Mrv0541 09211104412D          

 27 29  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -4.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -4.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -4.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -4.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D3487

> <SMILES>
BrC1=C2N=CC=NC2=CC=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)

> <INCHI_KEY>
InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79343675325133

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
291.011957992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10BrN5

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

> <JCHEM_LOGP>
1.3715845303333332

> <JCHEM_MASS>
292.135

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
68.4944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_TRADITIONAL_IUPAC>
brimonidine

$$$$