KMP
  Mrv0541 02231215462D          

 21 23  0  0  0  0            999 V2000
   -2.4633   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    0.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -2.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -2.0059    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 21  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 20  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 19  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 18  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01852

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

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

> <INCHI_KEY>
IYRMWMYZSQPJKC-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>
-0.9551061418837139

> <JCHEM_AVERAGE_POLARIZABILITY>
27.594716193157314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.4598647856666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.855745021331886

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3798758258778765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.921626650503836

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
74.8813

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01852

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Kaempherol

$$$$