10638
  -OEChem-09282315473D

 20 21  0     0  0  0  0  0  0999 V2000
    0.5189   -2.6829    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    1.5887   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.7738    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -0.6823   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.2159   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.3160   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.7946    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -0.1392   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -1.6782    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    0.6140   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    2.0849    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.1482   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    2.2580    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    2.9656    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    1.3038   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -2.6772    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -0.8852   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    3.2592    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -1.0313   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -2.1721   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18536

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2C(=O)NNC(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)

> <INCHI_KEY>
HWYHZTIRURJOHG-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O2

> <MOLECULAR_WEIGHT>
177.163

> <EXACT_MASS>
177.053826477

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.021676498782548

> <JCHEM_AVERAGE_POLARIZABILITY>
16.315641095605464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione

> <JCHEM_LOGP>
-0.06356058999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.205793821901214

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.210413757593857

> <JCHEM_PKA_STRONGEST_BASIC>
1.6158741989868919

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
47.3152

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
luminol

> <JCHEM_VEBER_RULE>
0

$$$$