66248
  -OEChem-10061700203D

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    6.2757    1.3896    0.2488 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>
DB13369

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28NO3/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3/q+1

> <INCHI_KEY>
ZKCWITXZGWUJAV-UHFFFAOYSA-N

> <FORMULA>
C22H28NO3

> <MOLECULAR_WEIGHT>
354.469

> <EXACT_MASS>
354.206370186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.458336752733246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
-0.7784331751384119

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.047515679906306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.52761664160898

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
114.24770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzilone

> <JCHEM_VEBER_RULE>
0

$$$$