Mrv0541 02231217462D          

 24 26  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 O   0  5  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  1  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
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  3   3   1  18  -1  24  -1
M  END
> <DATABASE_ID>
DB04563

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])c1ccc2nc(cc2c1)C1=CC(CC([O-])=O)=CC(Br)=C1[O-]

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70909919957546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
385.006203912

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C17H12BrN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-{5-[amino(iminiumyl)methyl]indol-2-yl}-5-bromo-4-oxidophenyl)acetate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.190550331701147

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
386.199

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.324915656669773

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1816760449447017

> <JCHEM_PKA_STRONGEST_BASIC>
11.153881101052754

> <JCHEM_POLAR_SURFACE_AREA>
127.69

> <JCHEM_REFRACTIVITY>
125.17169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-{5-[amino(iminio)methyl]indol-2-yl}-5-bromo-4-oxidophenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04563

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_9678

$$$$