5899
  -OEChem-07171818413D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.4095   -1.5088   -0.0009 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    0.3782    1.0907 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    0.3802   -1.0891 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    2.1346   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -0.1425   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.0084    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -1.3292   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.2414    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.0777    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.3525   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -0.2475   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.1574    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -2.3452   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    1.8904    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -2.2194   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02125

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$