Mrv1572001271616182D          

 14 15  0  0  0  0            999 V2000
    4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11543

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=CC(Br)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)

> <INCHI_KEY>
KDPNLRQZHDJRFU-UHFFFAOYSA-N

> <FORMULA>
C9H9BrFN3

> <MOLECULAR_WEIGHT>
258.094

> <EXACT_MASS>
256.996388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.056671021900218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-bromo-6-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.1884539126666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.056384555106865

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
57.3184

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
romifidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11543

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Romifidine

> <SYNONYMS>
Romifidine

> <INTERNATIONAL_BRANDS>
Sedivet

> <SALTS>
Romifidine hydrochloride

$$$$