Marvin  01261110492D          

 31 34  0  0  0  0            999 V2000
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   -0.8250   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2539   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9361   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231   -0.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5071   -1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  1  0  0  0
  1  2  1  0  0  0  0
  2 16  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 17  1  6  0  0  0
 14 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <ID>
CHEBI:5098

> <NAME>
flucloxacillin

> <DEFINITION>
A penicillin compound having a 6β-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain.

> <STAR>
3

> <SYNONYM>
Flucloxacillin; flucloxacilina; Floxacillin; 3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin; (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <IUPAC_NAME>
6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylic acid

> <INN>
flucloxacillinum; flucloxacilline; flucloxacillin

> <BRAND_NAME>
Floxapen

> <FORMULA>
C19H17ClFN3O5S

> <MASS>
453.87200

> <MONOISOTOPIC_MASS>
453.05615

> <CHARGE>
0

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O

> <INCHI>
InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

> <INCHIKEY>
UIOFUWFRIANQPC-JKIFEVAISA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4771988

> <CAS_REGISTRY_NUMBER>
5250-39-5

> <REAXYS_REGISTRY_NUMBER>
4771988

> <CHEMIDPLUS>
5250-39-5

> <DRUGBANK_ACCESSION>
DB00301

> <KEGG_COMPOUND_ACCESSION>
C11748

> <KEGG_DRUG_ACCESSION>
D04196

> <WIKIPEDIA_ACCESSION>
Flucloxacillin

> <PUBMED_CITATION>
12569987; 15773973; 23032409; 23542420; 25998949; 29017833; 5481218

$$$$