57507835
  -OEChem-05181307062D

 24 26  0     1  0  0  0  0  0999 V2000
    5.6622   -1.3367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    1.5610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    2.5723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    1.9845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -2.5723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8199   -1.7456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.9628    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2062   -0.0231    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9210   -0.3708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1798    0.5951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4432    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -1.5728    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2129   -0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.0162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3199   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787    0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638   -1.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    0.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -1.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57507835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAHAAAAAAAAAAAAAAAAAYMEAAAgAAAAAAAYAAAAAAAAGAIAAAAADQOAAMAAAAAAAACAACBCAAAAAAAgAAAACEAAAggAAAIBAAAAAAAAgAAIAAMAgMAOgAAAAAAAAAAAAAAAAAAAARAASIACAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H7Cl7/c11-4-1-3-6(7(4)13)9(15)5(12)2-8(3,14)10(9,16)17/h2-4,6-7H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
KHIYUUKUDAFMRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
373.833794

> <PUBCHEM_MOLECULAR_FORMULA>
C10H7Cl7

> <PUBCHEM_MOLECULAR_WEIGHT>
375.33358

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C1Cl)Cl)C3(C(=CC2(C3(Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(C(C1Cl)Cl)C3(C(=CC2(C3(Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.836744

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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>
10  1  3
11  2  3
13  5  3
15  6  3
8  13  3
9  14  3

$$$$