545
  Mrv1909 03092116102D          

  8  8  0  0  0  0            999 V2000
    3.0791    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DBMET03285

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c1-7-4-2-3-6(8)5-7/h2-5H,1H3/p+1

> <INCHI_KEY>
FZVAZYLFYPULKX-UHFFFAOYSA-O

> <FORMULA>
C6H8NO

> <MOLECULAR_WEIGHT>
110.135

> <EXACT_MASS>
110.060040302

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00788337408809725

> <JCHEM_AVERAGE_POLARIZABILITY>
11.664336455034931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.491360292471745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9001494079261505

> <JCHEM_PKA_STRONGEST_BASIC>
-7.71492370862132

> <JCHEM_POLAR_SURFACE_AREA>
24.11

> <JCHEM_REFRACTIVITY>
32.0374

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET03285

> <NAME>
3-hydroxy-N-methyl-pyridinium

$$$$