627
  Mrv1909 07251917372D          

 10 10  0  0  0  0            999 V2000
    3.8648   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    0.5692    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4359   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    1.3942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_ID>
DBMET02631

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C[N+]([O-])=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)

> <INCHI_KEY>
USSFUVKEHXDAPM-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.124

> <EXACT_MASS>
138.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.70379362511638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoylpyridin-1-ium-1-olate

> <JCHEM_LOGP>
-2.408096996333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.328672584543126

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6368319407176661

> <JCHEM_POLAR_SURFACE_AREA>
70.02999999999999

> <JCHEM_REFRACTIVITY>
36.2918

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02631

> <NAME>
Niacinamide N-oxide

> <UNII>
6UY6QXJ2DP

$$$$