17231
  -OEChem-04232402572D

 40 40  0     0  0  0  0  0  0999 V2000
    5.4641    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 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>
17231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYeI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-octoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-octoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-octoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-octoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-octoxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-octoxybenzoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
IALWCYFULVHLEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
250.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
250.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC1=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>
0

> <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

$$$$