Mrv2104 06072104342D          

 25 27  0  0  0  0            999 V2000
    1.1706   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -1.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.9830    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001925

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C19H20O6/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/h12,14-17,20H,1-7H2

> <INCHI_KEY>
MSTZNVVCBOEAGA-UHFFFAOYNA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2551637740055841e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10057279282217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.6083411393333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.981724032193732

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.896377153746238

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844123071991972

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
88.1663

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9-trimethylidene-2,8-dioxo-hexahydro-3aH-azuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$