Mrv1909 02232023332D          

 12 13  0  0  0  0            999 V2000
    0.7899    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -1.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.4119    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0904    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    1.2526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_ID>
DB04534

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC=C2NN=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)

> <INCHI_KEY>
WSGURAYTCUVDQL-UHFFFAOYSA-N

> <FORMULA>
C7H5N3O2

> <MOLECULAR_WEIGHT>
163.1335

> <EXACT_MASS>
163.038176419

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00029317281635722137

> <JCHEM_AVERAGE_POLARIZABILITY>
14.536614668525361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitro-1H-indazole

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.2362918776666667

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.531044092594698

> <JCHEM_PKA_STRONGEST_BASIC>
1.06175512803451

> <JCHEM_POLAR_SURFACE_AREA>
71.82

> <JCHEM_REFRACTIVITY>
42.393600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04534

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Nitroindazole

> <SYNONYMS>
5-Nitro-1H-indazole

$$$$