6416
  -OEChem-11232513292D

 19 18  0     0  0  0  0  0  0999 V2000
    3.7321    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.2199    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  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  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
M  END
> <PUBCHEM_COMPOUND_CID>
6416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
76.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-dimethylbutan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-dimethyl-2-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-dimethylbutan-2-one

> <PUBCHEM_IUPAC_NAME>
3,3-dimethylbutan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-dimethylbutan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pinacolone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
PJGSXYOJTGTZAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
100.088815002

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
100.16

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.088815002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
