70368
 OpenBabel05082101102D

 44 44  0  0  0  0  0  0  0  0999 V2000
    5.3052   -1.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -2.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -2.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700   -1.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -0.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -1.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -2.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -2.9612    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  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70368

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAICCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAgAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-dimethoxycyclododecane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,1-dimethoxycyclododecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,1-dimethoxycyclododecane

>  <PUBCHEM_IUPAC_NAME>
1,1-dimethoxycyclododecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-dimethoxycyclododecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1-dimethoxycyclododecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2/c1-15-14(16-2)12-10-8-6-4-3-5-7-9-11-13-14/h3-13H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XXNCXSHVDVCRKB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
228.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1(CCCCCCCCCCC1)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1(CCCCCCCCCCC1)OC

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.20893

>  <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

$$$$
