71152510
  -OEChem-04182421452D

 39 39  0     1  0  0  0  0  0999 V2000
    7.1962    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-phenylnonanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-phenylnonanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-phenylnonanedioic acid

> <PUBCHEM_IUPAC_NAME>
4-phenylnonanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-phenylnonanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-phenylazelaic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O4/c16-14(17)9-5-4-8-13(10-11-15(18)19)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,17)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
XKMZKOOIQQSODA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
264.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
13  16  8
14  17  8
16  18  8
17  18  8
5  6  3
9  13  8
9  14  8

$$$$