Mrv1909 11111921392D          

 19 20  0  0  0  0            999 V2000
    0.7311    0.9694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    1.7945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.9694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    1.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    0.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    1.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.1911    0.0000 C   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
  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 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
 13 16  1  0  0  0  0
 15 16  2  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

> <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

> <DRUGBANK_ID>
DB08671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Imino-4-(2-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine

$$$$