71152162
  -OEChem-05112401432D

 36 36  0     1  0  0  0  0  0999 V2000
    6.3301    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 O   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
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  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 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyloctanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyloctanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyloctanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-phenyloctanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyloctanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylsuberic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O4/c15-13(16)10-6-2-5-9-12(14(17)18)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
UBLHKDAUFOEWRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
250.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
250.29

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.12050905

> <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>
10  13  8
10  14  8
13  15  8
14  16  8
15  18  8
16  18  8
7  5  3

$$$$