Mrv2104 02202309402D          

 32 35  0  0  1  0            999 V2000
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   -3.9295    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2151    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9295   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6440   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
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  5 26  1  0  0  0  0
 27 26  1  0  0  0  0
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  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002127

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=C(C(O)=CC(O)=C3)C2=O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
NHEBJNCJBWUPCK-ZFORQUDYSA-N

> <FORMULA>
C21H18O11

> <MOLECULAR_WEIGHT>
446.364

> <EXACT_MASS>
446.0849114

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7990378309260964

> <JCHEM_AVERAGE_POLARIZABILITY>
42.23393987941993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.1290788343333336

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.548105868521343

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1858610011957627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383337

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
103.69469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$