20080179
  -OEChem-05211313322D

 24 26  0     1  0  0  0  0  0999 V2000
    8.6334   -1.2742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.0578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -2.2992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -2.0568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    0.9853    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8767    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.8948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    0.3507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5603    1.3166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8236    2.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334   -0.4082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3922    0.5578    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0976    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -1.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    0.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404    1.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414    2.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    2.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246   -0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841    0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20080179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAHgAAAAAAAAAAAAAAAAYIEAAAgAAAAAAAYAAAAAAAAGAIAAAAADQOAAMAAAAAAAACAAgBAAAAAAAAgAAAACEAAAggAAAIBAAAAAAAAgAAIAAMAgMAOAAAAAAAAAAAAAAAAAAAAARAAAIACAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6Cl8/c11-6-2-1-3(7(6)12)5-4(2)8(13,14)10(17,18)9(5,15)16/h2-3,6-7H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
AICBAFGUZQAMIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
409.791871

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6Cl8

> <PUBCHEM_MOLECULAR_WEIGHT>
409.77864

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C1C3=C2C(C(C3(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(C(C1C3=C2C(C(C3(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.797772

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
14  1  3
10  11  3
15  2  3
9  11  3

$$$$