67946635
  -OEChem-04272400402D

 47 46  0     1  0  0  0  0  0999 V2000
    5.7331    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    7.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    7.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    7.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    6.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    6.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    7.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    5.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    5.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    5.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    5.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    7.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    8.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    8.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    8.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    8.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    7.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  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 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  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
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67946635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
153

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyEAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-dimethylcyclohexane;3-methylhexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,1-dimethylcyclohexane;3-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1-dimethylcyclohexane;3-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
1,1-dimethylcyclohexane;3-methylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-dimethylcyclohexane;3-methylhexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1-dimethylcyclohexane;3-methylhexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16.C7H14O2/c1-8(2)6-4-3-5-7-8;1-3-4-6(2)5-7(8)9/h3-7H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
OWTQVJFRRLWGBT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
242.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C15H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
242.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)CC(=O)O.CC1(CCCCC1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)CC(=O)O.CC1(CCCCC1)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.224580195

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  3

$$$$