447087
  -OEChem-01122014513D

 14 15  0     0  0  0  0  0  0999 V2000
   -3.4831    1.0754    0.0010 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -2.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.6000    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.3849   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    1.6010    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -0.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.4609   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.8973   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -1.4477   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    0.6664    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    0.4192   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -1.4680    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    2.3728   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    0.8339    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ONXCBJOMYNPZNI-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$