Mrv2104 03222308582D          

 29 31  0  0  1  0            999 V2000
    3.5430    0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -2.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -2.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    2.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -2.9119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    2.5120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -2.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -3.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -3.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    2.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    3.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    1.6871    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
  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
  1 20  1  0  0  0  0
 21  6  1  0  0  0  0
 21 23  1  0  0  0  0
 18 22  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  2  0  0  0  0
 23 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002820

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O11S2/c1-8-2-3-9(4-12(8)26-28(19,20)21)13-7-11(18)16-14(25-13)5-10(17)6-15(16)27-29(22,23)24/h2-6,13,17H,7H2,1H3,(H,19,20,21)(H,22,23,24)

> <INCHI_KEY>
KFOXEUDWZTZSJW-UHFFFAOYSA-N

> <FORMULA>
C16H14O11S2

> <MOLECULAR_WEIGHT>
446.4

> <EXACT_MASS>
445.997753619

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.280184205092775

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89141001420303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.7479027469999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.0769990432225303

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.714085860695767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.957041022041693

> <JCHEM_POLAR_SURFACE_AREA>
173.73

> <JCHEM_REFRACTIVITY>
96.31459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$