80353
 OpenBabel05082101102D

 42 42  0  0  0  0  0  0  0  0999 V2000
    6.0981    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.7321    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
    2.5000    0.7321    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
    2.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.7320    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
    2.5000   -2.7320    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
    6.0981    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907   -0.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -2.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -3.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -2.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -1.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -2.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541    3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  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  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80353

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclododecyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid cyclododecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
cyclododecyl acetate

>  <PUBCHEM_IUPAC_NAME>
cyclododecyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclododecyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid cyclododecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26O2/c1-13(15)16-14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AWJATTSJDXARCL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
226.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCCCCCCCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CCCCCCCCCCC1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.19328

>  <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

$$$$
