69794696
  -OEChem-05132418332D

 30 30  0     1  0  0  0  0  0999 V2000
    2.0000    0.4400    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5000    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    0.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    0.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    1.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    2.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    2.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69794696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABjACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAKgoIDKAFRCAYAAkwAEIiBeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromo-2-phenyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromo-2-phenylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromo-2-phenylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2-bromo-2-phenylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-2-phenyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromo-2-phenyl-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15BrO2/c1-2-3-9-12(13,11(14)15)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
AZXINYFFHVZCPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
270.02554

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
271.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C1=CC=CC=C1)(C(=O)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C1=CC=CC=C1)(C(=O)O)Br

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.02554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
5  7  3
7  11  8
7  12  8

$$$$