Mrv2104 04132312282D          

 23 25  0  0  0  0            999 V2000
    1.3883    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -1.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.0309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -2.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -2.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -0.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002863

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=C2C(C3OC(=O)C(=C)C3CC1)C(COS(O)(=O)=O)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1/C15H16O7S/c1-7-3-4-10-8(2)15(17)22-14(10)13-9(5-11(16)12(7)13)6-21-23(18,19)20/h5,10,13-14H,2-4,6H2,1H3,(H,18,19,20)

> <INCHI_KEY>
QHNIIDCKKSETDB-UHFFFAOYNA-N

> <FORMULA>
C15H16O7S

> <MOLECULAR_WEIGHT>
340.35

> <EXACT_MASS>
340.061674029

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9766621341728533

> <JCHEM_AVERAGE_POLARIZABILITY>
32.79749904908877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxy)sulfonic acid

> <JCHEM_LOGP>
1.3824064483333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.460813381110379

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6216754492873524

> <JCHEM_PKA_STRONGEST_BASIC>
-6.319245621459055

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
80.2862

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-9-yl}methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$