25263414
  -OEChem-10051721133D

 31 33  0     0  0  0  0  0  0999 V2000
    5.7119   -0.5004    0.5873 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244   -0.0976   -1.5082 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    1.5089   -0.0500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.7336   -0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -0.9576    0.5470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    1.3734   -0.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -2.0490   -0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.7925   -0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -0.1375    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -0.6745    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    1.1980    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.0168   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.9266    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -1.3078    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.2411   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.1102   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.0256    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    0.5232   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    3.4278    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    0.1912   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -2.0207   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -1.9087    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    1.7601    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -2.0225    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    0.7288   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -1.5289    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2326   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    3.8873   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    3.7892    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    3.7273    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -2.9310   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  2  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08008

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$