44118236
  -OEChem-05201323132D

 36 37  0     0  0  0  0  0  0999 V2000
    5.0780    1.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8856    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    3.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    4.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    2.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097    2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    3.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    4.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    2.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44118236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceJwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAoGgAACAAADESgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAACIgJNiKAERCAcAAkwAEImAeAwCAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

> <PUBCHEM_IUPAC_NAME>
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8,15H,9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZEWWJJQAFTXUIS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
234.142725

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19BO3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.09916

> <PUBCHEM_OPENEYE_CAN_SMILES>
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CO

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.142725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8

$$$$