5320128
 OpenBabel05082101102D

 42 41  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -0.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  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  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  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  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  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>
5320128

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
269

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAQAAEgAAIEAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(6Z)-3,7,11-trimethyl-3-dodeca-1,6,10-trienol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

>  <PUBCHEM_IUPAC_NAME>
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-

>  <PUBCHEM_IUPAC_INCHIKEY>
FQTLCLSUCSAZDY-KAMYIIQDSA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC(C)(C=C)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C\CCC(C)(C=C)O)/C)C

>  <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>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
