Mrv0541 02271201282D          

 19 20  0  0  0  0            999 V2000
    1.4289   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
M  END
> <DATABASE_ID>
CHEM041514

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-8,16-18H,1H2

> <INCHI_KEY>
MPNKZWIUITZJCR-UHFFFAOYSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.812361794423367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.694578172

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.810108014477263

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.716540156433847

> <JCHEM_PKA_STRONGEST_BASIC>
-5.922553552955372

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
71.50330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Dehydro-O-desmethylangolensin

$$$$