95331
  DSViewer          3D                             0

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.3329    0.0008   -0.9740 O   0  0  0  0  0  0  0  0  0  1
    4.3332    0.5459    0.3052 C   0  0  3  0  0  0  0  0  0  2
    2.9200   -0.1077    0.3243 C   0  0  3  0  0  0  0  0  0  3
    5.2131   -0.1954   -0.7279 C   0  0  0  0  0  0  0  0  0  4
    4.2502    2.0475   -0.0954 C   0  0  0  0  0  0  0  0  0  5
    3.0448   -1.5970    0.7075 C   0  0  0  0  0  0  0  0  0  6
    5.3330   -1.6837   -0.3410 C   0  0  0  0  0  0  0  0  0  7
    3.9324   -2.3261   -0.3211 C   0  0  0  0  0  0  0  0  0  8
    5.6701    2.6451   -0.1237 C   0  0  0  0  0  0  0  0  0  9
    3.4023    2.8510    0.9144 C   0  0  0  0  0  0  0  0  0 10
    4.7889    0.4602    1.3015 H   0  0  0  0  0  0  0  0  0 11
    2.2772    0.3932    1.0575 H   0  0  0  0  0  0  0  0  0 12
    4.7582   -0.1139   -1.7151 H   0  0  0  0  0  0  0  0  0 13
    6.2057    0.2545   -0.7464 H   0  0  0  0  0  0  0  0  0 14
    3.8010    2.1299   -1.0952 H   0  0  0  0  0  0  0  0  0 15
    3.4944   -1.6798    1.6970 H   0  0  0  0  0  0  0  0  0 16
    2.0546   -2.0523    0.7186 H   0  0  0  0  0  0  0  0  0 17
    5.9581   -2.1989   -1.0703 H   0  0  0  0  0  0  0  0  0 18
    5.7841   -1.7662    0.6478 H   0  0  0  0  0  0  0  0  0 19
    4.0192   -3.3770   -0.0452 H   0  0  0  0  0  0  0  0  0 20
    3.4822   -2.2457   -1.3105 H   0  0  0  0  0  0  0  0  0 21
    5.6166    3.6971   -0.4039 H   0  0  0  0  0  0  0  0  0 22
    6.2772    2.1063   -0.8512 H   0  0  0  0  0  0  0  0  0 23
    6.1224    2.5553    0.8640 H   0  0  0  0  0  0  0  0  0 24
    3.3636    3.8959    0.6068 H   0  0  0  0  0  0  0  0  0 25
    3.8526    2.7809    1.9046 H   0  0  0  0  0  0  0  0  0 26
    2.3915    2.4443    0.9457 H   0  0  0  0  0  0  0  0  0 27
    1.4373   -0.4174   -0.9658 H   0  0  0  0  0  0  0  0  0 28
  1  3  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  4  7  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAOgAAAAAAAAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropylcyclohexanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-propan-2-yl-1-cyclohexanol

> <PUBCHEM_IUPAC_NAME>
2-propan-2-ylcyclohexan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-propan-2-ylcyclohexan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropylcyclohexanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O/c1-7(2)8-5-3-4-6-9(8)10/h7-10H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IXVGVVQGNQZQGD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
142.136

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
142.239

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCCCC1O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1CCCCC1O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  11  3
3  12  3

$$$$
