69464519
  -OEChem-04252416382D

 33 33  0     0  0  0  0  0  0999 V2000
    2.0000   -4.6550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69464519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABTACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAKgIIDKAERCAYAAkgAAIiBeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[4-(bromomethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-(bromomethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[4-(bromomethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-[4-(bromomethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[4-(bromomethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-(bromomethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17BrO2/c14-10-12-8-6-11(7-9-12)4-2-1-3-5-13(15)16/h6-9H,1-5,10H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
QFPGPGVSBLMIRC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
284.04119

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
285.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCCCCC(=O)O)CBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCCCCC(=O)O)CBr

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.04119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

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

$$$$