67127323
  -OEChem-04242408042D

 29 30  0     0  0  0  0  0  0999 V2000
    4.5981    3.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 B   0  4  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  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
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  RAD  1  19   2
M  END
> <PUBCHEM_COMPOUND_CID>
67127323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJzMYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAIHwAQAAAACAyBkAgwxoBAAACAACRCQACCAAAgIgAIiAAGbIgIJiKAkZOAMABk0BEIyAewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10BF2N2O2/c14-9-5-7(16)1-3-11(9)18-13-19-12-4-2-8(17)6-10(12)15/h1-6H,16-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
KNDYUIPOCCBLIS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
263.0803391

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10BF2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
263.03

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B](OC1=C(C=C(C=C1)N)F)OC2=C(C=C(C=C2)N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B](OC1=C(C=C(C=C1)N)F)OC2=C(C=C(C=C2)N)F

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.0803391

> <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

$$$$