
 granisetron

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.5626   -0.0776   -1.3183 C   0  0  0  0  0
    1.9746   -0.1079   -0.9490 N   0  0  0  0  0
    2.6720    1.1568   -1.2182 C   0  0  0  0  0
    2.8422    1.4390   -2.7226 C   0  0  0  0  0
    3.4089    0.2741   -3.5303 C   0  0  0  0  0
    2.8776   -1.0829   -3.0748 C   0  0  0  0  0
    2.7099   -1.2304   -1.5502 C   0  0  0  0  0
    4.0427   -1.3838   -0.7918 C   0  0  0  0  0
    4.8696   -0.0946   -0.7223 C   0  0  0  0  0
    3.9991    1.1340   -0.4394 C   0  0  0  0  0
    5.9281   -0.1984    0.2703 N   0  0  0  0  0
    7.1295   -0.8366    0.0467 C   0  0  0  0  0
    7.4398   -1.3398   -1.0294 O   0  0  0  0  0
    8.0067   -0.8355    1.2298 C   0  0  0  0  0
    7.5995   -0.3021    2.4035 N   0  0  0  0  0
    8.6629   -0.4551    3.2155 N   0  0  0  0  0
    9.7413   -1.0642    2.6277 C   0  0  0  0  0
   11.0168   -1.3933    3.1090 C   0  0  0  0  0
   11.8982   -2.0216    2.2235 C   0  0  0  0  0
   11.5186   -2.3101    0.9142 C   0  0  0  0  0
   10.2421   -1.9732    0.4497 C   0  0  0  0  0
    9.3382   -1.3368    1.3231 C   0  0  0  0  0
    8.5906    0.0215    4.5768 C   0  0  0  0  0
    0.0465    0.7236   -0.7775 H   0  0  0  0  0
    0.0729   -1.0130   -1.0255 H   0  0  0  0  0
    0.3914    0.0730   -2.3884 H   0  0  0  0  0
    2.0885    1.9849   -0.7934 H   0  0  0  0  0
    1.8627    1.7004   -3.1436 H   0  0  0  0  0
    3.4734    2.3238   -2.8704 H   0  0  0  0  0
    4.5012    0.2829   -3.4848 H   0  0  0  0  0
    3.1736    0.4194   -4.5920 H   0  0  0  0  0
    3.5298   -1.8759   -3.4603 H   0  0  0  0  0
    1.9023   -1.2435   -3.5525 H   0  0  0  0  0
    2.1526   -2.1599   -1.3706 H   0  0  0  0  0
    3.8191   -1.7168    0.2322 H   0  0  0  0  0
    4.6398   -2.1877   -1.2406 H   0  0  0  0  0
    5.3808    0.0446   -1.6775 H   0  0  0  0  0
    3.7641    1.1645    0.6347 H   0  0  0  0  0
    4.5730    2.0473   -0.6418 H   0  0  0  0  0
    5.7639    0.0734    1.2371 H   0  0  0  0  0
   11.3196   -1.1702    4.1268 H   0  0  0  0  0
   12.8971   -2.2885    2.5622 H   0  0  0  0  0
   12.2198   -2.7998    0.2424 H   0  0  0  0  0
    9.9542   -2.1977   -0.5745 H   0  0  0  0  0
    7.6117    0.4741    4.7554 H   0  0  0  0  0
    9.3757    0.7674    4.7237 H   0  0  0  0  0
    8.7344   -0.8288    5.2480 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
granisetron

>  <PubChem CID>
3510

>  <Formula>
C18H24N4O

>  <Molecular Weight>
312.417000

>  <IUPAC Name>
1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C

>  <Isomeric SMILES>
CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C

>  <InChI Std. ID>
InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)

>  <InChI Key>
MFWNKCLOYSRHCJ-UHFFFAOYSA-N

