Mrv1909 11111921482D          

 24 24  0  0  0  0            999 V2000
    1.9524   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  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
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08478

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(\N=C(N([H])[H])N([H])[H])=N/C1=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>
IGFTZEOFHWPCDL-UHFFFAOYSA-N

> <FORMULA>
C9H9ClF3N5

> <MOLECULAR_WEIGHT>
279.649

> <EXACT_MASS>
279.049857635

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.993841724421245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N''-[2-chloro-5-(trifluoromethyl)phenyl]-N-(diaminomethylidene)guanidine

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.633238827

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.06986656922235

> <JCHEM_PKA_STRONGEST_BASIC>
9.651101010652077

> <JCHEM_POLAR_SURFACE_AREA>
102.77999999999999

> <JCHEM_REFRACTIVITY>
63.33269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08478

> <DRUG_GROUPS>
experimental

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

> <SYNONYMS>
2-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylene)guanidine

$$$$