61126
  DSViewer          3D                             0

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.9104   -2.4234    0.3740 O   0  0  0  0  0  0  0  0  0  1
    5.7769    0.1555    0.3089 C   0  0  0  0  0  0  0  0  0  2
    5.0354   -0.5603   -0.8282 C   0  0  3  0  0  0  0  0  0  3
    4.7507    1.3047    0.0212 C   0  0  3  0  0  0  0  0  0  4
    4.7051    0.7820   -1.4595 C   0  0  0  0  0  0  0  0  0  5
    3.6904   -1.2494   -0.4128 C   0  0  3  0  0  0  0  0  0  6
    3.3770    0.9914    0.6037 C   0  0  0  0  0  0  0  0  0  7
    5.7472   -0.4695    1.7409 C   0  0  0  0  0  0  0  0  0  8
    7.2080    0.5556   -0.1077 C   0  0  0  0  0  0  0  0  0  9
    2.8510   -0.2269    0.3825 C   0  0  0  0  0  0  0  0  0 10
    2.6096    2.0332    1.3664 C   0  0  0  0  0  0  0  0  0 11
    5.6973   -1.1891   -1.4391 H   0  0  0  0  0  0  0  0  0 12
    5.1326    2.3265    0.1507 H   0  0  0  0  0  0  0  0  0 13
    5.4696    1.1877   -2.1222 H   0  0  0  0  0  0  0  0  0 14
    3.7319    0.8426   -1.9468 H   0  0  0  0  0  0  0  0  0 15
    3.1323   -1.5492   -1.3101 H   0  0  0  0  0  0  0  0  0 16
    6.3180    0.1591    2.4242 H   0  0  0  0  0  0  0  0  0 17
    7.7013    1.0598    0.7232 H   0  0  0  0  0  0  0  0  0 18
    7.1629    1.2277   -0.9647 H   0  0  0  0  0  0  0  0  0 19
    7.7719   -0.3377   -0.3764 H   0  0  0  0  0  0  0  0  0 20
    6.1869   -1.4665    1.7120 H   0  0  0  0  0  0  0  0  0 21
    4.7157   -0.5377    2.0868 H   0  0  0  0  0  0  0  0  0 22
    1.8595   -0.4848    0.7546 H   0  0  0  0  0  0  0  0  0 23
    1.6589    1.6152    1.6972 H   0  0  0  0  0  0  0  0  0 24
    2.4236    2.8925    0.7221 H   0  0  0  0  0  0  0  0  0 25
    3.1887    2.3489    2.2342 H   0  0  0  0  0  0  0  0  0 26
    3.0398   -2.8226    0.6177 H   0  0  0  0  0  0  0  0  0 27
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2  9  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  7  1  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 10  1  0  0  0
  6 16  1  0  0  0
  7 10  2  0  0  0
  7 11  1  0  0  0
  8 17  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enol

> <PUBCHEM_IUPAC_NAME>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WONIGEXYPVIKFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
6  1  3
3  2  3
4  2  3

$$$$
