Mrv0541 02241205482D          

 19 22  0  0  0  0            999 V2000
   -1.2777   -2.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   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
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -1.1000    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
    1.3795   -0.1598    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
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  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
    0.9094   -2.4949    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007892

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H

> <INCHI_KEY>
VWGNQYSIWFHEQU-UHFFFAOYSA-N

> <FORMULA>
C10H4Cl8O

> <MOLECULAR_WEIGHT>
423.762

> <EXACT_MASS>
419.777036406

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.668289759842864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.0²,⁷.0³,⁵]undec-9-ene

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.047833215333333

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.352344353413725

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
80.0859

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxychlordane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Oxychlordane

> <CAS>
27304-13-8

$$$$