70700084
  -OEChem-05102416082D

 33 34  0     1  0  0  0  0  0999 V2000
    3.7320    2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6155    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    2.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    1.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  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 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70700084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkwAAIiAeIyPCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dimethyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-dimethyl-5-phenyl-1-cyclohexa-2,4-dienecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dimethyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O2/c1-11-8-9-13(10-15(11,2)14(16)17)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
YBJFMTLUDIDIRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
228.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(CC1(C)C(=O)O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(CC1(C)C(=O)O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
3  7  3

$$$$