QUE
  Mrv0541 02231217312D          

 22 24  0  0  0  0            999 V2000
   -2.6029   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    0.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    0.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -2.0112    0.0000 O   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
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04216

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

> <INCHI_KEY>
REFJWTPEDVJJIY-UHFFFAOYSA-N

> <FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.2357

> <EXACT_MASS>
302.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9600965993098791

> <JCHEM_AVERAGE_POLARIZABILITY>
28.535207697849263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.156299464

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.848394398897066

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.379031589669055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9896446830151295

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.8622

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04216

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02732

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Quercetin

> <SYNONYMS>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one; 3,3',4',5,7-pentahydroxyflavone; 3,5,7,3',4'-Pentahydroxyflavone; 3'-HYDROXYKAEMPFEROL; FLAVONE, 3,3',4',5,7-PENTAHYDROXY-; poly (lactide-co-glycolide)-polyethylene glycol nanoparticles encapsulating quercetin; Sophoretin; Xanthaurine

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