11715688
  -OEChem-03181916063D

 37 38  0     1  0  0  0  0  0999 V2000
    0.5743   -0.1840   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -4.0133    0.5761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -0.5924    0.1444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7620   -2.0748   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    0.3325   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -2.6023    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    0.2314   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    0.8778   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    0.6172    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.4260   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    1.3236    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.7315   -1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.4709    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    0.0116   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    2.0281   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -1.5983   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    1.7613    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    1.1053    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -0.5059    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -2.6659    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -2.2145   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -2.0643    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.4857    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    0.6511   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.1936    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    1.8549    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    2.1626   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    1.7026    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -4.1275   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -4.3389    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.4894   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    2.6923   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.4651   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.3689   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -1.8774   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    2.6145    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    1.4465    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11-12,17H2,1H3/t16-/m1/s1

> <INCHI_KEY>
QEXPFYRHIYKWEW-MRXNPFEDSA-N

> <FORMULA>
C16H19NO

> <MOLECULAR_WEIGHT>
241.334

> <EXACT_MASS>
241.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.62028041174512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(2-methylphenoxy)-3-phenylpropan-1-amine

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.3762120573333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.767873505267834

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
74.66040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-desmethylatomoxetine

> <JCHEM_VEBER_RULE>
1

$$$$