J5Z
  Mrv0541 02241213472D          

 21 23  0  0  0  0            999 V2000
   -0.9435   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    2.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    2.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.2834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -2.5854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -1.1564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  2  1  0  0  0  0
  4 17  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6 18  2  0  0  0  0
  7  5  1  0  0  0  0
  8 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12  1  2  0  0  0  0
 13  4  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 15 16  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08008

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=NC=NN2C(NC2=CC=C(C=C2)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3

> <INCHI_KEY>
LRHHXKBKRNNFRV-UHFFFAOYSA-N

> <FORMULA>
C13H10F3N5

> <MOLECULAR_WEIGHT>
293.2472

> <EXACT_MASS>
293.08882996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.7348745597551894e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
26.305540574917778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.750988027

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.0961922409462

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22144486687380519

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
81.90960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08008

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

$$$$