Marvin  12100910072D          

 23 25  0  0  0  0            999 V2000
   16.8622  -11.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8622  -11.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6461  -10.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1608  -10.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6461  -12.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1608  -12.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1412  -11.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4594  -11.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4594  -11.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7168  -10.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0154  -11.0146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5930  -11.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4378  -11.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4327  -10.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6878   -9.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0203   -9.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3527   -9.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6075  -10.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6461   -9.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3514   -9.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3514   -8.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0659   -8.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6434   -8.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <ID>
CHEBI:520985

> <NAME>
almotriptan

> <DEFINITION>
An indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position.

> <STAR>
3

> <SYNONYM>
1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine

> <IUPAC_NAME>
N,N-dimethyl-2-{5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl}ethanamine

> <INN>
almotriptan

> <FORMULA>
C17H25N3O2S

> <MASS>
335.46400

> <MONOISOTOPIC_MASS>
335.16675

> <CHARGE>
0

> <SMILES>
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12

> <INCHI>
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3

> <INCHIKEY>
WKEMJKQOLOHJLZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8789271

> <CAS_REGISTRY_NUMBER>
154323-57-6

> <CHEMIDPLUS>
154323-57-6

> <DRUGBANK_ACCESSION>
DB00918

> <KEGG_DRUG_ACCESSION>
D02824

> <LINCS_ACCESSION>
LSM-25659

> <WIKIPEDIA_ACCESSION>
Almotriptan

> <PUBMED_CITATION>
17870541

$$$$