12303031
  -OEChem-05201305132D

 24 26  0     1  0  0  0  0  0999 V2000
    5.1259   -1.0797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3494    1.8181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    2.8293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    2.2415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -2.8293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   -1.9457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -1.7386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    0.5933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -1.1138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0991   -0.2477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8670   -0.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6082    0.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3448    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -1.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0709   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740   -1.4457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0351   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485   -2.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1370    0.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909   -0.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418   -2.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
 12  2  1  6  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
 14  5  1  6  0  0  0
 16  6  1  6  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12303031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAHgAAAAAAAAAAAAAAAAYMEAAAgAAAAAAAYAAAAAAAAGAIAAAAADQOAAMAAAAAAAACAAABAAAAAAAAgAAAACEAAAggAAAIBAAAAAAAAgAAIAAMAgMAOgAAAAAAAAAAAAAAAAAAAARAASIACAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5+,8-,9+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIWJNBZANLAXMG-DPSYREKSSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
409.791871

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6Cl8

> <PUBCHEM_MOLECULAR_WEIGHT>
409.77864

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@H]1Cl)Cl)[C@@]3(C(=C([C@]2(C3(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>
6

> <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>
11  1  5
10  20  5
12  2  6
14  5  6
16  6  6
9  19  5

$$$$