57462255
  -OEChem-04252404442D

 25 28  0     0  0  0  0  0  0999 V2000
    4.6783   -0.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675   -0.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    1.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5537    2.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.0403    0.0000 B   0  4  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -1.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 20  1  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>
57462255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYJzwAAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB/gAQHAAAAAAACAjBFwQt8L4IEACgARZnZACAgC0REqABUCA4dBCASIBASEAUBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6BN8/c1-7-9(14-3-12-1)18(5-16-7)11-19-6-17-8-2-13-4-15-10(8)19/h1-6H

> <PUBCHEM_IUPAC_INCHIKEY>
XEHUZVZQHVDXPY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
249.0808474

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6BN8

> <PUBCHEM_MOLECULAR_WEIGHT>
249.02

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B](N1C=NC2=CN=CN=C21)N3C=NC4=CN=CN=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B](N1C=NC2=CN=CN=C21)N3C=NC4=CN=CN=C43

> <PUBCHEM_CACTVS_TPSA>
87.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.0808474

> <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>
1  13  8
1  9  8
10  12  8
11  15  8
12  16  8
2  10  8
2  14  8
3  11  8
3  13  8
4  12  8
4  14  8
5  17  8
5  9  8
6  10  8
6  18  8
7  15  8
7  17  8
8  16  8
8  18  8
9  11  8

$$$$