Mrv2104 12212309492D          

 25 27  0  0  1  0            999 V2000
   19.5428  -12.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9716  -14.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005  -15.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6307  -12.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6859  -10.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1147  -11.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2571  -14.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2571  -13.3514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5428  -14.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8282  -14.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8282  -13.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9716  -12.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0909  -14.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0909  -12.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9716  -12.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6859  -13.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3435  -14.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3435  -13.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6859  -11.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4004  -12.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4004  -12.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4003  -10.4642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.9878   -9.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8127  -11.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1147  -10.0517    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
  5 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002313

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
VBSMBNMUYITMLB-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>
-1.005713441980218

> <JCHEM_AVERAGE_POLARIZABILITY>
33.896620791399286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
-0.08536029932461343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.352866715133281

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3311274086873977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2940776371723

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
83.9915

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$