101248035
  Mrv2104 01252313102D          

 41 45  0  0  0  0            999 V2000
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    8.4000   -1.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050   -3.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832   -2.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139    1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    2.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    1.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9814    3.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.6232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6855   -2.3456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1334   -2.9587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3798   -2.6232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5219   -2.6232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -1.7982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -1.7982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2730   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2986   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332    2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621    2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524    3.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653    3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 20  1  1  6  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
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  3 23  1  0  0  0  0
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  7 27  1  0  0  0  0
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  9 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000894

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/s2

> <INCHI_KEY>
YSXNEFJASLJGTK-BFAGBTFNNA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.495

> <EXACT_MASS>
580.142820202

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017561479708967803

> <JCHEM_AVERAGE_POLARIZABILITY>
55.84370572799766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.1414433413333338

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.720757938305276

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.296778229262129

> <JCHEM_PKA_STRONGEST_BASIC>
-3.142379140564365

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
133.70939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$