Mrv2104 02212418372D          

 24 26  0  0  0  0            999 V2000
    3.6914    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -0.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -1.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    0.5500    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  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 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 12 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003028

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)

> <INCHI_KEY>
UQUHXFINOFUDCC-UHFFFAOYSA-N

> <FORMULA>
C15H10O8S

> <MOLECULAR_WEIGHT>
350.3

> <EXACT_MASS>
350.009638456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9969128409862791

> <JCHEM_AVERAGE_POLARIZABILITY>
32.111527183301305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
2.2313757873333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.890191114581981

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.508218370678629

> <JCHEM_PKA_STRONGEST_BASIC>
-5.384860978066277

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
82.90569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
apigenin 7-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$