6988
  DSViewer          3D                             0

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2023    0.6884    0.0013 O   0  0  0  0  0  0  0  0  0  1
    3.7466   -1.9168    0.0624 C   0  0  3  0  0  0  0  0  0  2
    4.8021   -1.1975   -0.7617 C   0  0  0  0  0  0  0  0  0  3
    2.3641   -1.3270   -0.2672 C   0  0  0  0  0  0  0  0  0  4
    4.9284    0.2648   -0.2698 C   0  0  0  0  0  0  0  0  0  5
    3.5963    0.9714   -0.0722 C   0  0  0  0  0  0  0  0  0  6
    2.3169    0.1611   -0.0837 C   0  0  0  0  0  0  0  0  0  7
    3.7289   -3.4145   -0.2909 C   0  0  0  0  0  0  0  0  0  8
    3.6343    2.3077    0.1140 C   0  0  0  0  0  0  0  0  0  9
    4.9690    3.0072    0.1098 C   0  0  0  0  0  0  0  0  0 10
    2.4039    3.1545    0.3309 C   0  0  0  0  0  0  0  0  0 11
    3.9800   -1.7928    1.1298 H   0  0  0  0  0  0  0  0  0 12
    5.7605   -1.7039   -0.6471 H   0  0  0  0  0  0  0  0  0 13
    4.5104   -1.2041   -1.8119 H   0  0  0  0  0  0  0  0  0 14
    2.1232   -1.5592   -1.3045 H   0  0  0  0  0  0  0  0  0 15
    1.6236   -1.7838    0.3894 H   0  0  0  0  0  0  0  0  0 16
    5.4580    0.2606    0.6829 H   0  0  0  0  0  0  0  0  0 17
    5.5067    0.8243   -1.0051 H   0  0  0  0  0  0  0  0  0 18
    2.9692   -3.9200    0.3052 H   0  0  0  0  0  0  0  0  0 19
    4.7054   -3.8500   -0.0790 H   0  0  0  0  0  0  0  0  0 20
    3.4994   -3.5359   -1.3496 H   0  0  0  0  0  0  0  0  0 21
    4.8208    4.0747    0.2723 H   0  0  0  0  0  0  0  0  0 22
    5.4586    2.8511   -0.8515 H   0  0  0  0  0  0  0  0  0 23
    5.5944    2.6024    0.9055 H   0  0  0  0  0  0  0  0  0 24
    2.6970    4.1970    0.4553 H   0  0  0  0  0  0  0  0  0 25
    1.8817    2.8152    1.2255 H   0  0  0  0  0  0  0  0  0 26
    1.7432    3.0639   -0.5313 H   0  0  0  0  0  0  0  0  0 27
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  7  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
197

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAQMIiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropylidene-5-methyl-cyclohexanone

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-propan-2-ylidene-1-cyclohexanone

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-propan-2-ylidenecyclohexan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-propan-2-ylidene-cyclohexan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropylidene-5-methyl-cyclohexanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NZGWDASTMWDZIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(=C(C)C)C(=O)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(=C(C)C)C(=O)C1

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  8  3

$$$$
