Mrv0541 05061309082D          

 25 27  0  0  0  0            999 V2000
   -1.6655   -2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018   -3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -2.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -2.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -4.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    1.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -2.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20  7  1  0  0  0  0
 21 13  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015308

> <DATABASE_NAME>
foodb

> <SMILES>
OCC(=C)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2

> <INCHI_KEY>
KHSCYOFDKADJDJ-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.055579406302485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.0448134336666668

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.425167201280306

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.627313135923267

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844123071929464

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
88.98859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saupirin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015308

> <GENERIC_NAME>
Cynaropicrin

$$$$