Mrv1909 12101918452D          

 19 21  0  0  0  0            999 V2000
   -0.7103   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    1.4581    0.0000 C   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
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15581

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

> <INCHI_KEY>
RTIXKCRFFJGDFG-UHFFFAOYSA-N

> <FORMULA>
C15H10O4

> <MOLECULAR_WEIGHT>
254.2375

> <EXACT_MASS>
254.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.727745149733636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.010254455333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.180444843531813

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.577777051084265

> <JCHEM_PKA_STRONGEST_BASIC>
-5.382203662884746

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
70.933

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chrysin

> <SYNONYMS>
5,7-dihydroxyflavone; Galangin flavanone

$$$$