62017
 OpenBabel05082101102D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.5000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  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
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62017

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
214

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABAAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAQCAAAEAAAAAAGIyICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-acetylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (1-acetylcyclohexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1-acetylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(1-acetylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-ethanoylcyclohexyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1-acetylcyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GIFAYASOTQVRTG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
184.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCCCC1)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(CCCCC1)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
