Phlorin
  Mrv2104 06072104312D          

 20 21  0  0  0  0            999 V2000
    0.1326    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    2.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -0.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    1.2007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4397    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397   -0.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7253   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7253    2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    1.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -0.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    2.4382    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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 13  1  0  0  0  0
  9 16  1  1  0  0  0
 10 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001686

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1C[C@@H](OC2=CC(O)=CC(O)=C2)C(O)[C@@H](O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C13H18O7/c14-5-6-1-10(12(18)13(19)11(6)17)20-9-3-7(15)2-8(16)4-9/h2-4,6,10-19H,1,5H2/t6-,10-,11?,12?,13+/s2

> <INCHI_KEY>
XQHXAOBGHLLCBT-NVYCWWMGNA-N

> <FORMULA>
C13H18O7

> <MOLECULAR_WEIGHT>
286.28

> <EXACT_MASS>
286.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006503554847973904

> <JCHEM_AVERAGE_POLARIZABILITY>
28.09163892066526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,6R)-4-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.2471454456666673

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.665511519064449

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.214071400887553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6322794435742285

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
67.8832

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,6R)-4-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$