Mrv0541 05061305302D          

 21 23  0  0  0  0            999 V2000
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002733

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC(O)=C1)C1=CC2=CC(O)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-19-12-4-9(3-11(17)7-12)14-6-10-5-13(18)16(20-2)8-15(10)21-14/h3-8,17-18H,1-2H3

> <INCHI_KEY>
GOUSNRMGQRTROZ-UHFFFAOYSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.2794

> <EXACT_MASS>
286.084123558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.254824475282227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.7771225276666662

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.422901142212552

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.80876978104362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.945007977027226

> <JCHEM_POLAR_SURFACE_AREA>
72.06

> <JCHEM_REFRACTIVITY>
76.80100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002733

> <GENERIC_NAME>
Moracin B

$$$$