CDK     1030232200

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.4290   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  7 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  2  0  0  0  0 
 13 16  2  0  0  0  0 
 13 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 10 15  1  0  0  0  0 
 12 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:206830

> <NAME>
Ralfuranone C

> <STAR>
2

> <IUPAC_NAME>
3-phenyl-4-[phenyl(sulanyl)methyl]-2H-uran-5-one

> <FORMULA>
C17H14O2S

> <MASS>
282.360

> <MONOISOTOPIC_MASS>
282.07145

> <CHARGE>
0

> <SMILES>
S[C@H](C1=CC=CC=C1)C=2C(=O)OCC2C3=CC=CC=C3

> <INCHI>
InChI=1S/C17H14O2S/c18-17-15(16(20)13-9-5-2-6-10-13)14(11-19-17)12-7-3-1-4-8-12/h1-10,16,20H,11H2/t16-/m1/s1

> <INCHIKEY>
BSKWCCNKYBCTTI-MRXNPFEDSA-N

$$$$