95014
  -OEChem-10051719473D

 20 21  0     0  0  0  0  0  0999 V2000
   -0.7053   -2.8080    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    2.3731   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -1.1556    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    0.1758   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.4065   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -0.5900   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    0.7647    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.9804   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    1.7324    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.1818   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.0134   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.3401    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.0337   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    2.7937    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.1012    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.8005    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    0.3854   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.3883   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    0.2935   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  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 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02041

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
HUDPLKWXRLNSPC-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O2

> <MOLECULAR_WEIGHT>
177.1601

> <EXACT_MASS>
177.053826483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0219930993539588

> <JCHEM_AVERAGE_POLARIZABILITY>
16.45705920802874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.7135605899999999

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.859844365456434

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.648108713817178

> <JCHEM_PKA_STRONGEST_BASIC>
2.152639973760058

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
47.315200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$