54165804
  -OEChem-05142410002D

 32 32  0     0  0  0  0  0  0999 V2000
    4.5981   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  3  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  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 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54165804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hex-3-enoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hex-3-enoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hex-3-enoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-hex-3-enoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hex-3-enoxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hex-3-enoxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h3-4,6-9H,2,5,10H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
OROAHVPNMVBOPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
220.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
220.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCOC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CCCOC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.109944368

> <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>
1

> <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
6  9  1
7  10  8
7  11  8

$$$$