6320148
  -OEChem-10261720033D

 24 25  0     0  0  0  0  0  0999 V2000
    0.4787    2.7732   -0.0340 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.1845    1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949    1.9347    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -1.3107   -0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -0.3496    0.1624 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -2.6814    0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -0.0893   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -0.1003   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.1362    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.0755   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    1.0487   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.3965    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.1474    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -0.0866   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -0.1224   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    0.9239    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -2.1439   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.1566    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.0481   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.0674   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -0.1312   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -3.4780   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -2.8720    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933   -0.1981    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  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
 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>
DBMET01621

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
CUDNQOMFBZIEEA-UHFFFAOYSA-N

> <FORMULA>
C10H8BrN3O2

> <MOLECULAR_WEIGHT>
282.097

> <EXACT_MASS>
280.97999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.035395236604764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-6-(3-hydroxyphenyl)-2-imino-1,2-dihydropyrimidin-4-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
-0.12284118214194535

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.627314062047946

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.543384963690996

> <JCHEM_PKA_STRONGEST_BASIC>
19.74365565626337

> <JCHEM_POLAR_SURFACE_AREA>
88.7

> <JCHEM_REFRACTIVITY>
74.2363

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-6-(3-hydroxyphenyl)-2-imino-1H-pyrimidin-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$