Mrv1909 06272220162D          

 18 19  0  0  1  0            999 V2000
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.8561    0.0000 O   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
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  2  0  0  0  0
 17 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03535

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O2/c1-9-6-7-12(17)10(2)13(9)16-14(18)11-5-3-4-8-15-11/h6-7,11,15,17H,3-5,8H2,1-2H3,(H,16,18)/t11-/m0/s1

> <INCHI_KEY>
CVZXIWSYOWTQAS-NSHDSACASA-N

> <FORMULA>
C14H20N2O2

> <MOLECULAR_WEIGHT>
248.326

> <EXACT_MASS>
248.152477892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9712118059267687

> <JCHEM_AVERAGE_POLARIZABILITY>
27.635652321544995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(3-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide

> <JCHEM_LOGP>
2.3339235272649694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.780786963472204

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.051685299528346

> <JCHEM_PKA_STRONGEST_BASIC>
8.542573721821187

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
73.00590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ropivacaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03535

> <NAME>
3-OH-PPX

> <UNII>
2HDS38BFC1

$$$$