Mrv2304 12122306062D          

 12 12  0  0  0  0            999 V2000
    2.0076   -1.1360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.0090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -1.4380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -0.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -0.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  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>
YKFRUALXTUDSBW-UHFFFAOYSA-N

> <FORMULA>
C6H4F3N3

> <MOLECULAR_WEIGHT>
175.1113

> <EXACT_MASS>
175.035731758

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9883323486354088

> <JCHEM_AVERAGE_POLARIZABILITY>
12.628637369807464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.5608429873333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9279970206954709

> <JCHEM_POLAR_SURFACE_AREA>
48.57

> <JCHEM_REFRACTIVITY>
46.5248

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02885

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Imino-5-methidyl-2-trifluoromethylpyrimidine

$$$$