62279
  -OEChem-10051719373D

 57 59  0     1  0  0  0  0  0999 V2000
    3.8168    2.2120    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    1.6419   -0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    2.3783    0.3997 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7109    0.2882    0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    1.3426    0.4166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1021    1.8559   -0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7003    0.8483    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    2.8666   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    1.8959    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    2.5056   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.3879   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    1.0425    0.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2400   -1.0953    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    0.5339   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.0169    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374   -0.7180   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.6238   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -1.7621    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927   -0.4000   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -1.3288    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    0.4464   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -2.9447   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -3.0830    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -3.6742    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -2.2743   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454   -0.4992   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   -1.8595   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    2.1742    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536    1.0183   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    0.6231    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -0.0606    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    3.7770   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    3.1924   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    2.7653    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    1.5477    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    3.2940   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    2.9599   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.7687   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    1.8188   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.4765   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.6278    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -1.2974   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -1.3278    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -1.0622   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -1.3091    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    2.8664    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9616   -1.3237   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792    0.2012   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555    0.1605    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -1.6613    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.4984   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -3.4056   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -3.6518    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -4.7029    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -3.3336   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992   -0.1766   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -2.5957   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 46  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  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 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 20 25  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01570

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3

> <INCHI_KEY>
FRPRNNRJTCONEC-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O2

> <MOLECULAR_WEIGHT>
366.4965

> <EXACT_MASS>
366.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9751821188164426

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37304495940985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(2-hydroxy-2-phenylethyl)-3-methylpiperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.3758259606666647

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11160340207499

> <JCHEM_PKA_STRONGEST_BASIC>
8.594291996619226

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
109.10640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$