Mrv1909 01122019512D          

 11 12  0  0  0  0            999 V2000
   -1.7053   -1.2364    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -1.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -1.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04283

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=NC2=C(NC=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)

> <INCHI_KEY>
ONXCBJOMYNPZNI-UHFFFAOYSA-N

> <FORMULA>
C5H3BrN4O

> <MOLECULAR_WEIGHT>
215.008

> <EXACT_MASS>
213.949023385

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.15840146298280264

> <JCHEM_AVERAGE_POLARIZABILITY>
15.3444624954369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.32620864333333344

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.636822587393388

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.725449392744205

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3835999139090297

> <JCHEM_POLAR_SURFACE_AREA>
70.14

> <JCHEM_REFRACTIVITY>
43.8476

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(3-iodobenzyl)glutathione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04283

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Bromohypoxanthine

$$$$