
 sumatriptan

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.1672    2.0372    3.8576 C   0  0  0  0  0
    3.6932    2.3449    2.5170 N   0  0  0  0  0
    4.7079    1.1517    1.8678 S   0  0  0  0  0
    5.9865    1.3010    2.5326 O   0  0  0  0  0
    3.9911   -0.1034    1.9223 O   0  0  0  0  0
    4.8513    1.6397    0.1381 C   0  0  0  0  0
    5.3841    3.0462    0.0303 C   0  0  0  0  0
    4.4942    4.1357   -0.0182 C   0  0  0  0  0
    4.9930    5.4540   -0.0520 C   0  0  0  0  0
    6.3738    5.6406   -0.0755 C   0  0  0  0  0
    7.2829    4.5781   -0.0534 C   0  0  0  0  0
    6.7638    3.2815    0.0084 C   0  0  0  0  0
    6.5987    6.9963   -0.1183 N   0  0  0  0  0
    5.4097    7.6733   -0.0975 C   0  0  0  0  0
    4.3832    6.7493   -0.0512 C   0  0  0  0  0
    2.9162    7.0567    0.0061 C   0  0  0  0  0
    2.4322    7.2683    1.4527 C   0  0  0  0  0
    0.9760    7.4894    1.5786 N   0  0  0  0  0
    0.6000    7.5157    2.9955 C   0  0  0  0  0
    0.5531    8.7354    0.9364 C   0  0  0  0  0
    2.4515    2.8176    4.1371 H   0  0  0  0  0
    3.9750    2.0400    4.5943 H   0  0  0  0  0
    2.6418    1.0789    3.8722 H   0  0  0  0  0
    4.1896    3.2404    2.5212 H   0  0  0  0  0
    3.8632    1.5419   -0.3232 H   0  0  0  0  0
    5.5239    0.9233   -0.3467 H   0  0  0  0  0
    3.4186    3.9718   -0.0027 H   0  0  0  0  0
    8.3551    4.7465   -0.0671 H   0  0  0  0  0
    7.4625    2.4463    0.0539 H   0  0  0  0  0
    7.5134    7.4243   -0.1491 H   0  0  0  0  0
    5.3926    8.7553   -0.1131 H   0  0  0  0  0
    2.3496    6.2414   -0.4594 H   0  0  0  0  0
    2.7317    7.9530   -0.5971 H   0  0  0  0  0
    2.9858    8.0997    1.9115 H   0  0  0  0  0
    2.6966    6.3683    2.0254 H   0  0  0  0  0
    0.8551    6.5668    3.4814 H   0  0  0  0  0
   -0.4835    7.6393    3.1054 H   0  0  0  0  0
    1.0965    8.3274    3.5401 H   0  0  0  0  0
    0.6925    8.6884   -0.1477 H   0  0  0  0  0
    1.0968    9.6049    1.3226 H   0  0  0  0  0
   -0.5184    8.9052    1.0926 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 24  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 25  1  0  0  0
  6 26  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
sumatriptan

>  <PubChem CID>
5358

>  <Formula>
C14H21N3O2S

>  <Molecular Weight>
295.401000

>  <IUPAC Name>
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C

>  <Isomeric SMILES>
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C

>  <InChI Std. ID>
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

>  <InChI Key>
KQKPFRSPSRPDEB-UHFFFAOYSA-N

