69113423
  -OEChem-05062414362D

 38 39  0     0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  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 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69113423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADQSAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJyKGMRqCeiClwBUIuAeA4OwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(cyclohexylmethyl)-3-hydroxy-phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-(cyclohexylmethyl)-3-hydroxyphenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(cyclohexylmethyl)-3-hydroxyphenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[4-(cyclohexylmethyl)-3-hydroxyphenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(cyclohexylmethyl)-3-oxidanyl-phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(cyclohexylmethyl)-3-hydroxy-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O3/c1-11(16)18-14-8-7-13(15(17)10-14)9-12-5-3-2-4-6-12/h7-8,10,12,17H,2-6,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WPJLFYDSUMXVER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
248.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC(=C(C=C1)CC2CCCCC2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC(=C(C=C1)CC2CCCCC2)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.14124450

> <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>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$