Mrv2104 03172314302D          

 17 17  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001375

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
IACOAKYXFIWAQN-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.23

> <EXACT_MASS>
262.014723836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998454207558591

> <JCHEM_AVERAGE_POLARIZABILITY>
23.107031848410987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid

> <JCHEM_LOGP>
0.6744441716666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1892189355685514

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2466080831481268

> <JCHEM_PKA_STRONGEST_BASIC>
-4.919168737537945

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
55.801500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
homovanillic acid sulfate

> <JCHEM_VEBER_RULE>
0

$$$$