Mrv1718010261720032D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01622

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET01622

> <NAME>
p-hydroxybropirimine

$$$$