Mrv1652306231722382D          

 23 25  0  0  0  0            999 V2000
   -1.9668   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.8575    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  6 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB13254

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+]1(CC)CCC(C1C)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1

> <INCHI_KEY>
ZYEPZINLLPPBMI-UHFFFAOYSA-N

> <FORMULA>
C22H28N

> <MOLECULAR_WEIGHT>
306.472

> <EXACT_MASS>
306.221626326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23566012974317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidin-1-ium

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
0.6954395401949209

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
120.85200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidin-1-ium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prifinium

> <SALTS>
Prifinium bromide

$$$$