81898
 OpenBabel05082101102D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    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
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81898

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
176

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADgSAmAAyAIAAAACIAqBSAAACAAAgAAAIiAEAAIgIIDKAERCAIAAggAAIiAcIiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-4-phenyl-pentan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-4-phenyl-2-pentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-4-phenylpentan-2-one

>  <PUBCHEM_IUPAC_NAME>
4-methyl-4-phenylpentan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-4-phenyl-pentan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-4-phenyl-pentan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PFDVPCSDZXZDMF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
176.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CC(C)(C)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC(C)(C)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
10  13  8
11  13  8
4  8  8
4  9  8
8  10  8
9  11  8

$$$$
