7962
  -OEChem-04182410082D

 21 21  0     0  0  0  0  0  0999 V2000
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
42

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methylcyclohexane

> <PUBCHEM_IUPAC_CAS_NAME>
methylcyclohexane

> <PUBCHEM_IUPAC_NAME_MARKUP>
methylcyclohexane

> <PUBCHEM_IUPAC_NAME>
methylcyclohexane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methylcyclohexane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methylcyclohexane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UAEPNZWRGJTJPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
98.109550447

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14

> <PUBCHEM_MOLECULAR_WEIGHT>
98.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCC1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
98.109550447

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$