21501
  -OEChem-02232018333D

 17 18  0     0  0  0  0  0  0999 V2000
    3.4652   -0.6736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9758    1.4664   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -0.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    0.5415   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    0.2611    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0636    0.6456    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    0.9801    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.7415   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    2.0276    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -2.7791   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -2.2058   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    2.4184   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -1.4852   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB04534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WSGURAYTCUVDQL-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$