Mrv1909 11111921462D          

 19 20  0  0  0  0            999 V2000
    0.3738    2.3801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.2051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    2.3801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -0.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -0.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.6099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -0.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -2.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    1.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  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
  9 19  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08666

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC(NN=C2C(=N)N=NC2=N)=CC=C1

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

> <INCHI_KEY>
UWZUKULUSUBUOU-UHFFFAOYSA-N

> <FORMULA>
C10H7F3N6

> <MOLECULAR_WEIGHT>
268.203

> <EXACT_MASS>
268.068428738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.113600225960486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.4438968893333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8123964261157335

> <JCHEM_PKA_STRONGEST_BASIC>
2.72563317329442

> <JCHEM_POLAR_SURFACE_AREA>
96.81

> <JCHEM_REFRACTIVITY>
83.2844

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08666

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-imino-4-(3-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine

$$$$