Mrv0541 05061310002D          

 25 28  0  0  0  0            999 V2000
   -1.3693   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -3.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 11  1  0  0  0  0
 24  6  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016893

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(OC2=C(C(O)=CC3=C2OCO3)C1=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O8/c1-22-17-13(21)12-10(20)5-11-15(24-6-23-11)16(12)25-14(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3

> <INCHI_KEY>
NOZQEJFGIXKUPM-UHFFFAOYSA-N

> <FORMULA>
C17H12O8

> <MOLECULAR_WEIGHT>
344.2724

> <EXACT_MASS>
344.05321736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78218788637191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2H,6H-[1,3]dioxolo[4,5-h]chromen-6-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.1959256426666665

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.95572181097359

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.335135487256867

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5380931597999155

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
85.39940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
wharangin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016893

> <GENERIC_NAME>
Wharangin

$$$$