11808
  -OEChem-04261821583D

 21 22  0     0  0  0  0  0  0999 V2000
    4.5113    0.0808   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    2.7233   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -1.4538   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -1.4115    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.6430    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    1.1708    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.0575    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -0.6179   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.7485   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.4962    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -0.7987   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -2.8634    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    1.2927    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.0474    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.1287    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -3.3520    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -3.1721    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -3.1727   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    2.3828    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    0.9592    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    0.9723   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(NC(Br)=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

> <INCHI_KEY>
SKTFQHRVFFOHTQ-UHFFFAOYSA-N

> <FORMULA>
C7H7BrN4O2

> <MOLECULAR_WEIGHT>
259.063

> <EXACT_MASS>
257.975238

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67324502437181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.2947454573333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.575023920224055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.00363862255592

> <JCHEM_POLAR_SURFACE_AREA>
69.3

> <JCHEM_REFRACTIVITY>
52.5593

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pamabrom

> <JCHEM_VEBER_RULE>
0

$$$$