Marvin  06250717062D          

 19 20  0  0  0  0            999 V2000
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
 16  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 17  2  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 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 14 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <ID>
CHEBI:31599

> <NAME>
fenbufen

> <STAR>
3

> <SYNONYM>
gamma-oxo(1,1'-biphenyl)-4-butanoic acid; Fenbufen; 4-biphenyl-4-yl-4-oxobutanoic acid; 4-(4-biphenylyl)-4-oxobutyric acid; 3-(4-phenylbenzoyl)propionic acid; 3-(4-biphenylylcarbonyl)propionic acid

> <IUPAC_NAME>
4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid

> <FORMULA>
C16H14O3

> <MASS>
254.28056

> <MONOISOTOPIC_MASS>
254.09429

> <CHARGE>
0

> <SMILES>
OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1

> <INCHI>
InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)

> <INCHIKEY>
ZPAKPRAICRBAOD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2378560

> <CAS_REGISTRY_NUMBER>
36330-85-5

> <CHEMIDPLUS>
36330-85-5

> <KEGG_DRUG_ACCESSION>
D01344

> <LINCS_ACCESSION>
LSM-2258

$$$$