977
  Mrv0541 02231217292D          

 15 16  0  0  0  0            999 V2000
   -0.4705    2.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    0.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -1.1403    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.1403    0.0000 C   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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04168

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=C(Br)C(O)=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)

> <INCHI_KEY>
InChIKey=CIUUIPMOFZIWIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.223939926648214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
264.98507454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8BrN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-bromo-6-phenylpyrimidin-4-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.9923160453333333

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
266.094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.1116597365765

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.957739630861834

> <JCHEM_PKA_STRONGEST_BASIC>
1.493984569819193

> <JCHEM_POLAR_SURFACE_AREA>
72.03

> <JCHEM_REFRACTIVITY>
62.050100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-bromo-6-phenylpyrimidin-4-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04168

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-5-Bromo-6-Phenylpyrimidin-4-Ol

$$$$