31796
  -OEChem-10061700313D

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M  END
> <DATABASE_ID>
DB13825

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CCN1CCOCC1)OC(=O)C1(CCOCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3

> <INCHI_KEY>
RDEOYUSTRWNWLX-UHFFFAOYSA-N

> <FORMULA>
C20H29NO4

> <MOLECULAR_WEIGHT>
347.455

> <EXACT_MASS>
347.209658418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22701375962073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(morpholin-4-yl)butan-2-yl 4-phenyloxane-4-carboxylate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.3100512449999995

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.360210940520279

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
97.1373

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fedrilate

> <JCHEM_VEBER_RULE>
0

$$$$