Mrv2104 06072104322D          

 22 24  0  0  0  0            999 V2000
   -4.2429    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0995   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8839    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    2.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    1.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
 11 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 21  1  6  0  0  0
 10 13  1  6  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001747

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/s2

> <INCHI_KEY>
NJHJXXLBWQXMRO-AYSIPDSENA-N

> <FORMULA>
C16H16O6

> <MOLECULAR_WEIGHT>
304.298

> <EXACT_MASS>
304.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006690675173249631

> <JCHEM_AVERAGE_POLARIZABILITY>
30.723141378962623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.941001071333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.980026167284308

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307243628972142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2899991857638278

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
78.482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
symplocosidin

> <JCHEM_VEBER_RULE>
0

$$$$