729
  Mrv0541 02231214572D          

 27 28  0  0  0  0            999 V2000
    2.0077    8.1586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    8.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    7.7461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4202    7.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    8.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.1575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8720    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    8.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB00729

> <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>
InChIKey=BREMLQBSKCSNNH-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.561245444595855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
389.166079047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27NO4S

> <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_MASS>
389.508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00729

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Diphemanil Methylsulfate

> <SYNONYMS>
Diphemanil methylsulfat; Diphemanili metilsulfas ; Métilsulfate de Diphémanil; Metilsulfato de difemanilo; Vagophemanil

> <BRANDS>
Demotil; Prantal; Prentol

$$$$