69334704
  -OEChem-05082406392D

 32 33  0     0  0  0  0  0  0999 V2000
    4.5981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    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 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  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  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 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69334704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJiKGMRqCeiCkwBEIuAeAwPAOoAAAAAAIAABAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O3/c1-2-15(17)18-14-6-4-3-5-13(14)11-7-9-12(16)10-8-11/h3-10,16H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GRLBIHCTFNZKPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
242.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
242.27

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

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

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

$$$$