5284516
  -OEChem-10051719363D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.3733    0.9776    0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    1.8576   -0.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.7256   -0.3279 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3454   -0.3145    0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1838   -1.3224    0.9412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0465   -0.0987   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -0.8738    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.2777   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -0.6968    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -2.7713    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681   -0.3704   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -0.8256   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647   -0.9153    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.9738    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -1.1743   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -1.2639    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    3.2519    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -1.3934   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    4.4074    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -1.3098    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -1.0326   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    0.6481   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.6209    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.0686    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    1.2749   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    0.3396   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -3.4331    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -2.8802   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -3.1443    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200    0.5868    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -1.1442    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -0.3043   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -0.6737   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.8074    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -1.2767   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.4317    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    3.5016    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    3.0793    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -1.6643   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    4.6081   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    5.3167    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    4.1865    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
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 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01473

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C)CN(C)CC[C@]1(OC(=O)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1

> <INCHI_KEY>
UVAZQQHAVMNMHE-CZUORRHYSA-N

> <FORMULA>
C16H23NO2

> <MOLECULAR_WEIGHT>
261.365

> <EXACT_MASS>
261.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.00012266761184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-1,3-dimethyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.7774557059999987

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.898816971383985

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
76.40939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-1,3-dimethyl-4-phenylpiperidin-4-yl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$