
 (S)-mianserin

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.7760   -0.7961    0.6058 C   0  0  0  0  0
    3.3210    0.5076    1.0052 N   0  0  0  0  0
    2.2911    1.5496    0.7769 C   0  0  0  0  0
    2.7580    2.9970    0.5198 C   0  0  0  0  0
    3.9295    3.0078   -0.3818 N   0  0  0  0  0
    5.0723    2.2620    0.1846 C   0  0  0  0  0
    4.5909    0.7701    0.2722 C   0  0  0  0  0
    5.5729    2.9228    1.4671 C   0  0  0  0  0
    5.4972    2.3023    2.7267 C   0  0  0  0  0
    5.8867    2.9745    3.8876 C   0  0  0  0  0
    6.3562    4.2798    3.8131 C   0  0  0  0  0
    6.4585    4.9080    2.5750 C   0  0  0  0  0
    6.0815    4.2396    1.3962 C   0  0  0  0  0
    6.2976    4.9166    0.0622 C   0  0  0  0  0
    5.0920    5.1587   -0.8170 C   0  0  0  0  0
    5.0361    6.3958   -1.5028 C   0  0  0  0  0
    4.0436    6.6699   -2.4382 C   0  0  0  0  0
    3.0996    5.7061   -2.7410 C   0  0  0  0  0
    3.1258    4.4962   -2.0594 C   0  0  0  0  0
    4.0872    4.2077   -1.0632 C   0  0  0  0  0
    1.8677   -1.0238    1.1722 H   0  0  0  0  0
    3.4935   -1.5989    0.7993 H   0  0  0  0  0
    2.5210   -0.8186   -0.4621 H   0  0  0  0  0
    1.6334    1.5635    1.6563 H   0  0  0  0  0
    1.6590    1.2722   -0.0765 H   0  0  0  0  0
    1.9084    3.5436    0.0915 H   0  0  0  0  0
    2.9937    3.4987    1.4658 H   0  0  0  0  0
    5.9037    2.2514   -0.5326 H   0  0  0  0  0
    4.4755    0.4235   -0.7653 H   0  0  0  0  0
    5.3840    0.1572    0.7190 H   0  0  0  0  0
    5.1092    1.2924    2.8324 H   0  0  0  0  0
    5.8090    2.4790    4.8517 H   0  0  0  0  0
    6.6478    4.8073    4.7174 H   0  0  0  0  0
    6.8407    5.9254    2.5326 H   0  0  0  0  0
    6.7973    5.8774    0.2472 H   0  0  0  0  0
    7.0284    4.3303   -0.5111 H   0  0  0  0  0
    5.7861    7.1595   -1.3073 H   0  0  0  0  0
    4.0228    7.6368   -2.9486 H   0  0  0  0  0
    2.3399    5.8899   -3.4973 H   0  0  0  0  0
    2.3837    3.7393   -2.3079 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
M  END

>  <Chemical Name>
(S)-mianserin

>  <PubChem CID>
154315

>  <Formula>
C18H20N2

>  <Molecular Weight>
264.372000

>  <IUPAC Name>


>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42

>  <Isomeric SMILES>
CN1CCN2[C@H](C1)C3=CC=CC=C3CC4=CC=CC=C42

>  <InChI Std. ID>
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1

>  <InChI Key>
UEQUQVLFIPOEMF-GOSISDBHSA-N

