Mrv2104 09152309472D          

 26 28  0  0  1  0            999 V2000
    3.5482    2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   -1.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    1.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -1.4805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -1.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -2.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -1.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    3.5690    0.0000 C   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
  4  7  1  0  0  0  0
  7  8  1  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
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 21  6  1  0  0  0  0
 18 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
  1 20  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001104

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O)C=C2O1

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

> <INCHI_KEY>
QRULBSSBAHHSES-UHFFFAOYSA-N

> <FORMULA>
C16H14O9S

> <MOLECULAR_WEIGHT>
382.34

> <EXACT_MASS>
382.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2826216437925897

> <JCHEM_AVERAGE_POLARIZABILITY>
35.785366560852395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.552123438333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.407987432904368

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.478085465160953

> <JCHEM_PKA_STRONGEST_BASIC>
-4.622861406655721

> <JCHEM_POLAR_SURFACE_AREA>
139.59000000000003

> <JCHEM_REFRACTIVITY>
87.7448

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$