7I2
  Mrv0541 02231216402D          

 15 16  0  0  0  0            999 V2000
   -0.6063   -0.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    0.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.5609    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6073   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -1.9734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9162    0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    0.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_ID>
DB03065

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)N1C=C2C=CC=C(C2=N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N5O2/c9-8(10)12-4-5-2-1-3-6(13(14)15)7(5)11-12/h1-4H,(H3,9,10)

> <INCHI_KEY>
GFYAZUABYOOPCN-UHFFFAOYSA-N

> <FORMULA>
C8H7N5O2

> <MOLECULAR_WEIGHT>
205.1735

> <EXACT_MASS>
205.059974493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8069810659549951

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89312154086251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-nitro-2H-indazole-2-carboximidamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.7063661686666669

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.621263432507283

> <JCHEM_POLAR_SURFACE_AREA>
110.83

> <JCHEM_REFRACTIVITY>
73.3001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03065

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00312

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Nitroindazole-2-Carboxamidine

$$$$