9895
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9895

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
199

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAghQgAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAQMIiMCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,6-trimethylcyclohexene-1-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6,6-trimethyl-1-cyclohexenecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,6-trimethylcyclohexene-1-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
2,6,6-trimethylcyclohexene-1-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6,6-trimethylcyclohexene-1-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,6-trimethylcyclohexene-1-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MOQGCGNUWBPGTQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
