13213649
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    5.0981    3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    3.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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 37  1  0  0  0  0
 15 38  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
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13213649

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
273

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAUAAEgAAIEAOAwPAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,5-dimethylhex-4-enyl)-1-methyl-cyclohex-2-en-1-ol

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,5-dimethylhex-4-enyl)-1-methyl-cyclohex-2-en-1-ol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
VVCHIOKYQRUBED-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)C1CCC(C=C1)(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)C1CCC(C=C1)(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>
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>
6  1  3
2  4  3
3  10  3

$$$$
