70616411
  -OEChem-05112423292D

 33 34  0     1  0  0  0  0  0999 V2000
    2.5826   -0.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    1.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4223   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -0.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984   -0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -3.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 33  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70616411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-1-(o-tolyl)cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-1-(2-methylphenyl)-1-cyclohexa-2,4-dienecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-1-(2-methylphenyl)cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-methyl-1-(2-methylphenyl)cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-1-(2-methylphenyl)cyclohexa-2,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-1-(o-tolyl)cyclohexa-2,4-diene-1-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
LKNTUZXCVHCKLD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
228.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(C=C1)(C2=CC=CC=C2C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(C=C1)(C2=CC=CC=C2C)C(=O)O

> <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  16  8
13  17  8
16  17  8
3  8  3
5  12  8
5  9  8
9  13  8

$$$$