5310993
  -OEChem-10051722013D

 17 17  0     0  0  0  0  0  0999 V2000
    2.1652    1.8011    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9978   -1.0033   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    1.2661    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    0.8177   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4489   -1.3210    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -0.4822   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    1.0434   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.0385    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.5145    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -0.7363    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    0.1676    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    2.0823   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -2.5542    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -1.8084   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -0.2943   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3074    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -0.8508   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_ID>
DB09055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=[N+]([O-])C=C(N=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)

> <INCHI_KEY>
DJQOOSBJCLSSEY-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O3

> <MOLECULAR_WEIGHT>
154.125

> <EXACT_MASS>
154.037842061

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.82590873277935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carboxy-2-methylpyrazin-1-ium-1-olate

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.521175933019461

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.0995479403513535

> <JCHEM_PKA_STRONGEST_BASIC>
3.7088938503300706

> <JCHEM_POLAR_SURFACE_AREA>
77.13

> <JCHEM_REFRACTIVITY>
36.7817

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acipimox

> <JCHEM_VEBER_RULE>
0

$$$$