54509593
  -OEChem-04192414222D

 44 44  0     0  0  0  0  0  0999 V2000
    6.3301    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6900    0.0000 O   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
    3.7320   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3100    0.0000 C   0  0  0  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
    5.4641   -0.3100    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
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  3  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54509593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
278

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYeI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-dec-2-enoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-dec-2-enoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-dec-2-enoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-dec-2-enoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-dec-2-enoxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-dec-2-enoxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O3/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19/h8-13H,2-7,14H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
YIDYKSQUTYFULR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
276.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
276.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC=CCOC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC=CCOC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  12  1
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8

$$$$