Mrv1909 09202120492D          

 24 26  0  0  0  0            999 V2000
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    0.3332   -0.0339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3332   -2.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0405   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7568    1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4822    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7750   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
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 20 19  1  0  0  0  0
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 22 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00234

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00234

> <SECONDARY_ACCESSION_NUMBERS>
APRD00198

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetina; Reboxetine

> <INTERNATIONAL_BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <SALTS>
Reboxetine mesilate

$$$$