Mrv2104 03222310102D          

 26 28  0  0  0  0            999 V2000
    3.6278    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    1.0311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    1.0315    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002141

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(OS(O)(=O)=O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C16H14O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-6,14,17-18H,7H2,1H3,(H,20,21,22)

> <INCHI_KEY>
SKHOIXCPISQFMS-UHFFFAOYNA-N

> <FORMULA>
C16H14O9S

> <MOLECULAR_WEIGHT>
382.34

> <EXACT_MASS>
382.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0596837087040205

> <JCHEM_AVERAGE_POLARIZABILITY>
35.89857106079061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.2021234383333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.209999983866394

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4799939069895958

> <JCHEM_PKA_STRONGEST_BASIC>
-4.623029990996031

> <JCHEM_POLAR_SURFACE_AREA>
139.59000000000003

> <JCHEM_REFRACTIVITY>
87.74479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$