5365872
 OpenBabel05082101102D

 55 54  0  0  1  0  0  0  0  0999 V2000
    2.5369   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8705    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4871   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4617   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0230    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
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  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365872

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
394

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAQAAEgAAIEAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(6E,10E)-3,7,11,15-tetramethyl-3-hexadeca-1,6,10,14-tetraenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>,10<I>E</I>)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol

>  <PUBCHEM_IUPAC_NAME>
(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+

>  <PUBCHEM_IUPAC_INCHIKEY>
IQDXAJNQKSIPGB-HQSZAHFGSA-N

>  <PUBCHEM_XLOGP3_AA>
6.4

>  <PUBCHEM_EXACT_MASS>
290.260966

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H34O

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.5

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.260966

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
