27208
  -OEChem-09041501322D

 42 42  0     1  0  0  0  0  0999 V2000
    2.6200    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.2321    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6200    0.6340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2540   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -0.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    0.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -1.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569    3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    2.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  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  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 37  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEwAAIAAOAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,5-dimethylhex-4-enyl)-4-methyl-cyclohex-3-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-1-(6-methylhept-5-en-2-yl)-1-cyclohex-3-enol

> <PUBCHEM_IUPAC_NAME>
4-methyl-1-(6-methylhept-5-en-2-yl)cyclohex-3-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-1-(6-methylhept-5-en-2-yl)cyclohex-3-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,5-dimethylhex-4-enyl)-4-methyl-cyclohex-3-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WTVHAMTYZJGJLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
222.198365

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.36634

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  1  3
3  8  3

$$$$
