134304734
  -OEChem-09182311303D

 36 39  0     0  0  0  0  0  0999 V2000
   -0.7548   -2.7249   -1.1339 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -0.5347   -0.8668 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -1.3762    1.0872 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -2.1195   -0.6635 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    2.8131    0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.4026   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    2.2206   -0.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.0680   -0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    1.9726    0.7737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    1.2446    0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    0.6167   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    1.8529   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -0.4334   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    1.4018    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    2.5863    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -1.5405   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953    3.8724    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    1.1341    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    3.4827    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -2.6441   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -1.4653    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    0.0332    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -3.6727    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.4939    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -3.5977    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697   -0.9627   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -0.8298   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    0.0000   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    3.3801    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    4.7757    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587    4.0492    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -0.6109    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -4.5317    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502   -2.4354    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    1.6340    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -4.3985    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 22  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18315

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC=C1CC1=NC(=CN2C=CN=C12)C1=NC(=NN1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H10F4N6/c17-10-4-2-1-3-9(10)7-11-14-21-5-6-26(14)8-12(22-11)13-23-15(25-24-13)16(18,19)20/h1-6,8H,7H2,(H,23,24,25)

> <INCHI_KEY>
GTKNNCQKFKGSHR-UHFFFAOYSA-N

> <FORMULA>
C16H10F4N6

> <MOLECULAR_WEIGHT>
362.292

> <EXACT_MASS>
362.090306998

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0110864937503827

> <JCHEM_AVERAGE_POLARIZABILITY>
31.634936904700666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl}-3-(trifluoromethyl)-1H-1,2,4-triazole

> <JCHEM_LOGP>
3.541072026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.567011750507614

> <JCHEM_PKA_STRONGEST_BASIC>
2.6481378386655474

> <JCHEM_POLAR_SURFACE_AREA>
71.75999999999999

> <JCHEM_REFRACTIVITY>
96.53500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl}-5-(trifluoromethyl)-2H-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

$$$$