111547
 OpenBabel05082101102D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    1.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075   -1.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518   -2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885   -1.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148   -1.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319   -1.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111547

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgAAAAAADgCgmAIyAIAAAACIAihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCPwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4-dimethyltetralin-6-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8,8-dimethyl-6,7-dihydro-5<I>H</I>-naphthalene-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4-dimethyltetralin-6-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h5-6,8-9H,3-4,7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HJLINOOPKOQYJI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
188.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2=C1C=C(C=C2)C=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCC2=C1C=C(C=C2)C=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
4  10  8
4  7  8
7  11  8

$$$$
