Mrv2104 12202310312D          

 21 23  0  0  0  0            999 V2000
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  2  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001970

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1)C1=C(OC2=O)C=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O7S/c14-7-1-3-9-10-4-2-8(20-21(16,17)18)6-12(10)19-13(15)11(9)5-7/h1-6,14H,(H,16,17,18)

> <INCHI_KEY>
WMPNAWQWWZFJTQ-UHFFFAOYSA-N

> <FORMULA>
C13H8O7S

> <MOLECULAR_WEIGHT>
308.26

> <EXACT_MASS>
307.999073772

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3092161349049187

> <JCHEM_AVERAGE_POLARIZABILITY>
27.65714924980323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid

> <JCHEM_LOGP>
1.8428834516666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.3490800368494344

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3339345431080245

> <JCHEM_PKA_STRONGEST_BASIC>
-7.061954773530628

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
70.8927

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$