
 ondansetron

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.3250    0.0189    3.5822 C   0  0  0  0  0
    2.9168    0.0873    2.2221 C   0  0  0  0  0
    3.6253    1.0979    1.7573 N   0  0  0  0  0
    3.9919    0.7519    0.4857 C   0  0  0  0  0
    3.4863   -0.4804    0.1551 C   0  0  0  0  0
    2.7897   -0.8905    1.2609 N   0  0  0  0  0
    2.1021   -2.1626    1.3732 C   0  0  0  0  0
    0.7348   -2.2036    0.6732 C   0  0  0  0  0
   -0.2458   -1.1572    1.2551 C   0  0  0  0  0
   -1.6596   -1.2727    0.6657 C   0  0  0  0  0
   -2.1022   -2.6876    0.7713 C   0  0  0  0  0
   -1.2614   -3.7823    0.8383 C   0  0  0  0  0
    0.1876   -3.6357    0.7989 C   0  0  0  0  0
    0.9407   -4.6081    0.8192 O   0  0  0  0  0
   -2.0746   -4.9401    0.9777 C   0  0  0  0  0
   -1.8024   -6.3175    1.1129 C   0  0  0  0  0
   -2.8577   -7.2217    1.2651 C   0  0  0  0  0
   -4.1737   -6.7727    1.2842 C   0  0  0  0  0
   -4.4727   -5.4139    1.1463 C   0  0  0  0  0
   -3.4072   -4.5103    0.9899 C   0  0  0  0  0
   -3.3967   -3.1357    0.8317 N   0  0  0  0  0
   -4.5806   -2.3057    0.7647 C   0  0  0  0  0
    2.7499    0.8011    4.2202 H   0  0  0  0  0
    2.5271   -0.9426    4.0626 H   0  0  0  0  0
    1.2435    0.1750    3.5393 H   0  0  0  0  0
    4.6039    1.4065   -0.1215 H   0  0  0  0  0
    3.5691   -1.0800   -0.7406 H   0  0  0  0  0
    2.0046   -2.4163    2.4339 H   0  0  0  0  0
    2.7806   -2.9102    0.9417 H   0  0  0  0  0
    0.8605   -2.0068   -0.4000 H   0  0  0  0  0
   -0.3095   -1.2903    2.3435 H   0  0  0  0  0
    0.1246   -0.1421    1.0738 H   0  0  0  0  0
   -2.3312   -0.5992    1.2077 H   0  0  0  0  0
   -1.6523   -0.9675   -0.3887 H   0  0  0  0  0
   -0.7757   -6.6756    1.1054 H   0  0  0  0  0
   -2.6435   -8.2819    1.3729 H   0  0  0  0  0
   -4.9829   -7.4887    1.4089 H   0  0  0  0  0
   -5.5049   -5.0792    1.1657 H   0  0  0  0  0
   -5.3852   -2.8572    0.2729 H   0  0  0  0  0
   -4.3648   -1.4085    0.1798 H   0  0  0  0  0
   -4.8645   -2.0383    1.7855 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  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 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 21  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 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  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 21  1  0  0  0
 21 22  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
ondansetron

>  <PubChem CID>
4595

>  <Formula>
C18H19N3O

>  <Molecular Weight>
293.370000

>  <IUPAC Name>
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C

>  <Isomeric SMILES>
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C

>  <InChI Std. ID>
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3

>  <InChI Key>
FELGMEQIXOGIFQ-UHFFFAOYSA-N

