Mrv0541 02231215562D          

 28 30  0  0  1  0            999 V2000
   -3.2012   -0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -1.0343    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    2.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    1.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    2.1011    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    1.2761    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5959    4.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8815    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    5.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    6.2261    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5959    6.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.8136    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0249    4.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  7 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
  9 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
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  4   3   1  20  -1  24  -1  27  -1
M  END
> <DATABASE_ID>
DB02063

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])c1ccc2nc(nc2c1)C1=CC(=CC(Br)=C1[O-])[C@@H](CC([O-])=O)C([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06280211398641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
442.999107161

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C18H12BrN4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(3-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-5-bromo-4-oxidophenyl)butanedioate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.7734295641982166

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
444.216

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.583714737740392

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0858829181787875

> <JCHEM_PKA_STRONGEST_BASIC>
10.7394566091969

> <JCHEM_POLAR_SURFACE_AREA>
180.71

> <JCHEM_REFRACTIVITY>
155.94580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}-5-bromo-4-oxidophenyl)butanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_16847

$$$$