57161581
  -OEChem-05072407492D

 40 40  0     1  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  3  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
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    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
    2.0000   -0.8100    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    0.6900    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
    3.7320    1.1900    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
    3.7320    2.1900    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
    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
    3.7320   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.1649    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
    1.6900   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3469    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
    6.0010    0.8800    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    2.5000    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
    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 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  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 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57161581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYeI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-ethylhexoxy)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-octan-3-yloxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-octan-3-yloxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-octan-3-yloxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-octan-3-yloxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-ethylhexoxy)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O3/c1-3-5-6-7-13(4-2)18-14-10-8-12(9-11-14)15(16)17/h8-11,13H,3-7H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IFQWYUHZKSFTFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
250.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
250.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(CC)OC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(CC)OC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
5  8  3

$$$$