Mrv1652306231722432D          

 25 27  0  0  0  0            999 V2000
    2.9883    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    1.5010    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2078    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    2.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    1.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891    3.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    5.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    5.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    5.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    4.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    3.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    4.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    3.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    2.1141    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
  2 25  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB13507

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1(C)CCCC1COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1

> <INCHI_KEY>
CQRKVVAGMJJJSR-UHFFFAOYSA-N

> <FORMULA>
C21H26NO3

> <MOLECULAR_WEIGHT>
340.442

> <EXACT_MASS>
340.190720121

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.7383425743644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpyrrolidin-1-ium

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.9746864134717452

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.048709090273139

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527094643914528

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.39510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
poldine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13507

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Poldine

$$$$