Mrv1652306231722402D          

 26 28  0  0  0  0            999 V2000
    2.1198    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.1788    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -4.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -5.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -4.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -3.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 11 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB13369

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13369

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzilone

> <SYNONYMS>
Benzilonium

$$$$