56676982
  -OEChem-01242316343D

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M  END
> <DATABASE_ID>
DBMET03594

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCC(O)=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClO8/c22-15-6-3-12(21-20(28)19(27)18(26)16(9-23)30-21)8-13(15)7-11-1-4-14(5-2-11)29-10-17(24)25/h1-6,8,16,18-21,23,26-28H,7,9-10H2,(H,24,25)/t16-,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
FEQTYBVUYXLBGL-RQXATKFSSA-N

> <FORMULA>
C21H23ClO8

> <MOLECULAR_WEIGHT>
438.86

> <EXACT_MASS>
438.1081454

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996929949986129

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87622133773445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}methyl)phenoxy]acetic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.2320756570000007

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.567882402907014

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4923308792187906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
106.26609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$