Mrv1909 03172203302D          

 31 33  0  0  0  0            999 V2000
   -0.4176    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -0.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    2.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -0.9991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8499    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -0.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   -1.7100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5643    2.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -0.2743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1122   -2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7308    0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1372    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -0.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    1.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 17 21  2  0  0  0  0
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 19 25  1  1  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
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 30 31  1  0  0  0  0
  9 12  1  0  0  0  0
 19 23  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16771

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phlorizin

> <SYNONYMS>
Floridzin; Phloretin 2'-glucoside; Phlorhizin; Phloridzin; Phloridzosid; Phlorizoside; Phlorrhizen; Phlorrhizin

$$$$