MYF
  Mrv0541 02241213572D          

 22 24  0  0  0  0            999 V2000
    1.8691    4.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    4.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    2.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08230

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66278959352546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
302.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.099558490333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
302.2357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.240599369526555

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.627726080475047

> <JCHEM_PKA_STRONGEST_BASIC>
-5.174528040690228

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.87570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE

$$$$