57202764
  -OEChem-05072407412D

 31 32  0     0  0  0  0  0  0999 V2000
    6.8671   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 B   0  4  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  RAD  1  19   2
M  END
> <PUBCHEM_COMPOUND_CID>
57202764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJzOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAIHgAUCAAACAyBkAAwxoBQAACAACRCQACCAAAgIgAoiAAGbIgIJiKAkZOAMABk0BEIyAewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12BN2O4/c16-14-9-1-5-11(6-2-9)18-13-19-12-7-3-10(15-17)4-8-12/h1-8,14-17H

> <PUBCHEM_IUPAC_INCHIKEY>
SKHLVUORGXABBK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
259.0890120

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12BN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
259.05

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B](OC1=CC=C(C=C1)NO)OC2=CC=C(C=C2)NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B](OC1=CC=C(C=C1)NO)OC2=CC=C(C=C2)NO

> <PUBCHEM_CACTVS_TPSA>
83

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.0890120

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  16  8
10  18  8
11  15  8
12  16  8
13  17  8
14  18  8
7  11  8
7  13  8
8  12  8
8  14  8
9  15  8
9  17  8

$$$$