Mrv1572004191602112D          

 15 16  0  0  0  0            999 V2000
    0.1068   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.9953    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.7084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.9751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.5198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    1.8750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    0.1158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.8953    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007998

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2

> <INCHI_KEY>
DAASOABUJRMZAD-UHFFFAOYSA-N

> <FORMULA>
C8H5BrCl6

> <MOLECULAR_WEIGHT>
393.73

> <EXACT_MASS>
389.770579

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
28.808901051624858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(bromomethyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
4.7800257256666665

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
71.9392

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromociclen

> <JCHEM_VEBER_RULE>
1

> <NAME>
Bromocyclen

> <CAS>
1715-40-8

> <SYNONYMS>
5-(bromomethyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene; Bromociclen

$$$$