Mrv1652306031607052D          

 22 25  0  0  0  0            999 V2000
    3.0789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.6039    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.2539    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  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
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043597

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(O)C2=C(Br)C=C(Br)C3=C2C2=C(C=C3)C(Br)=CC(Br)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H6Br4O2/c17-7-3-9(19)13-11-5(7)1-2-6-8(18)4-10(20)14(12(6)11)16(22)15(13)21/h1-4,21-22H

> <INCHI_KEY>
MUGPDNGZFLSQGQ-UHFFFAOYSA-N

> <FORMULA>
C16H6Br4O2

> <MOLECULAR_WEIGHT>
549.838

> <EXACT_MASS>
545.710131

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92250672802062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,6,8-tetrabromopyrene-4,5-diol

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
6.751807338666667

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.713653983584802

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.343828827617205

> <JCHEM_PKA_STRONGEST_BASIC>
-6.464669705781469

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
101.17560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,8-tetrabromopyrene-4,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tetrabromodihydroxyl­pyrene

$$$$