Mrv0541 09211104272D          

 27 31  0  0  0  0            999 V2000
   -0.9038    2.0727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    0.3620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    1.1591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.4468    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.4167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.6154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    1.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -0.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    0.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    2.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -0.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0063

> <SMILES>
ClC1C2(Cl)C3C4CC5C3C(Cl)(C2(Cl)Cl)C1(Cl)C5C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6O/c13-8-9(14)6-2-1-3(7(6)19)4-5(2)11(9,16)12(17,18)10(4,8)15/h2-6,8H,1H2

> <INCHI_KEY>
InChIKey=IZHZFAQWVKBTSL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.130139678006888

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
377.87063112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl6O

> <JCHEM_IUPAC>
1,2,2,3,10,11-hexachloropentacyclo[5.4.1.0^{3,10}.0^{4,12}.0^{5,9}]dodecan-8-one

> <JCHEM_LOGP>
4.320270692666666

> <JCHEM_MASS>
380.909

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
75.56099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_TRADITIONAL_IUPAC>
endrin ketone

$$$$