70505335
  -OEChem-04262422562D

 40 40  0     1  0  0  0  0  0999 V2000
    5.4641   -1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  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
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  3  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70505335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
283

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABzQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAKgIIDKAFRCAYAAkwAEIiBeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-bromo-2-phenyl-dec-8-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-bromo-2-phenyl-8-decenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-bromo-2-phenyldec-8-enoic acid

> <PUBCHEM_IUPAC_NAME>
3-bromo-2-phenyldec-8-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-bromanyl-2-phenyl-dec-8-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-bromo-2-phenyl-dec-8-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21BrO2/c1-2-3-4-5-9-12-14(17)15(16(18)19)13-10-7-6-8-11-13/h2-3,6-8,10-11,14-15H,4-5,9,12H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
KLNNMTUXVXXTQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
324.07249

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.24

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.07249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
12  15  8
13  16  8
14  18  1
15  17  8
16  17  8
6  11  3
9  12  8
9  13  8

$$$$