Mrv1718007171818412D          

 12 12  0  0  0  0            999 V2000
    1.0164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02125

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)

> <INCHI_KEY>
LMNPKIOZMGYQIU-UHFFFAOYSA-N

> <FORMULA>
C5H3F3N2O2

> <MOLECULAR_WEIGHT>
180.086

> <EXACT_MASS>
180.014661834

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.733044009082516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.09531341833333322

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.39610541196619

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.599798666266708

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0479819385243445

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
31.258899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoromethyluracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02125

> <NAME>
5-(trifluoromethyl) uracil

> <UNII>
4U846R5P34

$$$$