Mrv2104 06072104282D          

 26 28  0  0  0  0            999 V2000
    1.3740    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -0.3173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.3972    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
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001094

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O

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

> <INCHI_KEY>
AXWNOFHBYPBYNO-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>
-1.1224379066826817

> <JCHEM_AVERAGE_POLARIZABILITY>
35.35050798988159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
2.2021234383333326

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.866810170029532

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.415722977042617

> <JCHEM_PKA_STRONGEST_BASIC>
-4.634381837775399

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
87.7448

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$