4134
  -OEChem-10061700003D

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    6.6250    0.1338    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB13181

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1

> <INCHI_KEY>
HDAMOICMOAXFLJ-UHFFFAOYSA-N

> <FORMULA>
C21H28NO3

> <MOLECULAR_WEIGHT>
342.458

> <EXACT_MASS>
342.206370186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74240026560335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl({2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl})methylazanium

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.7266350408050785

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.04880279726734

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527053656475265

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
111.6811

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl({2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl})methylazanium

> <JCHEM_VEBER_RULE>
0

$$$$