Mrv0541 02231217442D          

 12 13  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  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 N   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
  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
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB04534

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)c1ccc2nncc2c1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.09000147323167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.030351387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitroindazole

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.7622404063333337

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
162.1256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0289884812910164

> <JCHEM_POLAR_SURFACE_AREA>
71.6

> <JCHEM_REFRACTIVITY>
42.824299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nitroindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Nitroindazole

$$$$