69794698
  -OEChem-05112416562D

 30 30  0     1  0  0  0  0  0999 V2000
    5.1350    1.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  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 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69794698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABzACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAKgIIDKAFRCAYAAkwAEIiBeIyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(1-bromobutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(1-bromobutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(1-bromobutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(1-bromobutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(1-bromanylbutyl)phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(1-bromobutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15BrO2/c1-2-5-11(13)10-7-4-3-6-9(10)8-12(14)15/h3-4,6-7,11H,2,5,8H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
NAIWGLHMGAODFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
270.02554

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
271.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C1=CC=CC=C1CC(=O)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C1=CC=CC=C1CC(=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>
4  1  3
11  14  8
13  14  8
6  8  8
6  9  8
8  11  8
9  13  8

$$$$