31553
  -OEChem-10051722083D

 57 61  0     1  0  0  0  0  0999 V2000
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    6.9999    3.4580    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1229    0.4991    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1082   -3.3039    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316    0.6027   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5149    0.8965   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    1.0946    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    1.1934   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6635    2.0879    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09298

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SEBFKMXJBCUCAI-HKTJVKLFSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(OC2=C(O[C@@H]1CO)C=CC(=C2)[C@@]1([H])OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1

> <INCHI_KEY>
SEBFKMXJBCUCAI-HKTJVKLFSA-N

> <FORMULA>
C25H22O10

> <MOLECULAR_WEIGHT>
482.441

> <EXACT_MASS>
482.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.411470601745954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.6293160946666667

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.275274448635567

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7549598399992865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9904140611148753

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
120.2939

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
silibinin

> <JCHEM_VEBER_RULE>
0

$$$$