8261
  -OEChem-11232503032D

 17 16  0     0  0  0  0  0  0999 V2000
    2.5369   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
84.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAAAAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-3-methyl-butan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-3-methyl-2-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-3-methylbutan-2-one

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-3-methylbutan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-3-oxidanyl-butan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-3-methyl-butan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BNDRWEVUODOUDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
102.068079557

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
102.13

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.068079557

> <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

$$$$
