Mrv1718006171818342D          

 22 23  0  0  0  0            999 V2000
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    1.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 11  1  6  0  0  0
  6 14  1  1  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
 12  8  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002721

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1

> <INCHI_KEY>
OFUMQWOJBVNKLR-NQQJLSKUSA-N

> <FORMULA>
C15H16O7

> <MOLECULAR_WEIGHT>
308.286

> <EXACT_MASS>
308.089602855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.58343846428179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol hydrate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.795107015333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.62402269729718

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.9997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-catechin hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002721

> <NAME>
Cianidanol hydrate

> <DRUG_DRUGBANK_ID>
DB14086

> <DRUG_NAME>
Cianidanol

> <CAS_NUMBER>
88191-48-4

$$$$