CDK     1030232202

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.7157   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   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  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  6  0  0  0 
  7  4  1  0  0  0  0 
  5  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 11  1  6  0  0  0 
  8 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
 11 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 12 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 15 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:220735

> <NAME>
3S*,4R*-dihydroxy-4-(4′-methoxyphenyl)-3,4-dihydro-2(1H)-quinolinone

> <STAR>
2

> <IUPAC_NAME>
(3R,4S)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one

> <FORMULA>
C16H15NO4

> <MASS>
285.299

> <MONOISOTOPIC_MASS>
285.10011

> <CHARGE>
0

> <SMILES>
O=C1NC2=C(C=CC=C2)[C@@]([C@H]1O)(O)C3=CC=C(OC)C=C3

> <INCHI>
InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16-/m0/s1

> <INCHIKEY>
VJLVPUFVTPJHDI-HOCLYGCPSA-N

$$$$