71083608
  -OEChem-04262411492D

 34 34  0     1  0  0  0  0  0999 V2000
    5.4641    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71083608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-3-methylhex-4-enyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-3-methylhex-4-enyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-3-methylhex-4-enyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(E)-3-methylhex-4-enyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-3-methylhex-4-enyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-3-methylhex-4-enyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O2/c1-3-4-11(2)5-6-12-7-9-13(10-8-12)14(15)16/h3-4,7-11H,5-6H2,1-2H3,(H,15,16)/b4-3+

> <PUBCHEM_IUPAC_INCHIKEY>
IPIWJOHCVXQHEA-ONEGZZNKSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
218.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
218.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC(C)CCC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C(C)CCC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
12  14  8
13  14  8
4  7  3
6  10  8
6  9  8
9  12  8

$$$$