71152209
  -OEChem-05102413462D

 39 39  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
    5.4641   -1.3100    0.0000 C   0  0  3  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
    3.7320    0.6900    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
    3.7320    1.6900    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   -0.8100    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   -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
    3.7320   -2.3100    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
    5.4641   -4.3100    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
    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
    5.4641   -0.6900    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
    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
    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
    4.0420   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.8469    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 38  1  0  0  0  0
  2 12  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 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  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 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(o-tolyl)octanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methylphenyl)octanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylphenyl)octanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-methylphenyl)octanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylphenyl)octanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(o-tolyl)suberic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O4/c1-11-7-5-6-8-12(11)13(15(18)19)9-3-2-4-10-14(16)17/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
HMZMFSGLNJQQOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
264.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(CCCCCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(CCCCCC(=O)O)C(=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>
11  15  8
14  17  8
15  18  8
17  18  8
6  5  3
9  11  8
9  14  8

$$$$