Mrv1718006171818292D          

 21 23  0  0  0  0            999 V2000
   -0.3604    0.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.2020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3604   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7936    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  8  1  0  0  0  0
  6  3  2  0  0  0  0
  4  7  1  6  0  0  0
  8  4  1  0  0  0  0
  9  2  2  0  0  0  0
 10 13  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14 16  2  0  0  0  0
 15  7  2  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
  8 18  1  1  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
  3  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14086

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/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/t13-,15+/m0/s1

> <INCHI_KEY>
PFTAWBLQPZVEMU-DZGCQCFKSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.8872798853884

> <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

> <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>
9.624022697297178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.99970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-catechol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14086

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Cianidanol

> <SYNONYMS>
(+)-catechin; (+)-Catechol; (+)-Cyanidan-3-ol; (+)-Cyanidanol; (2R,3S)-(+)-Catechin; (2R,3S)-catechin; Catechin; Catechuic acid; Cianidanol; Cianidanolum; D-(+)-Catechin; d-Catechin; D-Catechol

> <PRODUCTS>
Slim 2

> <SALTS>
Cianidanol hydrate

$$$$