5281761
  Mrv0541 02271201352D          

 24 25  0  0  1  0            999 V2000
    3.5220   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  1  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025637

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1

> <INCHI_KEY>
WQSDYZZEIBAPIN-VBQORRLJSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.298

> <EXACT_MASS>
342.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.43527321646552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.5057791433333332

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.05524966156676

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207991379995423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
79.4529

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-caffeoyl-β-D-glucose

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-O-Caffeoyl-beta-D-glucose

$$$$