Mrv2104 06072104302D          

 21 22  0  0  0  0            999 V2000
   -5.7018    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.8840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    0.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    1.5985    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
 17 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>
PHUB001503

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
KOTTWDFKZULRPN-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>
-1.0074054073005634

> <JCHEM_AVERAGE_POLARIZABILITY>
28.993355349423773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.9270775399999995

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.157354540033946

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.109004303146975

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678025730951873

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
77.44729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$