72661
  -OEChem-07251913373D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.5763    1.5408   -0.0031 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8699   -0.6959   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    0.6008   -0.0013 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3569    1.5391    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.1313    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.8860    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -1.4572    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -1.7557    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.7199   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1934    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    1.9474   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -2.2762    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -2.7882    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -0.8694   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    2.3191    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    1.7949   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DBMET02631

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$