21972054
 OpenBabel05082101102D

 35 34  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
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  6 10  1  0  0  0  0
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  6 18  1  0  0  0  0
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  8 22  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 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21972054

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-2,4,8-trimethylnona-3,7-dien-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3E)-2,4,8-trimethyl-2-nona-3,7-dienol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-2,4,8-trimethylnona-3,7-dien-2-ol

>  <PUBCHEM_IUPAC_NAME>
(3E)-2,4,8-trimethylnona-3,7-dien-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-2,4,8-trimethylnona-3,7-dien-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-2,4,8-trimethylnona-3,7-dien-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,9,13H,6,8H2,1-5H3/b11-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
BPIALUCKEZWHIF-PKNBQFBNSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
182.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
