Mrv2104 06072104302D          

 25 26  0  0  0  0            999 V2000
   -2.6010   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -2.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -3.0286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -3.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -3.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -4.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.0999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001487

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O9S2/c15-12-7-11(8-14(9-12)23-25(19,20)21)2-1-10-3-5-13(6-4-10)22-24(16,17)18/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+

> <INCHI_KEY>
DHYDAGFKCXRMSL-OWOJBTEDSA-N

> <FORMULA>
C14H12O9S2

> <MOLECULAR_WEIGHT>
388.36

> <EXACT_MASS>
387.992274314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0385484677554673

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58952782902455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-hydroxy-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
2.4517641936666665

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8600855825399571

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.493510525686878

> <JCHEM_PKA_STRONGEST_BASIC>
-6.542670022098983

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
87.43909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$