12313421
  -OEChem-05221318352D

 24 26  0     1  0  0  0  0  0999 V2000
    5.9141   -1.0797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.8181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7997    2.8293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    2.2415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.8293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    0.2109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -1.7386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1297    0.5933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -1.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9409   -0.2477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1730   -0.1138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4318    0.8522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6952    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9691   -0.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0049   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -2.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -0.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -2.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 13  2  1  6  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
 15  5  1  1  0  0  0
 16  6  1  1  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  1  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  1  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
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12313421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <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/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9-

> <PUBCHEM_IUPAC_INCHIKEY>
OCHOKXCPKDPNQU-FLVMBEMLSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
443.752899

> <PUBCHEM_MOLECULAR_FORMULA>
C10H5Cl9

> <PUBCHEM_MOLECULAR_WEIGHT>
444.2237

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(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>
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>
12  1  5
10  20  5
11  21  5
13  2  6
15  5  5
16  6  5

$$$$