10111431
  -OEChem-10061700133D

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M  END
> <DATABASE_ID>
DB11269

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCOC(=O)C1=CC=CC=C1C(=O)C1=CC=C(C=C1O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3

> <INCHI_KEY>
FDATWRLUYRHCJE-UHFFFAOYSA-N

> <FORMULA>
C24H31NO4

> <MOLECULAR_WEIGHT>
397.515

> <EXACT_MASS>
397.225308482

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.577185227499236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
6.817206608333335

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.293078721382764

> <JCHEM_PKA_STRONGEST_BASIC>
3.3753438744906172

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
117.6411

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$