CDK     1030232200

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.4304   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 O   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
    2.8579    1.2375    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   -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 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  2  0  0  0  0 
 10 16  2  0  0  0  0 
 11 17  2  0  0  0  0 
 14 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 23 22  1  6  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 24 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 25 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
  8 11  1  0  0  0  0 
 12 16  1  0  0  0  0 
 15 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:207623

> <NAME>
Emodacidamide A

> <STAR>
2

> <IUPAC_NAME>
methyl (2S)-3-methyl-2-[(4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]butanoate

> <FORMULA>
C21H19NO8

> <MASS>
413.382

> <MONOISOTOPIC_MASS>
413.11107

> <CHARGE>
0

> <SMILES>
O=C1C2=C(O)C=C(O)C=C2C(=O)C=3C1=C(O)C=C(C(=O)N[C@H](C(=O)OC)C(C)C)C3

> <INCHI>
InChI=1S/C21H19NO8/c1-8(2)17(21(29)30-3)22-20(28)9-4-11-15(13(24)5-9)19(27)16-12(18(11)26)6-10(23)7-14(16)25/h4-8,17,23-25H,1-3H3,(H,22,28)/t17-/m0/s1

> <INCHIKEY>
MJPQABXBKRQYAG-KRWDZBQOSA-N

$$$$