FSE
  Mrv0541 02241213392D          

 21 23  0  0  0  0            999 V2000
   -2.6949   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -0.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    1.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    0.3714    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
  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>
DB07795

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H

> <INCHI_KEY>
XHEFDIBZLJXQHF-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.2363

> <EXACT_MASS>
286.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8639860573004826

> <JCHEM_AVERAGE_POLARIZABILITY>
27.63536387895102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.8098647856666665

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.481610772232772

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3180160019747795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.856247726581812

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
74.88130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07795

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fisetin

> <SYNONYMS>
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one; 3,3',4',7-Tetrahydroxyflavone; 3,7,3',4'-tetrahydroxyflavone; 5-Desoxyquercetin; 7,3',4'-Trihydroxyflavonol

$$$$