10793
  -OEChem-11242522172D

 10  9  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    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
    4.5981    0.7500    0.0000 C   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
    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
46.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAACAeAgEAAAAAAAAAIAIAQAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dichloropropan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dichloro-2-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dichloropropan-2-one

> <PUBCHEM_IUPAC_NAME>
1,3-dichloropropan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(chloranyl)propan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dichloroacetone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
SUNMBRGCANLOEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
125.9639201

> <PUBCHEM_MOLECULAR_FORMULA>
C3H4Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
126.97

> <PUBCHEM_SMILES>
C(C(=O)CCl)Cl

> <PUBCHEM_CONNECTIVITY_SMILES>
C(C(=O)CCl)Cl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.9639201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$
