12072
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12072

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAEAIAAQAAQAAEgAAAAAGAwPAOAAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-isopropenyl-2-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-5-(1-methylethenyl)-1-cyclohexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-5-prop-1-en-2-yl-cyclohexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isopropenyl-2-methyl-cyclohexanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KRCZYMFUWVJCLI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC1O)C(=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(CC1O)C(=C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <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>
4  1  3
2  8  3
3  9  3

$$$$
