442343
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    4.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -0.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.0369    0.0000 H   0  0  0  0  0  0  0  0  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
  2 17  1  1  0  0  0
  3  1  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  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 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>
442343

>  <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>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-6-methyl-2-[(1S)-4-methyl-1-cyclohex-3-enyl]-5-hepten-2-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-6-methyl-2-[(1<I>S</I>)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

>  <PUBCHEM_IUPAC_NAME>
(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
RGZSQWQPBWRIAQ-CABCVRRESA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H](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>
2

>  <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>
3  1  5
2  17  5

$$$$
