Mrv2104 10222109372D          

 24 26  0  0  0  0            999 V2000
   -1.0658    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219    0.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.1964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 15 16  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002143

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C15H12O8S/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/h1-6,13,16-17H,7H2,(H,19,20,21)

> <INCHI_KEY>
LCXKYLMSILXZFG-UHFFFAOYNA-N

> <FORMULA>
C15H12O8S

> <MOLECULAR_WEIGHT>
352.31

> <EXACT_MASS>
352.02528852

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0630078931536633

> <JCHEM_AVERAGE_POLARIZABILITY>
32.6405393350757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
2.3597947039999996

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.197727116979582

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4143523282251045

> <JCHEM_PKA_STRONGEST_BASIC>
-4.955325823130645

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
81.2816

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$