6428543
 OpenBabel05082101102D

 26 25  0  0  1  0  0  0  0  0999 V2000
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    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
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    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
    8.0622   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428543

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAAGIyICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxyoctan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-octanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxyoctan-2-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxyoctan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanyloctan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxyoctan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QWEHQNZGVUHHME-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
144.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C(=O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C(=O)C)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
