136330
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.4603   -1.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -1.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -0.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -0.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -0.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    0.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512    1.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    1.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443    1.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    2.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -1.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
136330

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIABIAAQAAAAAAgAAIgYMAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,6-trimethylcyclohepta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6,6-trimethyl-1-cyclohepta-2,4-dienone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,6-trimethylcyclohepta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_NAME>
2,6,6-trimethylcyclohepta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6,6-trimethylcyclohepta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,6-trimethylcyclohepta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QNGQIURXCUHNAT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <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

$$$$
