161949
 OpenBabel05082101102D

 43 43  0  0  0  0  0  0  0  0999 V2000
    5.3052   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -2.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -2.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -2.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    0.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -2.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700   -1.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  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 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161949

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methoxy-1-methyl-cyclododecane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methoxy-1-methylcyclododecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methoxy-1-methylcyclododecane

>  <PUBCHEM_IUPAC_NAME>
1-methoxy-1-methylcyclododecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methoxy-1-methyl-cyclododecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methoxy-1-methyl-cyclododecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O/c1-14(15-2)12-10-8-6-4-3-5-7-9-11-13-14/h3-13H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QACBYNLZEUNZSC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
212.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCCCCCCCCC1)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCCCCCCCCC1)OC

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.214016

>  <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

$$$$
