Mrv2104 02282400452D          

 22 24  0  0  0  0            999 V2000
   -3.1920    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    0.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0484    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -0.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3353    1.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478    2.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    1.2879    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  6  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 12  2  0  0  0  0
 16 11  1  0  0  0  0
 14 18  1  0  0  0  0
  2 17  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003099

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)[C@H]1COC2=C(C1)C=CC(OS(O)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1/C15H14O6S/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(21-22(17,18)19)8-15(11)20-9-12/h1-6,8,12,16H,7,9H2,(H,17,18,19)/t12-/s2

> <INCHI_KEY>
LKMMHMIATBLMFD-STGVRZAANA-N

> <FORMULA>
C15H14O6S

> <MOLECULAR_WEIGHT>
322.33

> <EXACT_MASS>
322.051109345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9924418615121943

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24833457445981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
2.716364531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.15598711275198

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1175376326662754

> <JCHEM_PKA_STRONGEST_BASIC>
-4.859962294684644

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
78.952

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$