Mrv2104 06072104312D          

 22 23  0  0  0  0            999 V2000
   -1.1043   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -2.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -4.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -4.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001582

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC=C(C=C2)C(O)=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)

> <INCHI_KEY>
DKNOHNCMCYDVLT-UHFFFAOYNA-N

> <FORMULA>
C13H14O9

> <MOLECULAR_WEIGHT>
314.246

> <EXACT_MASS>
314.063782031

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9978201721147097

> <JCHEM_AVERAGE_POLARIZABILITY>
28.283542587795353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.6205301529999996

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.341769454278267

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0259087917497633

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383488

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
67.30690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$