4635111
  -OEChem-12122301063D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.6864   -1.1304   -0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    0.7459    1.0905 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.7478   -1.0902 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    0.9777    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -1.3944    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    2.0027   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.0855    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    0.0723   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.8990    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.5890    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.7675   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -2.6162   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    0.0152   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -1.7912   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    2.7884   -0.0002 H   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
  6 16  1  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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02885

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$