Mrv2104 03222310522D          

 20 20  0  0  0  0            999 V2000
    0.3572    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -0.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -2.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -3.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -3.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 14  1  0  0  0  0
  9 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002842

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CC1=CC=C(OS(O)(=O)=O)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O10S2/c9-8(10)4-5-1-2-6(17-19(11,12)13)7(3-5)18-20(14,15)16/h1-3H,4H2,(H,9,10)(H,11,12,13)(H,14,15,16)

> <INCHI_KEY>
CSVJXGGAYRYCRL-UHFFFAOYSA-N

> <FORMULA>
C8H8O10S2

> <MOLECULAR_WEIGHT>
328.26

> <EXACT_MASS>
327.955888806

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9999379498011205

> <JCHEM_AVERAGE_POLARIZABILITY>
26.15212807506632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3,4-bis(sulfooxy)phenyl]acetic acid

> <JCHEM_LOGP>
0.053236769333333156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.2501907219304615

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.938162717066128

> <JCHEM_POLAR_SURFACE_AREA>
164.49999999999997

> <JCHEM_REFRACTIVITY>
61.31100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-bis(sulfooxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$