Mrv2104 12212309482D          

 25 27  0  0  1  0            999 V2000
   19.5428   -7.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9716   -8.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   -9.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6307   -7.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6859   -5.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1147   -5.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2571   -8.4584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2571   -7.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5428   -8.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8282   -8.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8282   -7.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9716   -7.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0909   -8.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0909   -7.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9716   -6.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6859   -7.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3435   -8.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3435   -7.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6859   -5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4004   -7.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4004   -6.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3909  -10.1450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117  -10.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9702   -9.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6814  -10.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002312

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m0/s1

> <INCHI_KEY>
MWSSRHFQMROXGK-WFASDCNBSA-N

> <FORMULA>
C15H14O9S

> <MOLECULAR_WEIGHT>
370.33

> <EXACT_MASS>
370.035853205

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.017455132856447

> <JCHEM_AVERAGE_POLARIZABILITY>
34.072780267175865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.7176238683920326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.942468537611457

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.297656160170727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.30947498850145

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
83.9915

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$