71481097
  -OEChem-10051722373D

 42 44  0     0  0  0  0  0  0999 V2000
   -5.3169   -1.5540    0.2997 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589   -0.6052   -1.5961 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -2.6431   -1.2168 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    2.4365    2.2287 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    3.1666    0.9629 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    2.2142    2.8563 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.3197    1.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -2.5115    0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -1.5304    0.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -3.3016    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    0.6242   -0.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    1.8382   -0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    3.1158   -0.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    1.2017   -2.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -1.2141    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.9130   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.7987    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    0.0275    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -1.6843   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    0.3285    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -2.0081    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -1.4159   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    2.1259    1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -3.5624    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -2.4676    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -1.3599    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -0.0613    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    2.0302   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    1.0900   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    3.2274   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.2873   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    0.3991    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -2.6504   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    0.9299    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -4.5640   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -3.4105    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569   -1.3702    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.3318   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    2.5033    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    0.2067   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    4.0983   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    2.3767   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 38  1  0  0  0  0
 12 28  1  0  0  0  0
 12 39  1  0  0  0  0
 13 28  2  0  0  0  0
 13 30  1  0  0  0  0
 14 29  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  2  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11942

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=NC=CN=C2)C=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-

> <INCHI_KEY>
DEVSOMFAQLZNKR-RJRFIUFISA-N

> <FORMULA>
C17H11F6N7O

> <MOLECULAR_WEIGHT>
443.313

> <EXACT_MASS>
443.09292698

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.607587965581615

> <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'-(pyrazin-2-yl)prop-2-enehydrazide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.0748144716666665

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.950288031022154

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.182111849408605

> <JCHEM_PKA_STRONGEST_BASIC>
1.3404857838702748

> <JCHEM_POLAR_SURFACE_AREA>
97.62

> <JCHEM_REFRACTIVITY>
120.00430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$