
 Cilansetron

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.5858   -1.5900   -1.0563 C   0  0  0  0  0
    3.1997   -0.8256    0.1575 C   0  0  0  0  0
    3.5919    0.3999    0.4464 N   0  0  0  0  0
    3.0584    0.6892    1.6733 C   0  0  0  0  0
    2.3200   -0.3682    2.1403 C   0  0  0  0  0
    2.3884   -1.3164    1.1545 N   0  0  0  0  0
    1.7545   -2.6209    1.2047 C   0  0  0  0  0
    0.3716   -2.6726    0.5344 C   0  0  0  0  0
   -0.6360   -1.7183    1.2243 C   0  0  0  0  0
   -2.0736   -1.8789    0.7085 C   0  0  0  0  0
   -2.4283   -3.3180    0.7614 C   0  0  0  0  0
   -1.5288   -4.3724    0.6759 C   0  0  0  0  0
   -0.0966   -4.1392    0.5469 C   0  0  0  0  0
    0.7015   -5.0643    0.4080 O   0  0  0  0  0
   -2.2693   -5.5880    0.7545 C   0  0  0  0  0
   -3.5954   -5.2196    0.9117 C   0  0  0  0  0
   -3.6749   -3.8473    0.9057 N   0  0  0  0  0
   -4.9725   -3.2013    1.0357 C   0  0  0  0  0
   -5.9829   -4.1021    1.7773 C   0  0  0  0  0
   -6.0473   -5.5416    1.2158 C   0  0  0  0  0
   -4.6640   -6.1036    1.0640 C   0  0  0  0  0
   -4.3518   -7.4645    1.0125 C   0  0  0  0  0
   -3.0275   -7.8875    0.8483 C   0  0  0  0  0
   -1.9757   -6.9635    0.7238 C   0  0  0  0  0
    4.1256   -0.9451   -1.7557 H   0  0  0  0  0
    2.7064   -1.9840   -1.5712 H   0  0  0  0  0
    4.2430   -2.4224   -0.7891 H   0  0  0  0  0
    3.2403    1.6402    2.1555 H   0  0  0  0  0
    1.7647   -0.5140    3.0564 H   0  0  0  0  0
    1.6823   -2.9094    2.2613 H   0  0  0  0  0
    2.4514   -3.3297    0.7421 H   0  0  0  0  0
    0.4562   -2.3817   -0.5215 H   0  0  0  0  0
   -0.6273   -1.9053    2.3070 H   0  0  0  0  0
   -0.3345   -0.6755    1.0754 H   0  0  0  0  0
   -2.7486   -1.2712    1.3199 H   0  0  0  0  0
   -2.1435   -1.5221   -0.3258 H   0  0  0  0  0
   -4.8376   -2.2622    1.5798 H   0  0  0  0  0
   -5.3177   -2.9830    0.0195 H   0  0  0  0  0
   -5.6896   -4.1539    2.8353 H   0  0  0  0  0
   -6.9790   -3.6473    1.7468 H   0  0  0  0  0
   -6.5391   -5.5379    0.2369 H   0  0  0  0  0
   -6.6391   -6.1660    1.8940 H   0  0  0  0  0
   -5.1403   -8.2079    1.1054 H   0  0  0  0  0
   -2.8045   -8.9518    0.8173 H   0  0  0  0  0
   -0.9524   -7.3075    0.6009 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
Cilansetron

>  <PubChem CID>
6918107

>  <Formula>
C20H21N3O

>  <Molecular Weight>
319.408000

>  <IUPAC Name>


>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=NC=CN1CC2CCC3=C(C2=O)C4=C5N3CCCC5=CC=C4

>  <Isomeric SMILES>
CC1=NC=CN1C[C@H]2CCC3=C(C2=O)C4=C5N3CCCC5=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1

>  <InChI Key>
NCNFDKWULDWJDS-OAHLLOKOSA-N

