Mrv1652306031607062D          

 15 15  0  0  0  0            999 V2000
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  5  7  1  4  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043621

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1CCCCC=CCC(Br)C(Br)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19Br3/c13-10-6-4-2-1-3-5-7-11(14)12(15)9-8-10/h3,5,10-12H,1-2,4,6-9H2

> <INCHI_KEY>
XMKLLTGRRSJYIQ-UHFFFAOYSA-N

> <FORMULA>
C12H19Br3

> <MOLECULAR_WEIGHT>
402.996

> <EXACT_MASS>
399.90369

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.224582600088326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,8-tribromocyclododec-1-ene

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
5.744823018333333

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.1326

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,8-tribromocyclododec-1-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tribromocyclododecene

$$$$