627
  Mrv1909 07251917392D          

 10 10  0  0  0  0            999 V2000
    3.0793    1.1879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6502    1.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.2870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  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
  3 10  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DBMET02632

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1=CC=CC(=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

> <INCHI_KEY>
WWNNZCOKKKDOPX-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.136

> <EXACT_MASS>
137.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.401438455568746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyridin-1-ium-3-carboxylate

> <JCHEM_LOGP>
-3.5302120628050786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7829632948236522

> <JCHEM_POLAR_SURFACE_AREA>
44.01

> <JCHEM_REFRACTIVITY>
48.1498

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02632

> <NAME>
Trigonelline

> <UNII>
3NQ9N60I00

$$$$