DZN
  Mrv0541 02231215582D          

 35 38  0  0  0  0            999 V2000
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   -3.8223    1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    0.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3933    1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    0.0050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8223   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3933   -1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    0.0050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9644   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    0.8300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9644    1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    1.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -0.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    1.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 31  1  6  0  0  0
  4 11  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 32  1  1  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 33  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 34  1  1  0  0  0
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 22 23  2  0  0  0  0
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02115

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.41186383457865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
416.110732238

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20O9

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.4623696180000001

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
416.3781

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200366220091057

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962957785279055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
101.8464

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02115

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Daidzin

> <SYNONYMS>
7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one

$$$$