Mrv2104 06072104242D          

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   -2.4998   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3573   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0711    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000683

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)

> <INCHI_KEY>
FNTJVYCFNVUBOL-UHFFFAOYNA-N

> <FORMULA>
C21H18O12

> <MOLECULAR_WEIGHT>
462.363

> <EXACT_MASS>
462.07982602

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9488877099366773

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38708742277917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.47900456366666666

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.372442096969308

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7116346228792803

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686829748042031

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
107.16199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$