Mrv1652312081619482D          

 15 15  0  0  0  0            999 V2000
   -1.4289    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6922    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.7828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001700

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC1=C(NC2=NCCN2)C(Br)=CC=C1

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

> <INCHI_KEY>
SDXVSIWCVTYYQN-UHFFFAOYSA-N

> <FORMULA>
C9H10BrClFN3

> <MOLECULAR_WEIGHT>
294.55

> <EXACT_MASS>
292.973066

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.066337401733435

> <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 hydrochloride

> <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>
57.318400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
romifidine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001700

> <NAME>
Romifidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11543

> <DRUG_NAME>
Romifidine

> <CAS_NUMBER>
65896-14-2

> <UNII>
98LQ6RS0TA

$$$$