Mrv0541 02241220282D          

 22 25  0  0  0  0            999 V2000
    1.0721    0.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -3.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -3.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    3.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    1.5671    0.0000 O   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
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011342

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=CC=C1C1=COC2=C(C(O)=C3OCOC3=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O6/c17-10-4-2-1-3-8(10)9-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(9)18/h1-6,17,19H,7H2

> <INCHI_KEY>
ITRQVDOUFMSYII-UHFFFAOYSA-N

> <FORMULA>
C16H10O6

> <MOLECULAR_WEIGHT>
298.247

> <EXACT_MASS>
298.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.83333475943549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-7-(2-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.0036711789999995

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.130041214694174

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.4791643619149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3898276097924365

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
75.46890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
irisone B

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011342

> <GENERIC_NAME>
Irisone B

$$$$