1086
  Mrv1909 03092120052D          

 15 15  0  0  0  0            999 V2000
    2.8279    1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -2.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -3.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  0  0  0  0
 13  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03291

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03291

> <NAME>
Acetylbenzocaine

$$$$