-ISIS-  08091621332D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0083    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.0000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.7292   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -1.4917    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0792   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13  2  2  0  0  0  0
 14  2  2  0  0  0  0
 15  5  2  0  0  0  0
 16  8  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  2  0  0  0  0
  3 11  2  0  0  0  0
 10  8  1  0  0  0  0
 20 21  2  0  0  0  0
M  CHG  1  12  -1
M  END
>  <ID> (BBL000835)
BBL000835

>  <SALTDATA> (BBL000835)
Na+/H2O

>  <Rotatable_Bonds> (BBL000835)
2

>  <logP> (BBL000835)
2.103

>  <PSA> (BBL000835)
140.18

>  <H_Donors> (BBL000835)
2

>  <H_Acceptors> (BBL000835)
7

>  <Number_of_rings> (BBL000835)
3

>  <NAME> (BBL000835)
3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

>  <Mol_Weight> (BBL000835)
319.27

>  <Mol_Formula> (BBL000835)
C14H7O7S

>  <Smiles> (BBL000835)
O=C1c2ccccc2C(=O)c2c1cc(c(c2O)O)S(=O)(=O)[O-]

>  <Alternative_identifier> (BBL000835)
MFCD00982064

$$$$