
 mirtazapine

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.7417   -0.7821    0.6738 C   0  0  0  0  0
    3.2308    0.5806    0.8968 N   0  0  0  0  0
    2.2132    1.5421    0.4109 C   0  0  0  0  0
    2.6903    2.9966    0.2603 C   0  0  0  0  0
    3.9442    3.0425   -0.5104 N   0  0  0  0  0
    5.0387    2.2759    0.0998 C   0  0  0  0  0
    4.5336    0.7860    0.2022 C   0  0  0  0  0
    5.5140    2.9474    1.3869 C   0  0  0  0  0
    5.4053    2.3381    2.6488 C   0  0  0  0  0
    5.7829    3.0133    3.8119 C   0  0  0  0  0
    6.2695    4.3124    3.7370 C   0  0  0  0  0
    6.4044    4.9293    2.4962 C   0  0  0  0  0
    6.0446    4.2556    1.3157 C   0  0  0  0  0
    6.2974    4.9159   -0.0205 C   0  0  0  0  0
    5.1070    5.1716   -0.9082 C   0  0  0  0  0
    4.1017    4.2375   -1.1700 C   0  0  0  0  0
    3.1377    4.4887   -2.0929 N   0  0  0  0  0
    3.1208    5.6700   -2.7358 C   0  0  0  0  0
    4.0267    6.6746   -2.4831 C   0  0  0  0  0
    5.0327    6.4148   -1.5681 C   0  0  0  0  0
    1.7968   -0.9409    1.2056 H   0  0  0  0  0
    3.4542   -1.5207    1.0533 H   0  0  0  0  0
    2.5682   -0.9872   -0.3902 H   0  0  0  0  0
    1.3690    1.5379    1.1119 H   0  0  0  0  0
    1.8266    1.2208   -0.5650 H   0  0  0  0  0
    1.8799    3.5583   -0.2214 H   0  0  0  0  0
    2.8368    3.4545    1.2468 H   0  0  0  0  0
    5.8950    2.2367   -0.5883 H   0  0  0  0  0
    4.4450    0.4082   -0.8267 H   0  0  0  0  0
    5.3007    0.1758    0.6959 H   0  0  0  0  0
    5.0050    1.3329    2.7555 H   0  0  0  0  0
    5.6836    2.5240    4.7772 H   0  0  0  0  0
    6.5487    4.8433    4.6433 H   0  0  0  0  0
    6.7986    5.9422    2.4546 H   0  0  0  0  0
    6.8130    5.8686    0.1629 H   0  0  0  0  0
    7.0247    4.3106   -0.5783 H   0  0  0  0  0
    2.3304    5.7849   -3.4692 H   0  0  0  0  0
    3.9536    7.6256   -2.9967 H   0  0  0  0  0
    5.7660    7.1908   -1.3651 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 16  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 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
mirtazapine

>  <PubChem CID>
4205

>  <Formula>
C17H19N3

>  <Molecular Weight>
265.360000

>  <IUPAC Name>


>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4

>  <Isomeric SMILES>
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3

>  <InChI Key>
RONZAEMNMFQXRA-UHFFFAOYSA-N

