Mrv0541 02231215532D          

 13 14  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   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  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  4 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB01997

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)c1cccc2c(Br)nnc12

> <INCHI_IDENTIFIER>
InChI=1S/C7H3BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H

> <INCHI_KEY>
InChIKey=CCYVFYFSJBZPAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.54740556915745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
239.940864002

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H3BrN3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-7-nitroindazole

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.7365150460000003

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
241.022

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1276844590201263

> <JCHEM_POLAR_SURFACE_AREA>
71.6

> <JCHEM_REFRACTIVITY>
51.2893

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-7-nitroindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Bromo-7-Nitroindazole

$$$$