Mrv2104 12212309372D          

 20 21  0  0  1  0            999 V2000
   22.3942   -4.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5681   -4.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0868   -5.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2667   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7793   -5.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1121   -6.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9382   -6.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4195   -6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2456   -6.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5784   -6.9388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.3333   -6.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9172   -7.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8237   -7.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9591   -5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4718   -6.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6458   -6.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3902   -7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0559   -7.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0559   -8.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7274   -7.2895    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
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002216

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(C[C@H]2CCC(=O)O2)=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)/t9-/m1/s1

> <INCHI_KEY>
FYRRHCSCZYSADR-SECBINFHSA-N

> <FORMULA>
C12H14O7S

> <MOLECULAR_WEIGHT>
302.3

> <EXACT_MASS>
302.046023965

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999991651175

> <JCHEM_AVERAGE_POLARIZABILITY>
28.011148717667538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-methoxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
1.2859027643333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0779261468112624

> <JCHEM_PKA_STRONGEST_BASIC>
-4.915055610837539

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
67.7818

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2-methoxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$