23275328
  -OEChem-05191313312D

 24 26  0     1  0  0  0  0  0999 V2000
    6.0426   -1.0797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    1.8181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    2.2415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    2.8293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1085   -2.8293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.3592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6334   -1.7386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    0.5933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -1.1138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0694   -0.2477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3014   -0.1138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5603    0.8522    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8236    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -1.8508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0976   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008   -2.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    0.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -0.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  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 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23275328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAHgAAAAAAAAAAAAAAAAYMEAAAgAAAAAAAYAAAAAAAAGAIAAAAADQOAAMAAAAAAAACAAABAAAAAAAAgAAAACEAAAggAAAIBAAAAAAAAgAAIAAMAgMAOgAAAAAAAAAAAAAAAAAAAARAASIACAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H5Cl9/c11-4-3-2(1-7(4,14)15)8(16)5(12)6(13)9(3,17)10(8,18)19/h2-4H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
AWLYPLBYTIJTBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
443.752899

> <PUBCHEM_MOLECULAR_FORMULA>
C10H5Cl9

> <PUBCHEM_MOLECULAR_WEIGHT>
444.2237

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C1(Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(C(C1(Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.758799

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
12  1  3
10  15  3
11  16  3
13  2  3
15  5  3

$$$$