14614417
 OpenBabel05082101102D

 37 36  0  0  1  0  0  0  0  0999 V2000
    2.5369   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14614417

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
164

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwEAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,8-trimethylnon-7-en-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4,8-trimethyl-7-nonen-2-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,8-trimethylnon-7-en-2-ol

>  <PUBCHEM_IUPAC_NAME>
2,4,8-trimethylnon-7-en-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,8-trimethylnon-7-en-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,8-trimethylnon-7-en-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,11,13H,6,8-9H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QRDZETOZNQTTCN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
184.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.32

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2  6  3

$$$$
