Mrv0541 02271201282D          

 20 21  0  0  0  0            999 V2000
    1.5004   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 12 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041553

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)11-6-13(18)14(19)7-12(11)17/h2-8,16-19H,1H3

> <INCHI_KEY>
MPGFHNNVFUGPOX-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.2687

> <EXACT_MASS>
274.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.978325625499885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.3439581459999994

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.499741874100634

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.947700309211625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8379913872391915

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
73.68080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-Hydroxy-O-desmethylangolensin

$$$$