54841
  Mrv1902 03181920102D          

 19 20  0  0  1  0            999 V2000
    3.0790   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02305

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1O[C@H](CCN)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO2/c1-12-4-2-3-5-15(12)19-16(10-11-17)13-6-8-14(18)9-7-13/h2-9,16,18H,10-11,17H2,1H3/t16-/m1/s1

> <INCHI_KEY>
WQBVCPKANDVZAK-MRXNPFEDSA-N

> <FORMULA>
C16H19NO2

> <MOLECULAR_WEIGHT>
257.333

> <EXACT_MASS>
257.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.655449521560833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-3-amino-1-(2-methylphenoxy)propyl]phenol

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3225827797785557

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294180352139517

> <JCHEM_PKA_STRONGEST_BASIC>
9.945689018514539

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
76.64130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-desmethylatomoxetine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02305

> <NAME>
N-desmethyl-4-hydroxyatomoxetine

> <UNII>
84KQ4VAL6M

$$$$