Mrv1909 12081917022D          

 10 11  0  0  0  0            999 V2000
   -0.6655    1.2379    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    0.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02168

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=NC=NC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

> <INCHI_KEY>
CTGFGRDVWBZYNB-UHFFFAOYSA-N

> <FORMULA>
C5H3BrN4

> <MOLECULAR_WEIGHT>
199.008

> <EXACT_MASS>
197.954108763

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.196160725397263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-bromo-7H-purine

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.6352728330000001

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501685877451791

> <JCHEM_PKA_STRONGEST_BASIC>
2.1104633556081267

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
41.67059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immucillin G

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02168

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-bromopurine

> <SYNONYMS>
6-bromo-1H-purine

$$$$