Marvin  05110911052D          

 22 22  0  0  0  0            999 V2000
   -0.6777    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    0.8545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3921    0.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6777   -0.3831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0368    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -0.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    1.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  2 10  1  1  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <ID>
CHEBI:7798

> <NAME>
oseltamivir

> <DEFINITION>
A cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42582

> <SYNONYM>
Oseltamivir; HSDB 7433; GS-4104; Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate; 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-; (-)-oseltamivir

> <IUPAC_NAME>
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate

> <INN>
oseltamivirum; oseltamivir; oseltamivir; oseltamivir

> <BRAND_NAME>
Tamiflu; Agucort

> <FORMULA>
C16H28N2O4

> <MASS>
312.40450

> <MONOISOTOPIC_MASS>
312.20491

> <CHARGE>
0

> <SMILES>
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1

> <INCHI>
InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1

> <INCHIKEY>
VSZGPKBBMSAYNT-RRFJBIMHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8003908

> <CAS_REGISTRY_NUMBER>
196618-13-0

> <REAXYS_REGISTRY_NUMBER>
8003908

> <CHEMIDPLUS>
196618-13-0

> <DRUGBANK_ACCESSION>
DB00198

> <KEGG_COMPOUND_ACCESSION>
C08092

> <KEGG_DRUG_ACCESSION>
D08306

> <WIKIPEDIA_ACCESSION>
Oseltamivir

> <PUBMED_CITATION>
11075941; 11270942; 11825310; 17912363; 18559644; 18936828; 19355841; 19439487; 19557131; 19884755

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