Mrv0541 09211104272D          

 26 28  0  0  0  0            999 V2000
   -0.4595   -2.6321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.5591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -2.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -3.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -3.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -2.4921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -0.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -0.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -3.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -3.2485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0055

> <SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

> <INCHI_KEY>
InChIKey=AAPVQEMYVNZIOO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.674962569260096

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
419.811795612

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6Cl6O4S

> <JCHEM_IUPAC>
1,9,10,11,12,12-hexachloro-4,6-dioxa-5$l^{6}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene-5,5-dione

> <JCHEM_LOGP>
3.161313103

> <JCHEM_MASS>
422.925

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
78.419

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_TRADITIONAL_IUPAC>
endosulfan sulfate

$$$$