20976789
  -OEChem-05142408072D

 19 17  0     0  0  0  0  0  0999 V2000
    0.0000    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0185    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5185    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  CHG  2   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20976789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIAAHAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAaAmCAyAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIjYcIiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dichlorophenyl)ethanone;dichloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dichlorophenyl)ethanone;dichloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dichlorophenyl)ethanone;dichloride

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dichlorophenyl)ethanone;dichloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dichlorophenyl)ethanone;dichloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dichlorophenyl)ethanone;dichloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6Cl2O.2ClH/c1-5(11)7-3-2-6(9)4-8(7)10;;/h2-4H,1H3;2*1H/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
PDQIUDBWGYTYQW-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
259.914325

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6Cl4O-2

> <PUBCHEM_MOLECULAR_WEIGHT>
259.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C=C(C=C1)Cl)Cl.[Cl-].[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C=C(C=C1)Cl)Cl.[Cl-].[Cl-]

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.917276

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
6  7  8
6  8  8
7  10  8
8  11  8

$$$$