Ketcher 08162112102D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    9.3485   -6.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825   -7.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3485   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -6.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826   -5.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165   -5.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146   -7.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806   -6.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2145   -5.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   -5.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2145   -4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -5.3944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465   -5.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   -3.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -3.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466   -7.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8126   -6.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467   -8.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6787   -7.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128   -8.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6788   -8.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448   -8.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4108   -8.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448   -9.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2768   -8.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4108  -10.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2768   -9.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4108   -7.3943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288   -3.8915    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  4  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  6  2  0     0  0
  1  7  1  0     0  0
  1  3  2  0     0  0
  7  8  2  0     0  0
  3  9  1  0     0  0
  8 10  1  0     0  0
  9 10  2  0     0  0
  9 11  1  0     0  0
  6 12  1  0     0  0
 10 13  1  0     0  0
 11 14  2  0     0  0
 11 15  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 22 24  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 27  2  0     0  0
 23 28  1  0     0  0
M  CHG  2  15  -1  29   1
M  END
> <ID>
CHEBI:177871

> <NAME>
brequinar sodium

> <DEFINITION>
An organic sodium salt of brequinar.

> <STAR>
3

> <SYNONYM>
sodium 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylate; NSC-368390; NSC 368390; DUP-785; DUP 785; brequinar sodium salt; 6-fluoro-2-(2'-fluoro-1,1'-biphenyl-4-yl)-3-methyl-4-quinoline-carboxylic acid sodium salt

> <IUPAC_NAME>
sodium 6-fluoro-2-(2'-fluoro[biphenyl]-4-yl)-3-methylquinoline-4-carboxylate

> <FORMULA>
C23H14F2NO2.Na

> <MASS>
397.357

> <MONOISOTOPIC_MASS>
397.08903

> <CHARGE>
0

> <SMILES>
[Na+].CC1=C(C([O-])=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F

> <INCHI>
InChI=1S/C23H15F2NO2.Na/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;/h2-12H,1H3,(H,27,28);/q;+1/p-1

> <INCHIKEY>
PZOHOALJQOFNTB-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
96201-88-6

> <CHEMIDPLUS>
96201-88-6

> <DRUGBANK_ACCESSION>
DBSALT002498

> <KEGG_DRUG_ACCESSION>
D03154

> <PUBMED_CITATION>
1599514; 1617622; 1739622; 2078489; 2153375; 2164443; 2306706; 2306795; 2369734; 2386542; 2546667; 2558540; 2591433; 2632251; 2743343; 2822596; 2840910; 28928900; 3019518; 30458345; 30663496; 31132976; 3220087; 32525770; 33416466; 3409452; 7492488; 8438444; 8499153; 8623481; 9552330; 9723457; 9740540

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