Mrv1533005111513522D          

 11 11  0  0  0  0            999 V2000
   26.5035  -17.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5035  -18.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2180  -19.2329    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.9325  -18.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9325  -17.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2180  -17.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6580  -19.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7890  -17.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0845  -17.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7890  -16.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2180  -20.0578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  CHG  2   3   1  11  -1
M  END
> <DATABASE_ID>
DB09055

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB09055

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acipimox

> <SYNONYMS>
Acipimox

> <INTERNATIONAL_BRANDS>
Acipicap

$$$$