2724161
  -OEChem-09071709552D

 29 29  0     1  0  0  0  0  0999 V2000
    2.6200    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.6340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6200    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -1.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  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  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 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>
2724161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEwAAIAAOAgEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-1-isopropyl-4-methyl-cyclohex-3-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-4-methyl-1-propan-2-yl-1-cyclohex-3-enol

> <PUBCHEM_IUPAC_NAME>
(1S)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-4-methyl-1-propan-2-yl-cyclohex-3-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-1-isopropyl-4-methyl-cyclohex-3-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WRYLYDPHFGVWKC-SNVBAGLBSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
154.136

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.253

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)(C(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@@](CC1)(C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$