29025
  DSViewer          3D                             0

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.6201    1.8643    1.2749 O   0  0  0  0  0  0  0  0  0  1
    5.6887    0.3100    0.3204 C   0  0  0  0  0  0  0  0  0  2
    4.9680   -0.5300   -0.7715 C   0  0  3  0  0  0  0  0  0  3
    4.6320    1.4047    0.0414 C   0  0  3  0  0  0  0  0  0  4
    4.6050    0.8411   -1.4004 C   0  0  0  0  0  0  0  0  0  5
    3.6448   -1.1339   -0.2840 C   0  0  0  0  0  0  0  0  0  6
    5.7049   -0.2812    1.7640 C   0  0  0  0  0  0  0  0  0  7
    7.1011    0.7469   -0.1298 C   0  0  0  0  0  0  0  0  0  8
    3.2933    1.0404    0.6465 C   0  0  0  0  0  0  0  0  0  9
    2.8063   -0.3415    0.4018 C   0  0  0  0  0  0  0  0  0 10
    3.2791   -2.5546   -0.6040 C   0  0  0  0  0  0  0  0  0 11
    5.6180   -1.1687   -1.3850 H   0  0  0  0  0  0  0  0  0 12
    4.9771    2.4426    0.1438 H   0  0  0  0  0  0  0  0  0 13
    5.3618    1.2536   -2.0676 H   0  0  0  0  0  0  0  0  0 14
    3.6309    0.8776   -1.8882 H   0  0  0  0  0  0  0  0  0 15
    6.2365    0.3986    2.4297 H   0  0  0  0  0  0  0  0  0 16
    7.5706    1.3314    0.6614 H   0  0  0  0  0  0  0  0  0 17
    7.0240    1.3535   -1.0321 H   0  0  0  0  0  0  0  0  0 18
    7.7063   -0.1358   -0.3366 H   0  0  0  0  0  0  0  0  0 19
    6.2081   -1.2481    1.7555 H   0  0  0  0  0  0  0  0  0 20
    4.6813   -0.4079    2.1168 H   0  0  0  0  0  0  0  0  0 21
    1.8350   -0.6880    0.7548 H   0  0  0  0  0  0  0  0  0 22
    2.3070   -2.7869   -0.1691 H   0  0  0  0  0  0  0  0  0 23
    4.0314   -3.2260   -0.1901 H   0  0  0  0  0  0  0  0  0 24
    3.2330   -2.6837   -1.6854 H   0  0  0  0  0  0  0  0  0 25
  1  9  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 10  2  0  0  0
  6 11  1  0  0  0
  7 16  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 10  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>
29025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,6,6-trimethyl-4-bicyclo[3.1.1]hept-2-enone

> <PUBCHEM_IUPAC_NAME>
2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
DCSCXTJOXBUFGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
150.104

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
150.218

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2CC1C2(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C2CC1C2(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>
2

> <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>
3  2  3
4  2  3

$$$$
