Mrv2104 07192108492D          

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    1.7855    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9289    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -2.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3273    1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -2.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -4.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4933    0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1964    2.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7  8  2  0  0  0  0
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 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 29 42  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002110

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC3=C(C(=O)C[C@H](O3)C3=CC=C(O)C=C3)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C27H28O17/c28-9-3-1-8(2-4-9)12-7-11(29)15-13(41-12)5-10(40-26-20(34)16(30)18(32)22(43-26)24(36)37)6-14(15)42-27-21(35)17(31)19(33)23(44-27)25(38)39/h1-6,12,16-23,26-28,30-35H,7H2,(H,36,37)(H,38,39)/t12-,16?,17?,18?,19?,20?,21?,22?,23?,26?,27?/s2

> <INCHI_KEY>
DIYPMOKNXMETOU-NTGMIHHMNA-N

> <FORMULA>
C27H28O17

> <MOLECULAR_WEIGHT>
624.504

> <EXACT_MASS>
624.132649442

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0033211969104077

> <JCHEM_AVERAGE_POLARIZABILITY>
57.74511959988565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(2S)-7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-1.7104790603333329

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9936056433883564

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3905960139208093

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986544082746

> <JCHEM_POLAR_SURFACE_AREA>
279.43

> <JCHEM_REFRACTIVITY>
135.3134

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2S)-7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$