Mrv1718008281818322D          

 22 23  0  0  0  0            999 V2000
   -0.2021    0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    0.7571    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4071    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    1.5023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.7332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    0.3369    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  6  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  2  0  0  0  0
 12 18  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19  3  1  0  0  0  0
 20  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
  3 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
M  CHG  2   3   1  15  -1
M  END
> <DATABASE_ID>
DBSALT002528

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].COC1CC(C[N+](C)(C)C1)=C(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
QTSXMEPZSHLZFF-UHFFFAOYSA-M

> <FORMULA>
C17H22BrNOS2

> <MOLECULAR_WEIGHT>
400.39

> <EXACT_MASS>
399.03262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70133189697175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[bis(thiophen-2-yl)methylidene]-5-methoxy-1,1-dimethylpiperidin-1-ium bromide

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.5961970861384116

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.169991898652891

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
111.42949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
timepidium bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002528

> <NAME>
Timepidium bromide

> <DRUG_DRUGBANK_ID>
DB13850

> <DRUG_NAME>
Timepidium

> <CAS_NUMBER>
35035-05-3

> <UNII>
8R9E4766V4

$$$$