Mrv2104 06072104302D          

 26 28  0  0  1  0            999 V2000
    1.4358   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   -1.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -1.2357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -0.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -1.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -2.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 22 23  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
M  END
> <DATABASE_ID>
PHUB001580

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O10S/c16-8-2-1-6(3-9(8)17)15-14(20)13(19)12-10(18)4-7(5-11(12)24-15)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)

> <INCHI_KEY>
JBZKUBCDMZUWNG-UHFFFAOYSA-N

> <FORMULA>
C15H10O10S

> <MOLECULAR_WEIGHT>
382.3

> <EXACT_MASS>
381.999467696

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.730091325280915

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94422246360373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.680986117666667

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.6748608537365355

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6066821209238245

> <JCHEM_PKA_STRONGEST_BASIC>
-4.116860606105872

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
86.85399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 7-O-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$