G50
  Mrv0541 02241213402D          

 20 21  0  0  0  0            999 V2000
   -0.2544   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -2.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -2.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2 19  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4 20  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07810

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

> <INCHI_KEY>
InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.852695914494632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
274.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.8955405326666663

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
274.2687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.488801883332911

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.999605260048354

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6084188224477183

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
73.7073

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phloretin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE

$$$$