234237
 OpenBabel05082101102D

 36 35  0  0  1  0  0  0  0  0999 V2000
    7.1962   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  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 15  1  0  0  0  0
  4 16  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  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
234237

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
146

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxynonyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3-hydroxynonyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxynonyl acetate

>  <PUBCHEM_IUPAC_NAME>
3-hydroxynonyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanylnonyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 3-hydroxynonyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RTYFAKSWXDNPPU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
202.156895

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
202.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CCOC(=O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(CCOC(=O)C)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.156895

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
6  1  3

$$$$
