Mrv2104 06072104302D          

 21 22  0  0  0  0            999 V2000
   -7.6751    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6751   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3896   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -1.6303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -2.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567   -1.6303    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
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 15 11  2  0  0  0  0
 11 16  1  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
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
  9 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
M  END
> <DATABASE_ID>
PHUB001502

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1-

> <INCHI_KEY>
DULQFFCIVGYOFH-UPHRSURJSA-N

> <FORMULA>
C14H12O6S

> <MOLECULAR_WEIGHT>
308.3

> <EXACT_MASS>
308.03545928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0187985904818757

> <JCHEM_AVERAGE_POLARIZABILITY>
28.608636485346285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.9270775399999995

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.799440684642475

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1264615041943813

> <JCHEM_PKA_STRONGEST_BASIC>
-5.950100726141477

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
77.44729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$