Mrv1909 12101918532D          

 21 23  0  0  0  0            999 V2000
   -1.0583    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    0.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -1.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    1.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15584

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1

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

> <INCHI_KEY>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.2363

> <EXACT_MASS>
286.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.727516971367624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.4031238119999996

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.069737474065183

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.574503414493813

> <JCHEM_PKA_STRONGEST_BASIC>
-5.38235824096273

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
74.8948

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Luteolin

> <SYNONYMS>
Digitoflavone; Flacitran; Luteoline; Luteolol; Salifazide

$$$$