58309436
  -OEChem-05042415452D

 31 33  0     0  0  0  0  0  0999 V2000
    4.2690   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    1.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3623    0.0000 B   0  4  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    1.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 20  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  RAD  1  20   2
M  END
> <PUBCHEM_COMPOUND_CID>
58309436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJyMAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAIHgAACAAADAzBngQ8xvIIEgCgAzRnRACCgCAxIiAI2CA+7JgJJuLCkZOEcAlkwBHJ2AeQ0PMOoAADAAACQABAAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11BNO3/c18-13-7-6-11(9-14(13)20-16-19)12-5-1-3-10-4-2-8-17-15(10)12/h1-9,18-19H

> <PUBCHEM_IUPAC_INCHIKEY>
CJTFHJGPOKUOLX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
264.0831984

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11BNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
264.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B](O)OC1=C(C=CC(=C1)C2=CC=CC3=C2N=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B](O)OC1=C(C=CC(=C1)C2=CC=CC3=C2N=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.0831984

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
11  15  8
12  16  8
14  18  8
15  17  8
16  17  8
18  19  8
4  19  8
4  6  8
5  6  8
5  9  8
6  8  8
7  11  8
7  12  8
8  10  8
8  14  8
9  13  8

$$$$