45356268
  -OEChem-05221322122D

 24 26  0     1  0  0  0  0  0999 V2000
    5.0711   -1.3147    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    1.5830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    2.5942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    2.0065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1137   -1.5762    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5259   -2.5942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -1.9736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    0.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -1.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0443   -0.4828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8123   -0.3488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5535    0.6171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2901    1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193   -2.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222   -2.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -2.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822   -0.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -0.6929    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
  5 16  1  0  0  0  0
  6 16  1  0  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
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45356268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAHgAAAAAAAAAAAAAAAAYMEAAAgAAAAAAAYAAAAAAAAGAIAAAAADQKAAIAAAAAAAACAAABAAAAAAAAgAAAACEAAAggAAAIBAAAAAAAAgAAIAAMAgMAOgAAAAAAAAAAAAAAAAAAAARAASIACAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6Cl8/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15)10(9,17)18/h3-4H,1-2H2/t3-,4+,8-,9+

> <PUBCHEM_IUPAC_INCHIKEY>
JBZJEPYXXVKOKF-GEZUEFPRSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
409.791871

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6Cl8

> <PUBCHEM_MOLECULAR_WEIGHT>
409.77864

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(CC1(Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H](CC1(Cl)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>
4

> <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
9  19  5

$$$$