71492799
  -OEChem-10051722423D

 43 45  0     0  0  0  0  0  0999 V2000
   -5.3132   -1.5646    0.3001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -0.6115   -1.5943 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -2.6495   -1.2198 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    2.4267    2.2320 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    3.1578    0.9694 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    2.2011    2.8614 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    0.3149    1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857   -2.5141    0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -1.5342    0.3472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -3.3059    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.6242   -0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    1.8374   -0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    3.1239   -0.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -1.2202    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -0.9206   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    0.7900    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    0.0201    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -1.6905   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.3197    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -2.0129    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -1.4237   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    2.1158    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -3.5653   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -2.4689    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -1.3610    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -0.0635    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    2.0296   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    1.0718   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    1.2489   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    2.3624   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    3.2623   -1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    0.3917    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.6556   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.9199    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -4.5662   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -3.4109    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -1.3703    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    0.3376   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    2.5013    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    0.1956   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    0.5206   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    2.5197   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    4.1459   -1.2497 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 26  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 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 38  1  0  0  0  0
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 19 34  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 41  1  0  0  0  0
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 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12207

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=CC=CC=N2)C=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-

> <INCHI_KEY>
OPAKEJZFFCECPN-XQRVVYSFSA-N

> <FORMULA>
C18H12F6N6O

> <MOLECULAR_WEIGHT>
442.325

> <EXACT_MASS>
442.097678008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32576645773162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyridin-2-yl)prop-2-enehydrazide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.308581598666667

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.021883520948244

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.438436447536791

> <JCHEM_PKA_STRONGEST_BASIC>
5.591941172074498

> <JCHEM_POLAR_SURFACE_AREA>
84.73

> <JCHEM_REFRACTIVITY>
122.16120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl}-N'-(pyridin-2-yl)prop-2-enehydrazide

> <JCHEM_VEBER_RULE>
0

$$$$