62278
  -OEChem-10051719353D

 54 56  0     1  0  0  0  0  0999 V2000
    3.1199    1.6910    0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -2.9626    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -0.1892   -0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -0.7480   -0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.0665   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.4991   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -0.5454    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.7431   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.7892    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.3862   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    0.2893    0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3963    0.6585    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -1.7423    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.0942    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -1.1984    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    1.2440    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    1.2878   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -1.0096    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    1.0241   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -2.2981    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    2.5862    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.6301   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    3.2794    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -1.1892    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    0.8445   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -0.2622   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -2.1586   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.5838   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.9482   -2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.0283    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    0.5336    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.2639   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.8198   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -0.3423    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.8671    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.0685   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -1.4542   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.1002    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.5719    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.5995   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.7050    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.7833   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    2.0770    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -1.7381    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375    1.8855   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4900   -1.8644    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3036   -2.9239    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -2.9461   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361    3.0907    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    3.1688   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    4.3241    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470   -2.0513    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599    1.5642   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -0.4027   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
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 17 22  2  0  0  0  0
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 18 24  1  0  0  0  0
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 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01453

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3

> <INCHI_KEY>
JEFVHLMGRUJLET-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.4699

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.950115705364454

> <JCHEM_AVERAGE_POLARIZABILITY>
40.70644186714287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.8965024013333327

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.111603636748313

> <JCHEM_PKA_STRONGEST_BASIC>
8.27979862857379

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
104.69000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$