57064952
  -OEChem-05102407292D

 42 42  0     0  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6360    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4091    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  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  1  0  0  0  0
 13 15  2  3  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57064952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-2-penten-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol

> <PUBCHEM_IUPAC_NAME>
3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h9,16H,5-8,10-11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KIZNOFQLFLXUNU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
222.198365449

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)CCC(=CCO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)CCC(=CCO)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  1

$$$$