CDK     1030232202

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.5724    0.0000    0.0000 S   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
    2.8579   -0.4125    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
    2.1435    0.0000    0.0000 C   0  0  2  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
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 N   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
    5.7159   -1.2375    0.0000 O   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
    4.2870    1.2375    0.0000 O   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
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 O   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
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    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
    0.7145    0.8250    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
    7.1449   -1.2375    0.0000 O   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
    7.1449    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.8250    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
    7.1449    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.2375    0.0000 O   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
    8.5738    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 13  2  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  2  0  0  0  0 
  9 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 11 18  2  0  0  0  0 
 12 19  1  0  0  0  0 
 14 20  2  0  0  0  0 
 14 21  1  0  0  0  0 
 17 22  2  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 23 26  1  0  0  0  0 
 24 27  2  0  0  0  0 
 25 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 13 18  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:221977

> <NAME>
Fibrostatin F

> <STAR>
2

> <IUPAC_NAME>
(2R)-2-acetamido-3-[[1-hydroxy-7-(hydroxymethyl)-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl]methylsulanyl]propanoic acid

> <FORMULA>
C19H21NO9S

> <MASS>
439.440

> <MONOISOTOPIC_MASS>
439.09370

> <CHARGE>
0

> <SMILES>
S(CC1=C(O)C=2C(=O)C(=C(OC)C(C2C=C1OC)=O)CO)C[C@H](NC(=O)C)C(=O)O

> <INCHI>
InChI=1S/C19H21NO9S/c1-8(22)20-12(19(26)27)7-30-6-11-13(28-2)4-9-14(16(11)24)15(23)10(5-21)18(29-3)17(9)25/h4,12,21,24H,5-7H2,1-3H3,(H,20,22)(H,26,27)/t12-/m0/s1

> <INCHIKEY>
PGMKDNCWQLCJOK-LBPRGKRZSA-N

$$$$