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
> <DRUGBANK_ID>
DB04216

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quercetin

> <SYNONYMS>
3,5,7,3',4'-Pentahydroxyflavone

> <CHEMICAL_FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.2357

> <EXACT_MASS>
302.042652674

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

> <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>
InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
7.79

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.16

> <ALOGPS_LOGS>
-3.1

> <JCHEM_POLARIZABILITY>
28.54

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
76.86

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

$$$$