44259791
  Mrv2104 01252308502D          

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    6.7073   -0.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4219   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -3.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5639   -2.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1349   -2.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1349   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2784   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0789    1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8507    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
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 25  3  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB002573

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14?,15?,17-,18-,21+,22?,23?,24?,28-,29-/s2

> <INCHI_KEY>
ZZNVCZGRNCQHCQ-VMLNRBFWNA-N

> <FORMULA>
C29H34O18

> <MOLECULAR_WEIGHT>
670.573

> <EXACT_MASS>
670.174514255

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.603192976692992

> <JCHEM_AVERAGE_POLARIZABILITY>
64.09117253267966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[(2R,5S)-3,4,5-trihydroxy-6-({[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.9274481513333335

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.372943836755168

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.902751336003259

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860438288162

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
152.6342999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spinacetin 3-gentiobioside

> <JCHEM_VEBER_RULE>
0

$$$$