339
  Mrv1652305271900272D          

  9  9  0  0  0  0            999 V2000
    2.8075   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016404

> <DATABASE_NAME>
chemdb

> <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_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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059008881020116

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6749948862217917

> <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>
pyrazinamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyrazinamide

> <CAS>
98-96-4

> <SYNONYMS>
pyrazine-2-carboxamide

$$$$