Mrv2104 05262313282D          

 23 24  0  0  0  0            999 V2000
   -3.6383    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    1.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -1.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -0.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003010

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C=C1/COC(O)CC1CC(=O)OCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H22O6/c1-2-12-10-23-17(21)9-13(12)8-16(20)22-6-5-11-3-4-14(18)15(19)7-11/h2-4,7,13,17-19,21H,5-6,8-10H2,1H3/b12-2+

> <INCHI_KEY>
BDINPZLWWLXJIT-SWGQDTFXNA-N

> <FORMULA>
C17H22O6

> <MOLECULAR_WEIGHT>
322.357

> <EXACT_MASS>
322.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001362222554376835

> <JCHEM_AVERAGE_POLARIZABILITY>
34.205189598066866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate

> <JCHEM_LOGP>
1.8271496303333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26647207040064

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.284426956246556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9156363152480176

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
85.0539

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$