Ketcher 07061615292D 1   1.00000     0.00000     0

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   15.9718  -13.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8378  -13.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8378  -14.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7038  -13.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0     0  0
  8 13  1  0     0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  3  4  2  0     0  0
 14 15  1  0     0  0
  7  8  2  0     0  0
 14 16  1  0     0  0
  8  9  1  0     0  0
 15 17  2  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
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  5  6  2  0     0  0
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 12  7  1  0     0  0
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 24 25  2  0     0  0
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M  CHG  2  24   1  26  -1
M  END
> <ID>
CHEBI:77428

> <NAME>
nitroflurbiprofen

> <DEFINITION>
A carboxylic ester obtained by formal condensation of the carboxy group of  flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2.

> <STAR>
3

> <SYNONYM>
Nitroxybutyl flurbiprofen; Flurbinitroxybutylester; 4-(Nitrooxy)butyl 2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetate

> <IUPAC_NAME>
4-(nitrooxy)butyl 2-(2-fluorobiphenyl-4-yl)propanoate

> <FORMULA>
C19H20FNO5

> <MASS>
361.365

> <MONOISOTOPIC_MASS>
361.13255

> <CHARGE>
0

> <SMILES>
C=1C=C(C=CC1)C2=C(F)C=C(C(C(=O)OCCCCO[N+](=O)[O-])C)C=C2

> <INCHI>
InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3

> <INCHIKEY>
DLWSRGHNJVLJAH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
158836-71-6

> <REAXYS_REGISTRY_NUMBER>
8433798

> <CHEMIDPLUS>
158836-71-6

> <PUBMED_CITATION>
11746392; 12835894; 14729123; 15202730; 15470334; 16491094; 17122968; 17258737; 17482436; 18465650; 18631321; 7495106; 7545516; 8528547; 8938015; 8982652; 9203938; 9343749; 9530274; 9974120

$$$$