100936
 OpenBabel05082101102D

 39 39  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
    6.9641    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
    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
    5.5611    2.5420    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 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100936

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAMACAAABAAIAAAAiAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclododecyl formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid cyclododecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
cyclododecyl formate

>  <PUBCHEM_IUPAC_NAME>
cyclododecyl formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclododecyl methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid cyclododecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O2/c14-12-15-13-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2

>  <PUBCHEM_IUPAC_INCHIKEY>
WGFQFIYJBLNXIF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
212.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCCC(CCCCC1)OC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCCC(CCCCC1)OC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
