Mrv0541 02231216322D          

 12 12  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02885

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=NC(=N)C(=C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2

> <INCHI_KEY>
InChIKey=YKFRUALXTUDSBW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.628844280357862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
175.035731758

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4F3N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylidene-2-(trifluoromethyl)-4,5-dihydropyrimidin-4-imine

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.5608429873333334

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
175.1113

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4279220049373835

> <JCHEM_POLAR_SURFACE_AREA>
48.57

> <JCHEM_REFRACTIVITY>
46.5248

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylidene-2-(trifluoromethyl)pyrimidin-4-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02885

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine

$$$$