Mrv0541 02231216012D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
  6 10  4  0  0  0  0
M  END
> <DATABASE_ID>
DB02168

> <DATABASE_NAME>
drugbank

> <SMILES>
Brc1ncnc2ncnc12

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.88779333003852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
196.946283731

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H2BrN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-bromopurine

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.8578073953333333

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.73302947129405

> <JCHEM_POLAR_SURFACE_AREA>
51.56

> <JCHEM_REFRACTIVITY>
40.7876

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopurine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02168

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bromopurine

$$$$