Mrv0541 02241212192D          

 31 34  0  0  0  0            999 V2000
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   -5.1046   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
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  9 10  2  0  0  0  0
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 24 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0045699

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
ZWSNUPOSLDAWJS-QNDFHXLGSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49273997342755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.15880429633333332

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.804668083402166

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.583830248817718

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
103.82729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0045699

> <GENERIC_NAME>
Demethyltexasin 4'-O-glucoside

$$$$