71969
  -OEChem-10051722143D

 23 24  0     0  0  0  0  0  0999 V2000
   -1.9814   -2.8880    0.2151 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.8326   -0.4947 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.8446   -0.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -0.9113   -0.3276 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    0.4475    0.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.2368   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.6435    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.4117   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.2747   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -0.9950    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    1.1225   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -0.3308    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.7867   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    1.0602    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    0.3615   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.9848    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    0.3648    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    1.7003    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -1.5027   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.8376   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.8795    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    2.8696   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    1.5775    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KDPNLRQZHDJRFU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$