127151
  -OEChem-09202116493D

 46 48  0     1  0  0  0  0  0999 V2000
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   -0.0777   -0.7826   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.3732   -1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -2.5871    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -0.6388    0.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8413   -0.1807    0.7870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3628   -2.1658    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -2.0529   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.5359   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    1.3218    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.0805    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    1.9116   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -1.0495    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    3.4676    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    3.2986   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -0.4678   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    4.0766    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -1.9088    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -0.7479    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -2.1888    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -1.6084    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.0072   -2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    0.5501   -3.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -0.1918    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -0.4944    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.5366    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -2.6315   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -2.4958   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -2.3316   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -0.0591   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -0.1480   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -3.6053    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.6161    2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.3338   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    4.0734    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    3.7735   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    5.1567    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -2.3881    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -0.2971   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -2.8624    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0217   -1.0993   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    0.3998   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
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  8  9  1  0  0  0  0
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 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CNCCO1)[C@H](OC1=CC=CC=C1OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1

> <INCHI_KEY>
CBQGYUDMJHNJBX-RTBURBONSA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.397

> <EXACT_MASS>
313.167793605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8905660813058116

> <JCHEM_AVERAGE_POLARIZABILITY>
34.492682213439885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.27581463

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.910514199220149

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reboxetine

> <JCHEM_VEBER_RULE>
1

$$$$