136330
  DSViewer          3D                             0

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.0027   -2.3043   -0.1105 O   0  0  0  0  0  0  0  0  0  1
    5.3719    0.4791    0.0998 C   0  0  0  0  0  0  0  0  0  2
    4.7140   -0.8396    0.5355 C   0  0  0  0  0  0  0  0  0  3
    6.8140    0.4862    0.6365 C   0  0  0  0  0  0  0  0  0  4
    5.4428    0.5447   -1.4477 C   0  0  0  0  0  0  0  0  0  5
    4.6976    1.6921    0.6482 C   0  0  0  0  0  0  0  0  0  6
    3.3068   -1.1168    0.0537 C   0  0  0  0  0  0  0  0  0  7
    2.2471   -0.1167   -0.2263 C   0  0  0  0  0  0  0  0  0  8
    3.4016    1.9906    0.5893 C   0  0  0  0  0  0  0  0  0  9
    2.3043    1.1971    0.0165 C   0  0  0  0  0  0  0  0  0 10
    0.9603   -0.6390   -0.7925 C   0  0  0  0  0  0  0  0  0 11
    5.3463   -1.6523    0.1779 H   0  0  0  0  0  0  0  0  0 12
    4.6924   -0.8479    1.6252 H   0  0  0  0  0  0  0  0  0 13
    5.9099    1.4815   -1.7512 H   0  0  0  0  0  0  0  0  0 14
    4.4354    0.4912   -1.8607 H   0  0  0  0  0  0  0  0  0 15
    6.0328   -0.2925   -1.8207 H   0  0  0  0  0  0  0  0  0 16
    7.3072    1.4125    0.3421 H   0  0  0  0  0  0  0  0  0 17
    7.3599   -0.3624    0.2241 H   0  0  0  0  0  0  0  0  0 18
    6.7978    0.4135    1.7240 H   0  0  0  0  0  0  0  0  0 19
    5.3381    2.4149    1.1536 H   0  0  0  0  0  0  0  0  0 20
    3.1164    2.9492    1.0226 H   0  0  0  0  0  0  0  0  0 21
    1.4095    1.7603   -0.2483 H   0  0  0  0  0  0  0  0  0 22
    0.2701    0.1894   -0.9518 H   0  0  0  0  0  0  0  0  0 23
    0.5182   -1.3506   -0.0951 H   0  0  0  0  0  0  0  0  0 24
    1.1561   -1.1359   -1.7427 H   0  0  0  0  0  0  0  0  0 25
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  9  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  8 10  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  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>
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>
150.104

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
150.218

> <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>
150.104

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
