70699977
  -OEChem-05102406012D

 30 31  0     1  0  0  0  0  0999 V2000
    6.9641    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8840    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  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
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkwAAIiAeIyPCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O2/c1-14(13(15)16)9-5-8-12(10-14)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
RXRMXMJBXWDLPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
214.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.26

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
3  7  3

$$$$