204163
  -OEChem-10051723323D

 42 43  0     1  0  0  0  0  0999 V2000
    0.8401    1.1884    0.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    0.7906   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    0.5971    0.0416 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3005    0.4318    0.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9461    1.1692   -0.7700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3421    0.3983    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    0.5789   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -0.1761    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -0.9668    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    2.6937   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609    0.0830   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.6528    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -1.5401   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    1.2855   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.9219    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.8090   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    2.1066    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -3.5000   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    2.2438   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    1.0676   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.4139    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -0.1716    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.1788   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -0.4397   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -1.2354    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.1275    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    3.1581   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    2.9497    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    3.1664   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960    0.6879   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    0.1443    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.9593   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -1.2175    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.0453   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -3.4587    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -3.2556   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    3.1008    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.6188    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -4.4867   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.7341   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    2.8409    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    1.2631   -0.5891 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
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 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>
DB13160

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)O[C@]1(CCN(C)C[C@H]1C)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-CJNGLKHVSA-N

> <FORMULA>
C16H23NO2

> <MOLECULAR_WEIGHT>
261.365

> <EXACT_MASS>
261.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.825699991939075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-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>
29.54

> <JCHEM_REFRACTIVITY>
76.40940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prodine

> <JCHEM_VEBER_RULE>
1

$$$$