11815386
 OpenBabel05082101102D

 23 22  0  0  1  0  0  0  0  0999 V2000
    4.5981   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 O   0  0  0  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
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  3  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
    2.8660   -1.0950    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
    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5250    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
    5.1350   -0.4050    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
    2.2460   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.6319    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
    6.6401    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11815386

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
97.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAAEIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-5-methyl-hexan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-5-methyl-2-hexanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-5-methylhexan-2-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-5-methylhexan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-3-oxidanyl-hexan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-5-methyl-hexan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LZDPYURTPRCDJG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
130.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.18

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

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

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
5  1  3

$$$$
