Mrv2104 12212315272D          

 20 21  0  0  0  0            999 V2000
   -2.6339    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -0.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5310    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0061   -1.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    1.0251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    1.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.6127    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
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  6  0  0  0
 11 13  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002187

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OS(O)(=O)=O)C=C(C[C@H]2CCC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C12H14O7S/c1-17-10-4-2-8(6-9-3-5-12(13)18-9)7-11(10)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)/t9-/s2

> <INCHI_KEY>
UUTUSNHPOCKXMX-IMWMWJONNA-N

> <FORMULA>
C12H14O7S

> <MOLECULAR_WEIGHT>
302.3

> <EXACT_MASS>
302.046023965

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9910706653191076

> <JCHEM_AVERAGE_POLARIZABILITY>
27.88776448624069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-methoxy-5-{[(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>
-2.044906190041359

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913661147032847

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
67.7818

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$