69229773
  -OEChem-05092410392D

 32 33  0     0  0  0  0  0  0999 V2000
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69229773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJiKGMRqCeiCkwBEIuAeAwPAOoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2-hydroxy-5-methyl-phenyl)phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-(2-hydroxy-5-methylphenyl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(2-hydroxy-5-methylphenyl)phenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[4-(2-hydroxy-5-methylphenyl)phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(5-methyl-2-oxidanyl-phenyl)phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(2-hydroxy-5-methyl-phenyl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O3/c1-10-3-8-15(17)14(9-10)12-4-6-13(7-5-12)18-11(2)16/h3-9,17H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IKOIZMTZSFOHDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
242.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
242.27

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  14  8
11  12  8
13  15  8
14  15  8
4  6  8
4  8  8
5  10  8
5  9  8
6  7  8
7  11  8
8  12  8
9  13  8

$$$$