11715
  -OEChem-05102417572D

 10  9  0     0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    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
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
42.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBAAAABSASAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromopropan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-2-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromopropan-2-one

> <PUBCHEM_IUPAC_NAME>
1-bromopropan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanylpropan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromoacetone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VQFAIAKCILWQPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
135.95238

> <PUBCHEM_MOLECULAR_FORMULA>
C3H5BrO

> <PUBCHEM_MOLECULAR_WEIGHT>
136.98

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CBr

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.95238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$