14896046
  -OEChem-04262415382D

 17 17  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
    4.5981    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14896046

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAeAmGAwAIAAAACIAqBSAAACAAAkBQAIiAEAAshIIDKBFxCAIQAggAAIjYcIiICOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-(2-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-(2-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-(2-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-(2-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-(2-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-(2-chlorophenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6Cl2O/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
SOGLGKRIVMZMSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
187.9795702

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
189.04

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.9795702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
4  5  8
4  6  8
5  8  8
6  9  8
8  10  8
9  10  8

$$$$