Mrv2104 03012315562D          

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    0.7022   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8701   -2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8701    2.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -3.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4411   -2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4412    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7251    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
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  3 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002665

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(=O)C(=CC2=C1)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3

> <INCHI_KEY>
USJIZVPRNYRDEY-UHFFFAOYNA-N

> <FORMULA>
C21H26O9

> <MOLECULAR_WEIGHT>
422.43

> <EXACT_MASS>
422.157682417

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001497750334934131

> <JCHEM_AVERAGE_POLARIZABILITY>
42.937485833110756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.6218209840000004

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043060888671

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200013122172626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549436046

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
104.76400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$