Mrv2104 03172309162D          

 25 27  0  0  0  0            999 V2000
   -1.8973    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -0.5464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2462    0.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4683    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    2.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    1.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    1.1937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    1.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    0.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
  8 12  1  6  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 14 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002147

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15-/s2

> <INCHI_KEY>
RTMISWLJQDWIPT-DDOUFSBJNA-N

> <FORMULA>
C15H14O9S

> <MOLECULAR_WEIGHT>
370.33

> <EXACT_MASS>
370.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0197878390590083

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14668776338672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
-0.7182672426801425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.85985619423921

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2988465162721723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.303826951268696

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
83.99149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$