6072
  -OEChem-03162223303D

 55 57  0     1  0  0  0  0  0999 V2000
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    1.9949    0.5022   -1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    4.4960   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    4.4768    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    3.0690   -2.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.9131    3.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -4.0149    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -2.5071   -2.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -0.8224    1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703   -0.9895    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    3.7939   -0.7714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6244    3.3395    0.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8851    2.6009   -1.4779 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1450    2.3668    1.3009 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5459    1.6526   -0.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7353    1.8090    2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.4727   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -1.7644   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -0.1526    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -2.0956   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -2.7431    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -1.9362   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -1.1313    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.5744   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -2.4265    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -1.4183   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -2.5211   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.1740   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896   -2.3765    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -0.0294    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738   -1.1305    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    4.5074   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    2.8726    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    2.0684   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    2.8593    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    2.1527   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5876    1.2520    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    5.2375   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    4.8951    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    3.5466   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    0.2162    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.8464    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.8873    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -1.1718    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4106   -3.1883    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
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  5 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16771

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
IOUVKUPGCMBWBT-QNDFHXLGSA-N

> <FORMULA>
C21H24O10

> <MOLECULAR_WEIGHT>
436.413

> <EXACT_MASS>
436.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12440394576870244

> <JCHEM_AVERAGE_POLARIZABILITY>
42.4858540029687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.9774724393333329

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.35305245382161

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.869757606252412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304827

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
105.85170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bois d,arc

> <JCHEM_VEBER_RULE>
0

$$$$