Mrv0541 08221314092D          

 29 30  0  0  1  0            999 V2000
   -0.2415   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.4863    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    0.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0489   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4778   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  6  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 21  1  0  0  0  0
 18 28  1  6  0  0  0
 19 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000195

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.BrC1=C(NC2=NCCN2)C=CC2=C1N=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

> <INCHI_KEY>
QZHBYNSSDLTCRG-LREBCSMRSA-N

> <FORMULA>
C15H16BrN5O6

> <MOLECULAR_WEIGHT>
442.221

> <EXACT_MASS>
441.028395916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9539593560512223

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79284653548516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3715845303333332

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.31635216122091

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
68.4944

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000195

> <NAME>
Brimonidine tartrate

> <DRUG_DRUGBANK_ID>
DB00484

> <DRUG_NAME>
Brimonidine

> <CAS_NUMBER>
70359-46-5

> <UNII>
4S9CL2DY2H

$$$$