Mrv1571304251622092D          
  Mrv2104 06072104252D          

 39 42  0  0  0  0            999 V2000
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   -3.7189   -1.6817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1479   -2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768   -2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5768   -4.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768   -4.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7189   -0.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7189    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8623    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768    0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768   -0.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2913    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2913    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0057    2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1479   -0.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0044    3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    3.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
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 14 15  1  1  0  0  0
  4  5  1  1  0  0  0
  2  3  1  6  0  0  0
 36 37  1  6  0  0  0
  1 39  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000704

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/s2

> <INCHI_KEY>
NBQPHANHNTWDML-PQTJNJFMNA-N

> <FORMULA>
C24H22O15

> <MOLECULAR_WEIGHT>
550.425

> <EXACT_MASS>
550.095870008

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9470588365237815

> <JCHEM_AVERAGE_POLARIZABILITY>
50.60223280695374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.18851856033333286

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.372951500859196

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4854665081416645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103074934182

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999997

> <JCHEM_REFRACTIVITY>
124.7711

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 3-O-malonylglucoside

> <JCHEM_VEBER_RULE>
0

$$$$