Mrv1652306031607382D          

 20 23  0  0  0  0            999 V2000
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  2  0  0  0  0
 15  9  1  0  0  0  0
 16  8  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044061

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC(Br)=C2C=CC3=C(Br)C=C(Br)C4=C3C2=C1C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C16H6Br4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-6H

> <INCHI_KEY>
ZKBKRTZIYOKNRG-UHFFFAOYSA-N

> <FORMULA>
C16H6Br4

> <MOLECULAR_WEIGHT>
517.84

> <EXACT_MASS>
513.720302

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
37.222829123597535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,6,8-tetrabromopyrene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.358937982

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
97.21380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,8-tetrabromopyrene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3,6,8-tetrabromopyrene

> <CAS>
128-63-2

$$$$