Mrv1652306031607362D          

 21 23  0  0  1  0            999 V2000
    2.5702    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0295    0.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4931    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.5187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2000   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    1.5444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    2.3832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.0031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.7848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  6  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
  3 20  1  6  0  0  0
  4 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM044039

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12COS(=O)OC[C@@]1([H])C1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m0/s1

> <INCHI_KEY>
RDYMFSUJUZBWLH-VQDHCCOSSA-N

> <FORMULA>
C9H6Cl6O3S

> <MOLECULAR_WEIGHT>
406.9

> <EXACT_MASS>
403.8168814

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
31.77209007098887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.5991262023333332

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4864099707963145

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
76.9761

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
β-Endosulfan

> <CAS>
891-86-1

$$$$