Marvin  09190809002D          

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -1.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7230   -1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7116   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -3.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -2.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -1.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -0.4076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4319    0.0048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1463   -0.4077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8609    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
 17  1  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5  2  2  0  0  0  0
  4 13  1  1  0  0  0
 13 14  1  0  0  0  0
  3  6  1  6  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  2  0  0  0  0
  4  3  1  0  0  0  0
  7  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  1  0  0  0
 17 24  1  1  0  0  0
M  END
> <ID>
CHEBI:50663

> <NAME>
zanamivir

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46607; CHEBI:10104

> <SYNONYM>
ZANAMIVIR; GANA; 5-acetamido-2,6-anhydro-3,4,5-trideoxy-4-guanidino-D-glycero-D-galacto-non-2-enonic acid; 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid; 4-guanidino-Neu5Ac2en; 4-guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid; (2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <IUPAC_NAME>
5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid

> <INN>
zanamivir

> <BRAND_NAME>
Relenza

> <FORMULA>
C12H20N4O7

> <MASS>
332.30996

> <MONOISOTOPIC_MASS>
332.13320

> <CHARGE>
0

> <SMILES>
[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI>
InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1

> <INCHIKEY>
ARAIBEBZBOPLMB-UFGQHTETSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7083099

> <CAS_REGISTRY_NUMBER>
139110-80-8

> <CHEMIDPLUS>
139110-80-8

> <DRUGBANK_ACCESSION>
DB00558

> <KEGG_COMPOUND_ACCESSION>
C08095

> <KEGG_DRUG_ACCESSION>
D00902

> <PDBECHEM_ACCESSION>
ZMR

> <WIKIPEDIA_ACCESSION>
Zanamivir

$$$$