Mrv0541 02271201282D          

 21 22  0  0  0  0            999 V2000
    1.5990   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -3.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -2.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.0514    0.0000 C   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
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041554

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(C(=O)C(C)C2=CC=C(O)C=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O5/c1-9(10-3-5-11(17)6-4-10)16(20)12-7-15(21-2)14(19)8-13(12)18/h3-9,17-19H,1-2H3

> <INCHI_KEY>
NAIOQCWMMFVXSV-UHFFFAOYSA-N

> <FORMULA>
C16H16O5

> <MOLECULAR_WEIGHT>
288.2952

> <EXACT_MASS>
288.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.842797847672518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.4898522019999993

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.51457523794382

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.281226862136938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.841032501420874

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
78.16310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$