Mrv1909 06272220132D          

 17 18  0  0  1  0            999 V2000
    0.4720   -1.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -1.3107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6154   -0.8982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01742

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1

> <INCHI_KEY>
SILRCGDPZGQJOQ-LBPRGKRZSA-N

> <FORMULA>
C14H20N2O

> <MOLECULAR_WEIGHT>
232.327

> <EXACT_MASS>
232.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9737545189101713

> <JCHEM_AVERAGE_POLARIZABILITY>
26.828609463342406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.8085719323333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.632812938293007

> <JCHEM_PKA_STRONGEST_BASIC>
8.56939890702977

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
71.02500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxyropivacaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01742

> <NAME>
PPX

> <CAS_NUMBER>
27262-40-4

> <UNII>
4A8HC6M4AL

$$$$