5570
  -OEChem-07251913393D

 17 17  0     0  0  0  0  0  0999 V2000
    2.3191    1.5263   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9002   -0.6555    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.5154   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.8705   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.1029   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.7661   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -1.4422   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    1.5613    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.2753    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.9342    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -0.9672    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -2.2420    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    2.4100   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.1816   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    1.8593    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.8222    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DBMET02632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$