68742564
  -OEChem-05082404552D

 32 33  0     0  0  0  0  0  0999 V2000
    3.7320   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    0.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68742564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJyKGMRqCeiClwBUIuAeA4OwOgAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-cyclopentyl-3-hydroxy-phenyl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2-cyclopentyl-3-hydroxyphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-cyclopentyl-3-hydroxyphenyl) acetate

> <PUBCHEM_IUPAC_NAME>
(2-cyclopentyl-3-hydroxyphenyl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-cyclopentyl-3-oxidanyl-phenyl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (2-cyclopentyl-3-hydroxy-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O3/c1-9(14)16-12-8-4-7-11(15)13(12)10-5-2-3-6-10/h4,7-8,10,15H,2-3,5-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PIQMOYIIJOTZHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
220.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
220.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=CC(=C1C2CCCC2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=CC(=C1C2CCCC2)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  13  8
12  14  8
13  14  8
9  10  8
9  11  8

$$$$