220420
  -OEChem-03092115053D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.0566   -0.5945    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    1.7044   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -1.8416   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    0.4665   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    0.5140    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    0.6101    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    1.7453   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -0.6694    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    1.7933   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -0.6213    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    0.6599    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -0.6777   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -0.6646    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -2.1352   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -0.2892   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    2.6752   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.6584    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    2.7630   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -1.5671    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    1.3719   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801   -0.1807    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -0.1820   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838   -2.2358   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.6490   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -2.6477    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    0.2721   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -1.1929    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    0.3226    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03291

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-3-15-11(14)9-4-6-10(7-5-9)12-8(2)13/h4-7H,3H2,1-2H3,(H,12,13)

> <INCHI_KEY>
NHLOBHNRBWKNIO-UHFFFAOYSA-N

> <FORMULA>
C11H13NO3

> <MOLECULAR_WEIGHT>
207.229

> <EXACT_MASS>
207.089543283

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6296134823135687e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
21.763648046294044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-acetamidobenzoate

> <JCHEM_LOGP>
1.5712411020000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.58010167755967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.417728296125519

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
57.694900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$