9815980
 OpenBabel05082101102D

 46 46  0  0  1  0  0  0  0  0999 V2000
    6.9641    2.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.9221    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907   -0.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -2.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -1.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -1.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -2.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -3.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -3.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    2.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -0.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    0.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -1.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -0.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -3.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -2.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9815980

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclododecylpropan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-cyclododecyl-1-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclododecylpropan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2-cyclododecylpropan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclododecylpropan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclododecylpropan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H30O/c1-14(13-16)15-11-9-7-5-3-2-4-6-8-10-12-15/h14-16H,2-13H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WKHTUDYDJUHYMK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.3

>  <PUBCHEM_EXACT_MASS>
226.229666

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H30O

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)C1CCCCCCCCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CO)C1CCCCCCCCCCC1

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.229666

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  13  3

$$$$
