107971
  -OEChem-10191719373D

 50 53  0     1  0  0  0  0  0999 V2000
    3.6165    0.5475   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.6578   -0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211   -0.5749    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    2.1958    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -2.3504    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    3.1562   -0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.5806    1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -0.3260   -2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8535    0.9353    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782   -0.1513    0.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8738    1.1922    0.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086   -1.2063    0.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3943    1.5840    0.0833 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6759   -0.6751    0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1499    2.8627   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -1.3583   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -1.1153    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.2965   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.8104    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.7483   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -0.9910   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.4198   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.1975    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.2962    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    0.0991    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    1.4226    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138   -0.9425    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    1.7033    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799   -0.6617    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207    0.6612    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -0.0476    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588    1.1196   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -1.5397   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.7461    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -0.5168    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.7453   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    3.7174   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    0.1216    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    2.9698    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -2.9946    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    2.3911   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.1781    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -1.4847   -2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.9470   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -0.1592    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200    2.2460    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862   -1.9790    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9256    2.7382    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -1.4777    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9774    1.8995    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4 39  1  0  0  0  0
  5 12  1  0  0  0  0
  5 40  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
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 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <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>
KYQZWONCHDNPDP-QNDFHXLGSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.382

> <EXACT_MASS>
416.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25298080873285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <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_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>
daidzin

> <JCHEM_VEBER_RULE>
0

$$$$