Mrv1652306031606052D          

 30 34  0  0  0  0            999 V2000
    1.2905   -3.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -3.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -2.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -2.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -3.6835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.9850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -3.6812    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -1.9827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -4.5439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -4.5498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -1.1164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -1.1223    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -2.9141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -2.1634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -3.5028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -2.7521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  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
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 13  5  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 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  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>
CHEM010035

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl

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

> <INCHI_KEY>
UGQQAJOWXNCOPY-UHFFFAOYSA-N

> <FORMULA>
C18H12Cl12

> <MOLECULAR_WEIGHT>
653.69

> <EXACT_MASS>
647.7201328

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
54.138897554334264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.1^{6,9}.0^{2,13}.0^{5,10}]octadeca-7,15-diene

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
9.072614840666667

> <ALOGPS_LOGS>
-8.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
133.48839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.1^{6,9}.0^{2,13}.0^{5,10}]octadeca-7,15-diene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dechlorane Plus

> <CAS>
13560-89-9

> <SYNONYMS>
1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

$$$$