7822
 OpenBabel05082101102D

 25 24  0  0  1  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7822

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
86.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylheptan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-3-heptanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methylheptan-3-one

>  <PUBCHEM_IUPAC_NAME>
5-methylheptan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylheptan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylheptan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PSBKJPTZCVYXSD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
128.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.21

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.120115

>  <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>
2  5  3

$$$$
