Mrv2104 03212315512D          

 19 19  0  0  0  0            999 V2000
    0.3573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.8249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -0.4123    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 13  1  0  0  0  0
  7 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002816

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O10S2/c8-7(9)4-1-2-5(16-18(10,11)12)6(3-4)17-19(13,14)15/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15)

> <INCHI_KEY>
OQJVPDPCTDBYQQ-UHFFFAOYSA-N

> <FORMULA>
C7H6O10S2

> <MOLECULAR_WEIGHT>
314.24

> <EXACT_MASS>
313.940238741

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9990510993923163

> <JCHEM_AVERAGE_POLARIZABILITY>
24.159587276740826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis(sulfooxy)benzoic acid

> <JCHEM_LOGP>
0.07307138799999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.5076066522923735

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1921779884086408

> <JCHEM_POLAR_SURFACE_AREA>
164.5

> <JCHEM_REFRACTIVITY>
57.259600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$