71748964
  -OEChem-06272216153D

 38 39  0     1  0  0  0  0  0999 V2000
   -0.9051    1.0226   -1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    0.0745   -0.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    1.2105   -0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -0.1923    0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    0.0682    0.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9174   -1.2339   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -1.4781    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201   -0.2532   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    1.0131    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    0.3658   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -0.1247    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -1.2960    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.1138    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.2292   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    1.1808    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    0.0091   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -2.6375    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    2.3863    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -0.0112    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.0806    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -1.2035   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   -1.6950    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -2.3552   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -0.1388   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2267   -0.3993    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    0.9709    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    1.8820    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    1.3239   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -0.9822    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -2.1400   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    2.1417    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -2.8559    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.6786   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.4385   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    2.7267   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    2.2876    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.1808    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -0.8280   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PNGZGTQKSFXTPA-LBPRGKRZSA-N/SDF?record_type=3d

> <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

$$$$