6320168
  -OEChem-10261720033D

 24 25  0     0  0  0  0  0  0999 V2000
    0.5585   -2.7707   -0.0023 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455    0.1369   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -1.9324   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    1.3144    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    0.3524   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    2.6850   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.0927    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.1038    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.1076    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    0.1110   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -1.0458   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.3999    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    0.1185    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    0.1221   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.1258   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.9212   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    2.1479    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    0.1027    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.1088   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    0.1214    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.1277   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    3.4820    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    2.8755   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604    0.1408   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01622

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C1=C(Br)C(O)=NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8BrN3O2/c11-7-8(13-10(12)14-9(7)16)5-1-3-6(15)4-2-5/h1-4,15H,(H3,12,13,14,16)

> <INCHI_KEY>
BPQDHWHENINUML-UHFFFAOYSA-N

> <FORMULA>
C10H8BrN3O2

> <MOLECULAR_WEIGHT>
282.097

> <EXACT_MASS>
280.97999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.14418446105627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-6-(4-hydroxyphenyl)-2-imino-1,2-dihydropyrimidin-4-ol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
-0.12284052714243723

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.876801692566325

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.42281645712140214

> <JCHEM_PKA_STRONGEST_BASIC>
19.961923290313177

> <JCHEM_POLAR_SURFACE_AREA>
88.7

> <JCHEM_REFRACTIVITY>
74.2363

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-6-(4-hydroxyphenyl)-2-imino-1H-pyrimidin-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$