96325
 OpenBabel05082101102D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  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  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  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
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
96325

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
213

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAAAAAADBSgmAIwCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCCIAAkwAEIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexyl 2-phenylacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic acid cyclohexyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
cyclohexyl 2-phenylacetate

>  <PUBCHEM_IUPAC_NAME>
cyclohexyl 2-phenylacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexyl 2-phenylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid cyclohexyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2

>  <PUBCHEM_IUPAC_INCHIKEY>
MNEAZOGMEQUJER-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
218.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)OC(=O)CC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)OC(=O)CC2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.13068

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

$$$$
