24239
  -OEChem-10051723573D

 17 18  0     0  0  0  0  0  0999 V2000
   -3.4642    0.6669   -0.0023 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9651   -1.4709   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.3398   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -0.6077   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -0.2640   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0504   -0.5986    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.7273   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.9725    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    0.0591    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    1.7522    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    1.3988    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    0.6492   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.0232    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    2.7974   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    2.2086    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -2.3485   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    1.4578   -0.0013 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  6  1  0  0  0  0
  3 16  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
  7 10  1  0  0  0  0
  7 12  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 17  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB03100

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=N(=O)C1=CC2=NNC=C2C=C1

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

> <INCHI_KEY>
ORZRMRUXSPNQQL-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>
-2.959960128557257e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
14.59157393494443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-nitro-2H-indazole

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.5927410796666668

> <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>
12.472836850064414

> <JCHEM_PKA_STRONGEST_BASIC>
0.6089630999589996

> <JCHEM_POLAR_SURFACE_AREA>
74.5

> <JCHEM_REFRACTIVITY>
43.1483

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$