Mrv1909 03032022522D          

 28 30  0  0  0  0            999 V2000
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   -0.7004    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    3.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8594   -1.8596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1359   -3.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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  7  8  2  0  0  0  0
 12 16  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11263

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
HSTZMXCBWJGKHG-CUYWLFDKSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03437345518494394

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19156614682632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.134322793

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220864385265285

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602215116349766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
99.59989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methylindole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11263

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Polydatin

> <SYNONYMS>
3,4,5-Trihydroxystilbene-3-beta-monoglucoside; 3,4',5-trihydroxystilbene-3-β-d-glucoside; Piceid; Polydatin (E)-isomer; Resveratrol 3-O-beta-glucopyranoside; resveratrol-3-O-b-mono-D-glucoside; trans-piceid; trans-resveratrol 3-O-β-D-glucoside; trans-resveratrol 3-β-D-glucoside; trans-resveratrol 3-β-glucoside

> <PRODUCTS>
Sooryehan Bichaek Pure Whitening Ample; Sooryehan Pure Whitening Spot Treatment; Sooryehan Pure-Whitening; Sooryehan Pure-Whitening Essence

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