69123240
  -OEChem-06201307392D

 28 28  0     0  0  0  0  0  0999 V2000
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69123240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJzKGMRqCeiClwBUIuAeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxy-4-methyl-phenyl) butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid (3-hydroxy-4-methylphenyl) ester

> <PUBCHEM_IUPAC_NAME>
(3-hydroxy-4-methylphenyl) butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methyl-3-oxidanyl-phenyl) butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid (3-hydroxy-4-methyl-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O3/c1-3-4-11(13)14-9-6-5-8(2)10(12)7-9/h5-7,12H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OAWHJZSSKVLHCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
194.094294

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
194.22706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OC1=CC(=C(C=C1)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OC1=CC(=C(C=C1)C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.094294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  13  8
6  11  8
6  12  8
7  10  8
7  13  8

$$$$