62148
 OpenBabel05082101102D

 29 28  0  0  1  0  0  0  0  0999 V2000
    5.4641   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    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  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  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
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 23  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
M  END
>  <PUBCHEM_COMPOUND_CID>
62148

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSggAICAAAAAgAIAIAQAAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAEIAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(hydroxymethyl)octan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(hydroxymethyl)-2-octanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(hydroxymethyl)octan-2-one

>  <PUBCHEM_IUPAC_NAME>
3-(hydroxymethyl)octan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(hydroxymethyl)octan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyloloctan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XLFYWCDNLLZTIW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
158.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.24

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

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

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
4  3  3

$$$$
