1046
  -OEChem-10051719123D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.3259    1.1655   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.1915   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    1.1509    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -1.1264    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.0334    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.1839    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.0827    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -1.2245   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -0.0741   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    2.1765    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -2.2084   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.1015   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -2.0217    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -1.1465   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00339

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=NC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)

> <INCHI_KEY>
IPEHBUMCGVEMRF-UHFFFAOYSA-N

> <FORMULA>
C5H5N3O

> <MOLECULAR_WEIGHT>
123.1127

> <EXACT_MASS>
123.043261797

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.631523212610725e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
11.12950215412805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrazine-2-carboxamide

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.2256084179999998

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059008881045251

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5516975420699695

> <JCHEM_POLAR_SURFACE_AREA>
68.87

> <JCHEM_REFRACTIVITY>
30.450599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$