59235375
  -OEChem-04231911313D

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M  END
> <DATABASE_ID>
DBMET02425

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(C=C1)C(O)C1=C(Cl)C=CC(=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO7/c1-2-28-13-6-3-11(4-7-13)17(24)14-9-12(5-8-15(14)22)21-20(27)19(26)18(25)16(10-23)29-21/h3-9,16-21,23-27H,2,10H2,1H3/t16-,17?,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
CUYACVYWMLAWJY-KPMIJUJFSA-N

> <FORMULA>
C21H25ClO7

> <MOLECULAR_WEIGHT>
424.87

> <EXACT_MASS>
424.1288808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.77101959542247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)(hydroxy)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.0359966963333338

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.22878248907518

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.519751480556163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369060392

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
106.2916

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$