10947
 OpenBabel05082101102D

 47 47  0  0  1  0  0  0  0  0999 V2000
    2.0000   -1.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -1.8786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5085   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -2.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -1.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -1.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -0.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992   -0.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278   -0.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694    0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054    0.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    1.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    1.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -1.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -1.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    2.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    1.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    3.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    3.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    2.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    3.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    1.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    2.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    1.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637    1.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    0.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -0.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -2.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -3.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -2.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10947

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
198

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylcyclopentadecanone

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-1-cyclopentadecanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylcyclopentadecan-1-one

>  <PUBCHEM_IUPAC_NAME>
3-methylcyclopentadecan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylcyclopentadecan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylcyclopentadecanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ALHUZKCOMYUFRB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.2

>  <PUBCHEM_EXACT_MASS>
238.229666

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H30O

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.41

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCCCCCCCCCC(=O)C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCCCCCCCCCC(=O)C1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.229666

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
2  17  3

$$$$
