Mrv0541 02271201312D          

 20 22  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -0.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  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
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041537

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C2OCC(CC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3

> <INCHI_KEY>
UIGOOLXQMJUBBW-UHFFFAOYSA-N

> <FORMULA>
C16H16O4

> <MOLECULAR_WEIGHT>
272.2958

> <EXACT_MASS>
272.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.296117185913506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0340066116666664

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.480815035071176

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877309637280817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558233044995405

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
75.42340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4',7-Dihydroxy-6-methoxyisoflavan

$$$$