Mrv2104 06072104292D          

 21 22  0  0  0  0            999 V2000
   -3.5584   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -2.8088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -3.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -2.0944    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
M  END
> <DATABASE_ID>
PHUB001412

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=CC(OS(O)(=O)=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-OWOJBTEDSA-N

> <FORMULA>
C14H12O6S

> <MOLECULAR_WEIGHT>
308.3

> <EXACT_MASS>
308.03545928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.05776372626072

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98596487891442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-hydroxy-5-[(1E)-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>
8.299440684655368

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1264615042099537

> <JCHEM_PKA_STRONGEST_BASIC>
-6.450100726141477

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
77.4473

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resveratrol-3-O-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$