156960869
  Mrv2104 02162409482D          

 24 24  0  0  0  0            999 V2000
    2.4749   -2.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -3.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    0.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    1.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    3.2711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002909

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C1=C([H])C(O[H])=C([H])C(OS(O)(=O)=O)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+

> <INCHI_KEY>
KTPBHOMURDURSV-OWOJBTEDSA-N

> <FORMULA>
C9H8O7S

> <MOLECULAR_WEIGHT>
260.22

> <EXACT_MASS>
259.999073772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9963317444374569

> <JCHEM_AVERAGE_POLARIZABILITY>
22.40568588582872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_LOGP>
1.0536422703333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.911695921719117

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3083622678345086

> <JCHEM_PKA_STRONGEST_BASIC>
-6.043202307709446

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
57.013500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$