Mrv1652306031607052D          

 19 22  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
    5.0309   -0.3020    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
    4.2059    1.1270    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
    2.5559    1.1270    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   -0.3020    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    1.8414    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
    1.3184    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043595

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC(Br)=C2C=CC3=C(Br)C=CC4=C3C2=C1C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C16H7Br3/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H

> <INCHI_KEY>
XVBALZHPIPCRKD-UHFFFAOYSA-N

> <FORMULA>
C16H7Br3

> <MOLECULAR_WEIGHT>
438.944

> <EXACT_MASS>
435.809789

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
33.590210076891374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,6-tribromopyrene

> <ALOGPS_LOGP>
6.91

> <JCHEM_LOGP>
6.590185356666666

> <ALOGPS_LOGS>
-7.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
89.59100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6-tribromopyrene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3,6-Tribromopyrene

> <CAS>
38303-36-5

$$$$