5362561
 OpenBabel05082101102D

 26 25  0  0  1  0  0  0  0  0999 V2000
    4.5981   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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 26  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362561

>  <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSggAICAAAAAgAIAIAQAAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAEIAAAAAGIyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylolheptan-2-one

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

>  <PUBCHEM_IUPAC_INCHIKEY>
MHOXVRWQBOAOAU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
144.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.21

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

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

>  <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>
3  4  3

$$$$
