27453
  -OEChem-10051719363D

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M  END
> <DATABASE_ID>
DB01487

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC)(CNC(=O)CCCO)C1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)

> <INCHI_KEY>
LMBMDLOSPKIWAP-UHFFFAOYSA-N

> <FORMULA>
C17H27NO3

> <MOLECULAR_WEIGHT>
293.4012

> <EXACT_MASS>
293.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.564232875467264e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.934612673295625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.3893876959999996

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.252750500811402

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.626393017867908

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1434990960803746

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
84.42170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$