Mrv0541 05061312052D          

 39 42  0  0  0  0            999 V2000
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    1.4122    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    4.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -3.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -4.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    1.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    5.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    2.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -2.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -0.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
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 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
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 21 20  1  0  0  0  0
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 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033878

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+

> <INCHI_KEY>
VMMVZVPAYFZNBM-FPYGCLRLSA-N

> <FORMULA>
C26H30O13

> <MOLECULAR_WEIGHT>
550.5086

> <EXACT_MASS>
550.168641046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.260327727147626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.08506219066666768

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.088961224527841

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.776124965067509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925692672834

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999993

> <JCHEM_REFRACTIVITY>
131.63429999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licuroside

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neolicuroside

> <CAS>
120926-46-7

$$$$