Mrv1652304282202302D          

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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0054028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CO[C@H]([C@H](O)[C@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O9/c21-9-3-1-8(2-4-9)13-5-10(22)15-14(29-13)6-11(23)16(18(15)26)20-19(27)17(25)12(24)7-28-20/h1-6,12,17,19-21,23-27H,7H2/t12-,17-,19+,20-/m0/s1

> <INCHI_KEY>
IWAWDKXYERYUIS-NQIVQMERSA-N

> <FORMULA>
C20H18O9

> <MOLECULAR_WEIGHT>
402.355

> <EXACT_MASS>
402.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53670715204821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.5797031706666667

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.712571790518869

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.137851433309816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5229041373548275

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
100.06969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0054028

> <GENERIC_NAME>
6-alpha-L-Arabinopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

$$$$