Mrv2104 06072104302D          

 25 26  0  0  0  0            999 V2000
   -3.4869   -1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    0.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -2.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565   -3.0238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824   -2.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -3.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    0.9119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    0.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    0.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    1.7369    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
 15 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>
PHUB001486

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
AUJFEUYHBMJMOQ-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>
-2.0099889202730483

> <JCHEM_AVERAGE_POLARIZABILITY>
35.47244500952185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
2.4517641936666665

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.055758368471578

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.740966089508562

> <JCHEM_PKA_STRONGEST_BASIC>
-6.450100899206635

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
87.43909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$