Mrv0541 05061311512D          

 26 29  0  0  0  0            999 V2000
   -2.2168    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 24  7  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033647

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OCOC2=CC(=C1)C1CC(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-22-13-3-8(4-14-18(13)25-7-24-14)11-5-9(19)15-12(26-11)6-10(20)17(23-2)16(15)21/h3-4,6,11,20-21H,5,7H2,1-2H3

> <INCHI_KEY>
OPMVFPLFBRWXER-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88893147328497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-6-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.446564308333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.158158517837476

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.438702678643965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.004049426804662

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
88.0022

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agamanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Agamanone

> <CAS>
143381-59-3

$$$$