10750217
  -OEChem-04252410302D

 17 17  0     0  0  0  0  0  0999 V2000
    2.0000    0.4815    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9815    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  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
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  ISO  1  11  14
M  END
> <PUBCHEM_COMPOUND_CID>
10750217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAaAmCAyAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKBFxCAIQAggAAIjYcIiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dichlorophenyl)(214C)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dichlorophenyl)(214C)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dichlorophenyl)(2<SUP>14</SUP>C)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dichlorophenyl)(214C)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dichlorophenyl)(214C)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dichlorophenyl)(214C)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3/i1+2

> <PUBCHEM_IUPAC_INCHIKEY>
XMCRWEBERCXJCH-NJFSPNSNSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
189.9828122

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
191.03

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[14CH3]C(=O)C1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.9828122

> <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>
1

> <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

$$$$