4832
  -OEChem-10061700313D

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    3.3134    0.3440    1.4960 C   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>
DB13844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1

> <INCHI_KEY>
WPUKUEMZZRVAKZ-UHFFFAOYSA-N

> <FORMULA>
C22H28NO3

> <MOLECULAR_WEIGHT>
354.469

> <EXACT_MASS>
354.206370186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3260337547546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.6178784588050786

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.04758910763474

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527584524320564

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
114.14370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methylpiperidin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$