Mrv1909 03052118192D          

 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
    2.1435    1.4842    0.0000 C   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
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03284

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C(=O)OCC)(C1=CC=CC=C1)[C@@]1([H])CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3/t13-,14-/m1/s1

> <INCHI_KEY>
AIVSIRYZIBXTMM-ZIAGYGMSSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.338

> <EXACT_MASS>
247.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9919154484338717

> <JCHEM_AVERAGE_POLARIZABILITY>
28.169956266517943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate

> <JCHEM_LOGP>
2.611743036333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.088818718700658

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.47680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET03284

> <NAME>
Ethylphenidate

> <UNII>
984DG861KD

$$$$