Mrv1909 06272220152D          

 18 19  0  0  1  0            999 V2000
    0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.6186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03534

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(O)=CC(C)=C1NC(=O)[C@@H]1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O2/c1-9-7-11(17)8-10(2)13(9)16-14(18)12-5-3-4-6-15-12/h7-8,12,15,17H,3-6H2,1-2H3,(H,16,18)/t12-/m0/s1

> <INCHI_KEY>
PNGZGTQKSFXTPA-LBPRGKRZSA-N

> <FORMULA>
C14H20N2O2

> <MOLECULAR_WEIGHT>
248.326

> <EXACT_MASS>
248.152477892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9705330242543306

> <JCHEM_AVERAGE_POLARIZABILITY>
27.769761015235225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(4-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide

> <JCHEM_LOGP>
2.2819172812050232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.67905190720345

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.720533119103846

> <JCHEM_PKA_STRONGEST_BASIC>
8.550163757926146

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
73.0059

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxyropivacaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03534

> <NAME>
4-OH-PPX

> <UNII>
R35123T446

$$$$