91810633
  -OEChem-06272216163D

 38 39  0     1  0  0  0  0  0999 V2000
   -0.9266    1.0567   -1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -1.8956   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    1.0968   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.0415    0.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    0.0319    0.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7556   -1.3220   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -1.6656    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -0.5181   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.8062    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4183   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.1279    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -0.9870    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    1.4111    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -0.8189   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    1.5793   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -2.3691    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    2.6252    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    0.4643   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -0.0150    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -2.1104    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.3150   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -1.8575    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -2.5838   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -0.4395   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -0.7308    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168    0.7901    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    1.6189    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    1.1832   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -0.8354    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    2.5726   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -2.4579   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -3.1373   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -2.6094    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    2.9088   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    2.4836    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    3.4770    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368    0.6101   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -1.5835   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  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  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$