Mrv1909 06272219592D          

 21 22  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    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.6187    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
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.6187    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   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.4438    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    0.6187    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    0.6187    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    1.8562    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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 13  2  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00269

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C(O)=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/t14-/m0/s1

> <INCHI_KEY>
IXOVDWXTIIYVOJ-AWEZNQCLSA-N

> <FORMULA>
C17H26N2O2

> <MOLECULAR_WEIGHT>
290.407

> <EXACT_MASS>
290.199428085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000013231140961

> <JCHEM_AVERAGE_POLARIZABILITY>
33.40165796366601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(3-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide

> <JCHEM_LOGP>
3.767384897666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.771174829468961

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.039251230820843

> <JCHEM_PKA_STRONGEST_BASIC>
7.714649800387705

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
87.5732

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxyropivacaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00269

> <NAME>
3-hydroxyropivacaine

$$$$