69325371
  -OEChem-05032420062D

 34 34  0     0  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  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 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69325371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJyKGMRqCeiClwBUIuAeA4OwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (3-hydroxy-2-pentylphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-hydroxy-2-pentylphenyl) acetate

> <PUBCHEM_IUPAC_NAME>
(3-hydroxy-2-pentylphenyl) acetate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O3/c1-3-4-5-7-11-12(15)8-6-9-13(11)16-10(2)14/h6,8-9,15H,3-5,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OBFIETRCMRSKOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
222.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
222.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=C(C=CC=C1OC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=C(C=CC=C1OC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.125594432

> <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  13  8
12  14  8
13  14  8
7  10  8
7  9  8
9  12  8

$$$$