141170
  -OEChem-03092111103D

 16 16  0     0  0  0  0  0  0999 V2000
    2.3606    1.0951   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.3146    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.0270    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -1.0660   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.3763    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    1.0074   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.7406   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -1.0138    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    2.1057    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -1.5802    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    1.9449   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.3815   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    1.1992    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -2.8258    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    2.0425   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DBMET03285

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$