484
  Mrv0541 02231214432D          

 17 19  0  0  0  0            999 V2000
    5.0992   -1.2518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -0.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511    1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00484

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12

> <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>
XYLJNLCSTIOKRM-UHFFFAOYSA-N

> <FORMULA>
C11H10BrN5

> <MOLECULAR_WEIGHT>
292.135

> <EXACT_MASS>
291.011957992

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9539593560512221

> <JCHEM_AVERAGE_POLARIZABILITY>
25.743934063999156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00484

> <SECONDARY_ACCESSION_NUMBERS>
APRD00034

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Brimonidine

> <SYNONYMS>
5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline; Brimonidina; Brimonidine; Brimonidinum; Bromoxidine

> <PRODUCTS>
Alphagan; Alphagan P; Apo-brimonidine; Apo-brimonidine-timop; BRIMONIDINE TARTRATE and TIMOLOL MALEATE; Brim-Dor PF; Brimonidine; Brimonidine Ophthalmic; Brimonidine P; Brimonidine Tartrate; Brimonidine Tartrate 0.25% / Ivermectin 1% / Metronidazole 1% / Niacinamide 4%; Brimonidine Tartrate 0.25% / Potassium Azeloyl Diglycinate 8%; Brimonidine Tartrate Ophthalmic Solution; Brimonidine Tartrate Ophthalmic Solution 0.2%; Brimonidine Tartrate Ophthalmic Solution, 0.2%; Brimonidine Tartrate and Timolol Maleate; Brimonidine Tartrate ophthalmic solution, 0.15%; Brimonidine Tartrate/Timolol Maleate; Brimonidine Tartrate/Timolol Maleate Ophthalmic Solution; Brimonidine tartrate; Brimonidine tartrate and Timolol maleate; Combigan; Dom-brimonidine; Jamp Brimonidine/timolol; Jamp-brimonidine; LUMIFY Redness Reliever Eye Drops; Lumify; Med-brimonidine; Mirvaso; Onreltea; PMS-brimonidine; Ratio-brimonidine; Riva-brimonidine; Sandoz Brimonidine; Sandoz Brimonidine / Timolol; Simbrinza; Tim-Brim-Dor PF; Tim-Brim-Dor-Lat

> <SALTS>
Brimonidine tartrate

$$$$