Mrv2104 06072104212D          

 34 38  0  0  1  0            999 V2000
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    7.3866  -25.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544  -25.7949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4267  -24.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866  -26.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704  -24.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1710  -26.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4793  -25.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2313  -24.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724  -23.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755  -26.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569  -25.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730  -24.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8918  -26.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8918  -25.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894  -23.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281  -22.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569  -26.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594  -23.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7167  -25.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353  -22.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941  -23.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764  -22.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408  -26.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433  -24.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2433  -24.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9566  -25.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8160  -24.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999  -25.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000338

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(\C=C/C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m1/s1

> <INCHI_KEY>
FQWLMRXWKZGLFI-HQAJZZHBSA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.478

> <EXACT_MASS>
454.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.034380784524187386

> <JCHEM_AVERAGE_POLARIZABILITY>
47.71513840650023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.960494469999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.21780284216883

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.781727413567006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905960186217036

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
130.03950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-ε-viniferin

> <JCHEM_VEBER_RULE>
0

$$$$