
 duloxetine

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.1073   -1.9993   -0.8366 C   0  0  0  0  0
    4.8623   -1.1478    0.3203 N   0  0  0  0  0
    4.9320    0.2690   -0.0461 C   0  0  0  0  0
    4.6656    1.1334    1.1889 C   0  0  0  0  0
    4.6390    2.6288    0.8272 C   0  0  0  0  0
    4.3388    3.4566    2.0558 C   0  0  0  0  0
    5.1960    3.8886    3.0514 C   0  0  0  0  0
    4.5263    4.6279    4.0675 C   0  0  0  0  0
    3.1768    4.7352    3.8208 C   0  0  0  0  0
    2.7268    3.9609    2.3657 S   0  0  0  0  0
    5.9481    2.9851    0.3521 O   0  0  0  0  0
    6.0762    4.0700   -0.4826 C   0  0  0  0  0
    5.1330    4.4029   -1.4593 C   0  0  0  0  0
    5.3468    5.4939   -2.3001 C   0  0  0  0  0
    6.5106    6.2498   -2.1843 C   0  0  0  0  0
    7.4852    5.9214   -1.2327 C   0  0  0  0  0
    8.6659    6.6768   -1.1325 C   0  0  0  0  0
    9.6456    6.3544   -0.1942 C   0  0  0  0  0
    9.4586    5.2713    0.6552 C   0  0  0  0  0
    8.2904    4.5109    0.5660 C   0  0  0  0  0
    7.2788    4.8157   -0.3716 C   0  0  0  0  0
    5.0536   -3.0498   -0.5335 H   0  0  0  0  0
    6.1000   -1.8223   -1.2635 H   0  0  0  0  0
    4.3499   -1.8414   -1.6114 H   0  0  0  0  0
    5.5614   -1.3480    1.0358 H   0  0  0  0  0
    4.1806    0.4902   -0.8133 H   0  0  0  0  0
    5.9201    0.5008   -0.4602 H   0  0  0  0  0
    5.4494    0.9416    1.9343 H   0  0  0  0  0
    3.7084    0.8457    1.6433 H   0  0  0  0  0
    3.8655    2.7710    0.0671 H   0  0  0  0  0
    6.2594    3.6827    3.0485 H   0  0  0  0  0
    5.0105    5.0565    4.9360 H   0  0  0  0  0
    2.4313    5.2348    4.4239 H   0  0  0  0  0
    4.2329    3.8197   -1.6160 H   0  0  0  0  0
    4.6083    5.7490   -3.0563 H   0  0  0  0  0
    6.6565    7.0940   -2.8546 H   0  0  0  0  0
    8.8326    7.5265   -1.7912 H   0  0  0  0  0
   10.5534    6.9483   -0.1295 H   0  0  0  0  0
   10.2190    5.0137    1.3877 H   0  0  0  0  0
    8.1700    3.6651    1.2394 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
duloxetine

>  <PubChem CID>
60835

>  <Formula>
C18H19NOS

>  <Molecular Weight>
297.416000

>  <IUPAC Name>
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32

>  <Isomeric SMILES>
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32

>  <InChI Std. ID>
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

>  <InChI Key>
ZEUITGRIYCTCEM-KRWDZBQOSA-N

