Mrv1902 03061917112D          

 27 28  0  0  0  0            999 V2000
   -3.2978    1.2912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    0.8808    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8874    2.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138    2.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    0.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7466    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
DBSALT002847

> <DATABASE_NAME>
drugbank

> <SMILES>
COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

> <INCHI_KEY>
BREMLQBSKCSNNH-UHFFFAOYSA-M

> <FORMULA>
C21H27NO4S

> <MOLECULAR_WEIGHT>
389.508

> <EXACT_MASS>
389.166079047

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
33.56124508836297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-0.14609018880507812

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
111.69100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphemanil methyl sulfate(1-)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002847

> <SECONDARY_ACCESSION_NUMBERS>
APRD00928; DB00729

> <NAME>
Diphemanil methylsulfate

> <DRUG_DRUGBANK_ID>
DB13720

> <DRUG_NAME>
Diphemanil

> <CAS_NUMBER>
62-97-5

> <UNII>
W2ZG23MGYI

$$$$