11840992
  -OEChem-11111916393D

 26 27  0     0  0  0  0  0  0999 V2000
   -3.3706    2.2510    0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007    2.0558    1.0814 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.0326   -1.0930 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.2161    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.0311   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    0.1925    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618    1.2968    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -2.1202   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.9405    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    0.0931    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -0.7482   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.4497    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -2.1324    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    1.5791   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -1.8339    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826   -2.6751    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -0.3959    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.8861   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.0473    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    0.1865    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -2.8200    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.7908   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -2.2569    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -3.7529    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -2.1719   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    2.8696    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 25  1  0  0  0  0
  9 19  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08671

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC=CC=C1NN=C1C(=N)N=NC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14-16H

> <INCHI_KEY>
AXVCAYVDTZRQAC-UHFFFAOYSA-N

> <FORMULA>
C10H7F3N6

> <MOLECULAR_WEIGHT>
268.203

> <EXACT_MASS>
268.068428738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.930137958693198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-4,5-dihydro-3H-pyrazole-3,5-diimine

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.4438968893333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.872002256983624

> <JCHEM_PKA_STRONGEST_BASIC>
2.9426105138102647

> <JCHEM_POLAR_SURFACE_AREA>
96.81

> <JCHEM_REFRACTIVITY>
83.2844

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

$$$$