

> <PUBCHEM_OPENEYE_CAN_SMILES>
B(C1=CC2=C(C=C1)NC(=O)C=C2O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
B(C1=CC2=C(C=C1)NC(=O)C=C2O)(O)O

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.0546379

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  8
11  12  8
13  14  8
5  14  8
5  7  8
6  7  8
6  8  8
6  9  8
7  11  8
8  10  8
9  13  8

$$$$