Mrv2104 02282400482D          

 22 24  0  0  0  0            999 V2000
   -2.5000    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -1.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    1.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.6009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -0.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 11  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
 15 16  2  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  2 18  1  0  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003100

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(CC(CO2)C2=CC=C(OS(O)(=O)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)

> <INCHI_KEY>
UXOJWGSGKUYMIA-UHFFFAOYNA-N

> <FORMULA>
C15H14O6S

> <MOLECULAR_WEIGHT>
322.33

> <EXACT_MASS>
322.051109345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0016324293163894

> <JCHEM_AVERAGE_POLARIZABILITY>
31.07286682850245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl]oxidanesulfonic acid

> <JCHEM_LOGP>
2.716364531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.786455841881905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.048332647940368

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856551252747292

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
78.952

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$