
 naratriptan

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.0998    5.1671    3.6788 C   0  0  0  0  0
    2.8772    3.8601    3.0603 N   0  0  0  0  0
    3.2166    3.7004    1.4204 S   0  0  0  0  0
    2.5999    2.4568    1.0144 O   0  0  0  0  0
    2.8902    4.9544    0.7788 O   0  0  0  0  0
    4.9864    3.4839    1.4369 C   0  0  0  0  0
    5.5082    3.2645    0.0255 C   0  0  0  0  0
    7.0152    3.1858    0.0238 C   0  0  0  0  0
    7.7776    4.3650   -0.0631 C   0  0  0  0  0
    9.1865    4.3008   -0.0217 C   0  0  0  0  0
    9.7865    3.0491    0.1045 C   0  0  0  0  0
    9.0540    1.8607    0.1966 C   0  0  0  0  0
    7.6593    1.9518    0.1568 C   0  0  0  0  0
   11.1450    3.2526    0.1108 N   0  0  0  0  0
   11.4254    4.5861   -0.0142 C   0  0  0  0  0
   10.2330    5.2826   -0.0879 C   0  0  0  0  0
   10.0431    6.7731   -0.2398 C   0  0  0  0  0
    9.8945    7.1660   -1.7163 C   0  0  0  0  0
    9.7372    8.6794   -1.8730 C   0  0  0  0  0
   10.7975    9.4642   -1.2297 N   0  0  0  0  0
   10.9475    9.0973    0.1834 C   0  0  0  0  0
   11.1566    7.6005    0.4205 C   0  0  0  0  0
   12.0607    9.3881   -1.9613 C   0  0  0  0  0
    2.9750    5.0700    4.7613 H   0  0  0  0  0
    2.3685    5.8948    3.3181 H   0  0  0  0  0
    4.1137    5.5279    3.4891 H   0  0  0  0  0
    1.9975    3.3966    3.2946 H   0  0  0  0  0
    5.2105    2.6254    2.0788 H   0  0  0  0  0
    5.4229    4.3848    1.8792 H   0  0  0  0  0
    5.1863    4.0753   -0.6402 H   0  0  0  0  0
    5.0866    2.3465   -0.4029 H   0  0  0  0  0
    7.2870    5.3295   -0.1632 H   0  0  0  0  0
    9.5443    0.8978    0.2952 H   0  0  0  0  0
    7.0748    1.0362    0.2311 H   0  0  0  0  0
   11.8336    2.5172    0.1870 H   0  0  0  0  0
   12.4526    4.9242   -0.0396 H   0  0  0  0  0
    9.1062    7.0369    0.2723 H   0  0  0  0  0
    9.0166    6.6702   -2.1497 H   0  0  0  0  0
   10.7590    6.8145   -2.2937 H   0  0  0  0  0
    9.6687    8.9359   -2.9374 H   0  0  0  0  0
    8.7750    8.9822   -1.4392 H   0  0  0  0  0
   11.7730    9.6615    0.6348 H   0  0  0  0  0
   10.0465    9.4201    0.7213 H   0  0  0  0  0
   12.1412    7.3074    0.0367 H   0  0  0  0  0
   11.1760    7.4045    1.5000 H   0  0  0  0  0
   12.8098   10.0405   -1.4990 H   0  0  0  0  0
   11.9285    9.7476   -2.9880 H   0  0  0  0  0
   12.4754    8.3763   -2.0081 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 27  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
naratriptan

>  <PubChem CID>
4440

>  <Formula>
C17H25N3O2S

>  <Molecular Weight>
335.466000

>  <IUPAC Name>
N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C

>  <Isomeric SMILES>
CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C

>  <InChI Std. ID>
InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3

>  <InChI Key>
AMKVXSZCKVJAGH-UHFFFAOYSA-N

