RJ1
  Mrv0541 02241214072D          

 18 18  0  0  0  0            999 V2000
   -2.2335   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -1.2434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    0.8191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    1.1211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -0.3078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    0.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  5 12  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08478

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC(=N)NC1=C(Cl)C=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)

> <INCHI_KEY>
InChIKey=IGFTZEOFHWPCDL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.14232635271202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
279.049857635

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9ClF3N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-[2-chloro-5-(trifluoromethyl)phenyl]methanimidamide

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.2079562729999997

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
279.649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.767490691745257

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
83.6849

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-carbamimidamido-N-[2-chloro-5-(trifluoromethyl)phenyl]methanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08478

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide

$$$$