10752263
  -OEChem-05122418342D

 17 17  0     0  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  ISO  6   5  14   6  14   7  14   8  14   9  14  11  14
M  END
> <PUBCHEM_COMPOUND_CID>
10752263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAeAmGAwAIAAAACIAqBSAAACAAAkBQAIiAEAAshIIDKBFxCAIQAggAAIjYcIiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-(2,4-dichloro-1-(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trienyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-(2,4-dichloro(1,2,3,4,5,6-<SUP>14</SUP>C<SUB>6</SUB>)cyclohexa-1,3,5-trien-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,4-bis(chloranyl)(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]-2-chloranyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-(2,4-dichloro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2/i1+2,2+2,3+2,5+2,6+2,7+2

> <PUBCHEM_IUPAC_INCHIKEY>
VYWPPRLJNVHPEU-LXDXDOQUSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
233.960050

> <PUBCHEM_MOLECULAR_FORMULA>
C8H5Cl3O

> <PUBCHEM_MOLECULAR_WEIGHT>
235.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)Cl)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
[14CH]1=[14CH][14C](=[14C]([14CH]=[14C]1Cl)Cl)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.960050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  11  8
9  11  8

$$$$