Mrv1572004021620512D          

 20 20  0  0  0  0            999 V2000
   -2.8868    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    1.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    0.6231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7268    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    1.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -0.1490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001207

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCC[C@@H](OC1=C(C)C=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1

> <INCHI_KEY>
LUCXVPAZUDVVBT-UNTBIKODSA-N

> <FORMULA>
C17H22ClNO

> <MOLECULAR_WEIGHT>
291.82

> <EXACT_MASS>
291.138992

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.773320693581788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.8087924510000004

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.803139237207063

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
79.43500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atomoxetine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001207

> <NAME>
Atomoxetine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00289

> <DRUG_NAME>
Atomoxetine

> <CAS_NUMBER>
82248-59-7

> <UNII>
57WVB6I2W0

$$$$