AGI
  Mrv0541 02241213222D          

 20 22  0  0  0  0            999 V2000
   -1.9323   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    1.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07352

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

> <INCHI_KEY>
InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.782868838962248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.706689133666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
270.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.629799152740011

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6343262888673715

> <JCHEM_PKA_STRONGEST_BASIC>
-5.174527091489293

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
72.9139

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chamomile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

$$$$