65457
  -OEChem-01202013413D

 23 24  0     0  0  0  0  0  0999 V2000
    0.1895   -2.7641   -0.0026 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -1.9605    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    1.3132    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.3259    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    2.6618   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    0.0990    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.1274    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -1.0479   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.1395    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    0.1431   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    1.3824    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    0.1673    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    0.1710   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    0.1831   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.1535    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.1281    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    0.1346   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.1767    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    0.1834   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    0.2047   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    3.4662    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    2.8404   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04168

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C(Br)=C(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>
CIUUIPMOFZIWIZ-UHFFFAOYSA-N

> <FORMULA>
C10H8BrN3O

> <MOLECULAR_WEIGHT>
266.094

> <EXACT_MASS>
264.98507454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.0518735112162215e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.0870081120906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-bromo-6-phenyl-1,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
0.9969319956666669

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.490883718392766

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.133986938316196

> <JCHEM_PKA_STRONGEST_BASIC>
2.831669188043478

> <JCHEM_POLAR_SURFACE_AREA>
67.48

> <JCHEM_REFRACTIVITY>
61.24090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$