Mrv2104 03222309002D          

 33 35  0  0  1  0            999 V2000
    2.4966    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -2.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -2.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -2.7120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    2.7119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -2.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -3.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    2.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    3.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    1.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.2622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -0.6622    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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 12 18  1  0  0  0  0
  1 20  1  0  0  0  0
 21  6  1  0  0  0  0
 21 23  1  0  0  0  0
 18 22  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  2  0  0  0  0
 23 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 25  1  0  0  0  0
 14 19  1  0  0  0  0
 19 30  1  0  0  0  0
 30 33  2  0  0  0  0
 30 32  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002821

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O14S3/c1-8-2-3-9(4-12(8)29-32(21,22)23)13-7-11(17)16-14(27-13)5-10(28-31(18,19)20)6-15(16)30-33(24,25)26/h2-6,13H,7H2,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)

> <INCHI_KEY>
IXQMVGMWVLYKMK-UHFFFAOYSA-N

> <FORMULA>
C16H14O14S3

> <MOLECULAR_WEIGHT>
526.45

> <EXACT_MASS>
525.954568653

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0000000070706156

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45245508475313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-methyl-5-[4-oxo-5,7-bis(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
1.2725894006666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.5401396151661744

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0744245872573077

> <JCHEM_PKA_STRONGEST_BASIC>
-4.964590539195764

> <JCHEM_POLAR_SURFACE_AREA>
217.09999999999997

> <JCHEM_REFRACTIVITY>
106.30639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{2-methyl-5-[4-oxo-5,7-bis(sulfooxy)-2,3-dihydro-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$