69355644
  -OEChem-04262407442D

 36 36  0     0  0  0  0  0  0999 V2000
    2.5000    5.6200    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1200    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    5.9641    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69355644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAECAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqheAwLAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17BrO.Mg/c1-2-6-14-11-15(9-10-16(14)17)18-12-13-7-4-3-5-8-13;/h3-5,7-11H,2,6,12H2,1H3;

> <PUBCHEM_IUPAC_INCHIKEY>
ZRDJWCRANLIVJK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
328.03132

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17BrMgO

> <PUBCHEM_MOLECULAR_WEIGHT>
329.51

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C=CC(=C1)OCC2=CC=CC=C2)Br.[Mg]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C=CC(=C1)OCC2=CC=CC=C2)Br.[Mg]

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.03132

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  7  8
5  9  8
7  8  8
8  11  8
9  12  8

$$$$