28892
  -OEChem-10061700293D

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M  END
> <DATABASE_ID>
DB13731

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C(=O)OCCOCCN(CC)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3

> <INCHI_KEY>
DDVUMDPCZWBYRA-UHFFFAOYSA-N

> <FORMULA>
C18H29NO3

> <MOLECULAR_WEIGHT>
307.434

> <EXACT_MASS>
307.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58373746983648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.4297280279999995

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956992

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
89.86999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butamirate

> <JCHEM_VEBER_RULE>
0

$$$$