70371156
  -OEChem-05102422282D

 29 30  0     0  0  0  0  0  0999 V2000
    3.7320   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70371156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJiKGMRqCeiCkwBEIuAeAwPAOoAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-hydroxyphenyl)phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [2-(4-hydroxyphenyl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-hydroxyphenyl)phenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[2-(4-hydroxyphenyl)phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-hydroxyphenyl)phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [2-(4-hydroxyphenyl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3/c1-10(15)17-14-5-3-2-4-13(14)11-6-8-12(16)9-7-11/h2-9,16H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJIGVLJEVMQOLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
228.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
228.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=CC=C1C2=CC=C(C=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=CC=C1C2=CC=C(C=C2)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

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

$$$$