Mrv1652306031607062D          

 30 34  0  0  0  0            999 V2000
    3.3516    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741    0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -1.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2509    0.2522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.5160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896   -0.0999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8325   -2.2734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    2.3622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -0.9503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    1.1005    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2002   -0.6957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.0696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.0545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043634

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)C1CCC2C(C1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Cl12/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2

> <INCHI_KEY>
RFCMCABFBMLNQF-UHFFFAOYSA-N

> <FORMULA>
C18H12Cl12

> <MOLECULAR_WEIGHT>
653.69

> <EXACT_MASS>
647.7201328

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
54.33015369134037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,8,9,10,11,11-hexachloro-4-{1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl}tricyclo[6.2.1.0^{2,7}]undec-9-ene

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
8.994661110666666

> <ALOGPS_LOGS>
-8.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
133.56539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8,9,10,11,11-hexachloro-4-{1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl}tricyclo[6.2.1.0^{2,7}]undec-9-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,8,9,10,11,11-Hexachloro-4-(1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl)tricyclo[6.2.1.02,7]undec-9-ene

> <CAS>
26595-57-3

$$$$