1893
  -OEChem-10061700023D

 17 18  0     0  0  0  0  0  0999 V2000
   -3.1888    0.0380   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.8062   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -1.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -1.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843   -0.5554    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.3305    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.2158    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -0.4939   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    2.4804   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -2.4702    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    2.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -0.3086   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    3.4962   -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  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB02207

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=N(=O)C1=CC=CC2=CNN=C12

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

> <INCHI_KEY>
PQCAUHUKTBHUSA-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>
-0.0005963185970766822

> <JCHEM_AVERAGE_POLARIZABILITY>
14.48708000493242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.5927410796666668

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.224168955799481

> <JCHEM_PKA_STRONGEST_BASIC>
0.10892205269204827

> <JCHEM_POLAR_SURFACE_AREA>
74.5

> <JCHEM_REFRACTIVITY>
43.1483

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$