111727
 OpenBabel05082101102D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111727

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
183

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAACBSggAIACAAABACIACDSCAIAAAAAAAAIAABAAAABBAIAIQQCAAAEAAACIAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
allyl 2-(cyclohexoxy)acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-cyclohexyloxyacetic acid prop-2-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enyl 2-cyclohexyloxyacetate

>  <PUBCHEM_IUPAC_NAME>
prop-2-enyl 2-cyclohexyloxyacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enyl 2-cyclohexyloxyethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclohexoxy)acetic acid allyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2,10H,1,3-9H2

>  <PUBCHEM_IUPAC_INCHIKEY>
MBUYSYKXSMTIPP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
198.125594

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCOC(=O)COC1CCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCOC(=O)COC1CCCCC1

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.125594

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
