71404539
 OpenBabel05082101102D

 33 31  0  0  0  0  0  0  0  0999 V2000
    7.4651    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    5.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    4.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  3  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71404539

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
98

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICCAAAAgCIACDSCAAAAAAgAAAICAAAAAgAEAIAAQAAQAAEgAAIAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;oct-5-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;5-octen-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;oct-5-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
acetic acid;oct-5-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;oct-5-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;oct-5-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h3-4,9H,2,5-8H2,1H3;1H3,(H,3,4)

>  <PUBCHEM_IUPAC_INCHIKEY>
TULRTRSXPSHWKM-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
188.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCCCO.CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CCCCCO.CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.141244

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
8  9  1

$$$$
