86345880
  -OEChem-12152013143D

 40 42  0     0  0  0  0  0  0999 V2000
    3.0690   -3.3424   -1.0555 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -3.3285    1.1132 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -3.2577    0.0315 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    2.8399   -0.0221 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    1.1991    1.0728 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    1.1815   -1.0959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    1.9903    0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    2.0228    0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    1.0659    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.9137   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078   -0.2920    0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.4181    1.1599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -2.3934   -1.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.8481    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -1.2793    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.7758   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.5091   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -0.5461    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.6185    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    1.6036    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.7701    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    1.4817   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    3.1218   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    1.9210    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    0.7679    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -0.5478   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197    0.8999    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -1.2151    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -1.1912   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -2.9421   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    2.5958   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.0715    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -1.1902    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    2.8806    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    4.1216   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -0.7975    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -0.7536   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639   -1.2038    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3226   -0.2962    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -3.9072   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 10 23  2  0  0  0  0
 11 27  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 28  2  0  0  0  0
 12 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  2  0  0  0  0
 14 17  2  0  0  0  0
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 19 33  1  0  0  0  0
 23 35  1  0  0  0  0
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 29 37  1  0  0  0  0
 30 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16153

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C(=C\N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C1=CN=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+

> <INCHI_KEY>
JFBAVWVBLRIWHM-AWNIVKPZSA-N

> <FORMULA>
C17H10F6N6O

> <MOLECULAR_WEIGHT>
428.298

> <EXACT_MASS>
428.082027944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.328679811374134e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
33.956570687834315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)prop-2-enamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.678953661666666

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.20527384665111

> <JCHEM_PKA_STRONGEST_BASIC>
1.082395779648162

> <JCHEM_POLAR_SURFACE_AREA>
99.58000000000001

> <JCHEM_REFRACTIVITY>
115.44040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$