68387714
  -OEChem-04242419052D

 19 19  0     0  0  0  0  0  0999 V2000
    2.5369    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 B   0  4  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  RAD  1  10   2
M  END
> <PUBCHEM_COMPOUND_CID>
68387714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAgHgAQCAAACAyBkAAyxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9BNO/c1-8-6-4-5(9)2-3-7(6)10/h2-4,10H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OSGQJQHLUCNBCM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
134.0777191

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9BNO

> <PUBCHEM_MOLECULAR_WEIGHT>
133.97

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B](C)C1=C(C=CC(=C1)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B](C)C1=C(C=CC(=C1)N)O

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.0777191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3  5  8
3  6  8
4  5  8
4  7  8
6  8  8
7  8  8

$$$$