Mrv1909 03052118152D          

 20 21  0  0  0  0            999 V2000
    0.0000    0.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.6592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -0.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
 12  1  1  0  0  0  0
  1 13  1  1  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
  2 19  1  1  0  0  0
  9 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02408

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C(=O)OC)(C1=CC=CC=C1)[C@@]1([H])CCCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO3/c1-18-14(17)13(10-6-3-2-4-7-10)11-8-5-9-12(16)15-11/h2-4,6-7,11,13H,5,8-9H2,1H3,(H,15,16)/t11-,13-/m1/s1

> <INCHI_KEY>
JZKMBVWUJRPNND-DGCLKSJQSA-N

> <FORMULA>
C14H17NO3

> <MOLECULAR_WEIGHT>
247.294

> <EXACT_MASS>
247.120843411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.1974398970309147e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
26.04162107960649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-[(2R)-6-oxopiperidin-2-yl]-2-phenylacetate

> <JCHEM_LOGP>
1.4624067883333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.348280989655315

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5419485329420073

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
66.75170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02408

> <NAME>
6-oxo-methylphenidate

$$$$