24892800
  -OEChem-06272216013D

 47 48  0     1  0  0  0  0  0999 V2000
   -0.5529    0.3951   -1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865    0.6881   -0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    0.1174   -0.1018 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5362   -0.5873    0.5105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.7813    0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0186   -2.1995   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.4294    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -2.7817    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833   -1.8217   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    1.4615    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -0.2472   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122    2.4888   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    3.8941    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.2631    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.2791    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    1.0725    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -0.9595   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.3922    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -2.7193    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    2.1830    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    0.3762   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.8245    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -2.8608    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -2.1924   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    0.2120   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -0.4807    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -2.9573    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -3.7508   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -1.7615   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438   -2.2056    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.4986    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    1.7753    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    2.4668   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    2.2706   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -1.4015    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    4.1843    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    4.6159   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    3.9631    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -1.7432   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    2.4326   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.9778    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -2.9347   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -3.3816   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    2.3865   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.9701    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    3.1095    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    1.6559   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  1  0  0  0  0
  2 47  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03532

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O2/c1-4-8-19-9-6-5-7-15(19)17(21)18-16-12(2)10-14(20)11-13(16)3/h10-11,15,20H,4-9H2,1-3H3,(H,18,21)/t15-/m0/s1

> <INCHI_KEY>
BWDXZCNWLNJBBI-HNNXBMFYSA-N

> <FORMULA>
C17H26N2O2

> <MOLECULAR_WEIGHT>
290.407

> <EXACT_MASS>
290.199428085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8471392413794997

> <JCHEM_AVERAGE_POLARIZABILITY>
33.53452055706054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(4-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide

> <JCHEM_LOGP>
3.661689195645643

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.664708426393533

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.688869418870834

> <JCHEM_PKA_STRONGEST_BASIC>
7.750631072939041

> <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

$$$$