20377074
  -OEChem-05211307502D

 23 24  0     1  0  0  0  0  0999 V2000
    4.9568   -0.8421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    2.0557    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    3.0669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    2.4791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -1.5010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1724    0.8309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -2.5492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.1238    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4836   -0.8762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4744    1.0897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7378    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -1.8421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2588   -2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -0.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -1.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -2.0469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20377074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAHgAAAAAAAAAAAAAAAAYIAAAAgAAAAAAAAAAAAAAAAGAIAAAAADQOAAMAAAAAAAACAAABAAAAAAAAgAAAACEAAAggAAAIBAAAAAAAAgAAIAAMAgMAOgAAAAAAAAAAAAAAAAAAAARAASIACAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_NAME>
1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[1,2-bis(chloranyl)ethyl]-1,2,3,4,7,7-hexakis(chloranyl)bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1]hept-2-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6Cl8/c10-2-4(11)3-1-7(14)5(12)6(13)8(3,15)9(7,16)17/h3-4H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
LIAJOCPBQSUISJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
397.791871

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6Cl8

> <PUBCHEM_MOLECULAR_WEIGHT>
397.76794

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(CCl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(CCl)Cl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.797772

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9  1  3
10  13  3
11  2  3
16  7  3

$$$$