Mrv0541 02231219182D          

 10 10  0  0  0  0            999 V2000
   19.3162   -4.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7437   -5.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6018   -3.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1728   -5.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1728   -4.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6018   -4.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4583   -5.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8872   -4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8872   -5.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4583   -4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00415

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CNC(=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N3O2/c6-5(10)3-1-8-4(9)2-7-3/h1-2H,(H2,6,10)(H,8,9)

> <INCHI_KEY>
XENWQEOTDAQROM-UHFFFAOYSA-N

> <FORMULA>
C5H5N3O2

> <MOLECULAR_WEIGHT>
139.1121

> <EXACT_MASS>
139.038176419

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012265231368095441

> <JCHEM_AVERAGE_POLARIZABILITY>
12.050022777993188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-oxo-4,5-dihydropyrazine-2-carboxamide

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-1.4731802386666664

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.318802364826585

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910792430064816

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8219198403564614

> <JCHEM_POLAR_SURFACE_AREA>
84.55

> <JCHEM_REFRACTIVITY>
33.7088

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00415

> <NAME>
5-hydroxypyrazinamide

$$$$