3275
  -OEChem-10061700323D

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   -0.0410   -0.6304   -1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    1.8964    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    1.0171   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    3.0271   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    2.3697    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -0.3704   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -0.8378   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.6261   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -2.2352   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -2.1914   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    3.8823   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    3.2358    2.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.2114   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.9535   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -3.2701    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -3.1824    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -4.2612    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -4.2174    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.8002   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    1.4094    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425    1.1030   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987    1.7120    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084    1.5588    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.4068   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.8956   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    3.6364   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    2.6504   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.8868    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.5129    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -0.3302    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -0.8236   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -1.5034   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8905    4.4048   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    4.6671   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    2.7653    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    4.2330    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    3.3808    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -3.3431    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -3.1672    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -5.0698    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    0.4440   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    1.5310    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -4.9909    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB13845

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3

> <INCHI_KEY>
OEGDFSLNGABBKJ-UHFFFAOYSA-N

> <FORMULA>
C21H27NO2

> <MOLECULAR_WEIGHT>
325.452

> <EXACT_MASS>
325.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46332119532727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[2-(diethylamino)ethoxy]phenyl}-3-phenylpropan-1-one

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.384390985333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33456886538144

> <JCHEM_PKA_STRONGEST_BASIC>
8.534677844353093

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
99.76319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etafenona

> <JCHEM_VEBER_RULE>
1

$$$$