Mrv2104 02072310432D          

 10 10  0  0  0  0            999 V2000
   21.6792  -14.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227  -16.1704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.3937  -12.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227  -15.3454    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3937  -13.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1083  -14.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1083  -14.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5372  -14.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227  -13.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5372  -14.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
PHUB002559

> <DATABASE_NAME>
phytohub

> <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>
138.126

> <EXACT_MASS>
138.042927441

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.689339897612221e-06

> <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

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-2.408096996333333

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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

> <ALOGPS_SOLUBILITY>
3.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-pyridinecarboxamide, 1-oxide

> <JCHEM_VEBER_RULE>
0

$$$$