124716
  -OEChem-10051722043D

 60 62  0     0  0  0  0  0  0999 V2000
    2.3141   -1.3965    2.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -2.5453   -1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    0.0845    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -0.4142   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -0.7054    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    0.5667    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -1.1261   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.4469    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -1.1909   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -1.8379    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.0248    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.9226   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -1.3809   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    0.2802   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785   -0.9083   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.9098   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.2164    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    0.2436   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -2.3932    3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550   -1.9816   -2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    3.1904   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    2.4972    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0117   -0.9594   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651    1.4124   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    3.4842    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702   -0.9934   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237    1.3782    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0261    0.1752    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    0.8449    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    1.4273    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -0.4133   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.1041   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -0.2785    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.4208    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.4292   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -2.0184    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.0906    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -2.7589    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    0.8087    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341   -0.9254    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    1.2551   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -0.4584   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.0470   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -0.6151   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    1.6910   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4569    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -1.9917    4.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -3.2886    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -2.6446    3.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3031   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -2.8625   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335   -1.5992   -2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    3.9587   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    2.7253    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6259    4.4811    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171   -1.9301   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8346    2.2881    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0839    0.1485    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09179

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3

> <INCHI_KEY>
GARXJOUQUSNOGK-UHFFFAOYSA-N

> <FORMULA>
C24H32N2O2

> <MOLECULAR_WEIGHT>
380.532

> <EXACT_MASS>
380.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.37842883787008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.692291753666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.85469976940349

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
114.41560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(methoxymethyl)-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <JCHEM_VEBER_RULE>
1

$$$$