
 VORTIOXETINE

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.9229   -1.8107   -6.3555 C   0  0  0  0  0
    4.8064   -2.1784   -4.9057 C   0  0  0  0  0
    5.3255   -3.3920   -4.4363 C   0  0  0  0  0
    5.1718   -3.7899   -3.0945 C   0  0  0  0  0
    4.5032   -2.9324   -2.2016 C   0  0  0  0  0
    3.9704   -1.7244   -2.6803 C   0  0  0  0  0
    4.1150   -1.3527   -4.0181 C   0  0  0  0  0
    4.1988   -3.3085   -0.4757 S   0  0  0  0  0
    5.8614   -3.4202    0.2087 C   0  0  0  0  0
    6.7205   -2.3187    0.0493 C   0  0  0  0  0
    8.0270   -2.3578    0.5323 C   0  0  0  0  0
    8.4855   -3.4954    1.1832 C   0  0  0  0  0
    7.6367   -4.5913    1.3635 C   0  0  0  0  0
    6.3107   -4.5835    0.8919 C   0  0  0  0  0
    5.4506   -5.6830    1.1013 N   0  0  0  0  0
    4.5529   -5.4827    2.2610 C   0  0  0  0  0
    3.4831   -6.6006    2.3057 C   0  0  0  0  0
    4.0540   -7.9667    2.3118 N   0  0  0  0  0
    4.9298   -8.1069    1.1280 C   0  0  0  0  0
    6.0426   -7.0338    1.0600 C   0  0  0  0  0
    5.7626   -5.1080   -2.6755 C   0  0  0  0  0
    5.8438   -2.2143   -6.7883 H   0  0  0  0  0
    4.9530   -0.7237   -6.4822 H   0  0  0  0  0
    4.0678   -2.2078   -6.9105 H   0  0  0  0  0
    5.8494   -4.0468   -5.1318 H   0  0  0  0  0
    3.4249   -1.0627   -2.0110 H   0  0  0  0  0
    3.6787   -0.4174   -4.3609 H   0  0  0  0  0
    6.3768   -1.4218   -0.4606 H   0  0  0  0  0
    8.6825   -1.5019    0.3976 H   0  0  0  0  0
    9.5040   -3.5317    1.5628 H   0  0  0  0  0
    8.0315   -5.4479    1.9006 H   0  0  0  0  0
    4.0382   -4.5173    2.2162 H   0  0  0  0  0
    5.1370   -5.5007    3.1908 H   0  0  0  0  0
    2.8696   -6.4759    3.2054 H   0  0  0  0  0
    2.8074   -6.5016    1.4464 H   0  0  0  0  0
    4.6325   -8.0587    3.1462 H   0  0  0  0  0
    5.3901   -9.1004    1.1529 H   0  0  0  0  0
    4.3154   -8.0647    0.2203 H   0  0  0  0  0
    6.7233   -7.1909    1.9063 H   0  0  0  0  0
    6.6088   -7.1704    0.1301 H   0  0  0  0  0
    5.9203   -5.7616   -3.5418 H   0  0  0  0  0
    5.0952   -5.6526   -2.0001 H   0  0  0  0  0
    6.7335   -4.9517   -2.1950 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
VORTIOXETINE

>  <PubChem CID>
9966051

>  <Formula>
C18H22N2S

>  <Molecular Weight>
298.448000

>  <IUPAC Name>
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C

>  <InChI Std. ID>
InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3

>  <InChI Key>
YQNWZWMKLDQSAC-UHFFFAOYSA-N

