Mrv1572004221603232D          

 22 23  0  0  0  0            999 V2000
   -0.3629    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    1.3591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -1.6009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -0.2140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
M  CHG  2  18   1  22  -1
M  END
> <DATABASE_ID>
CHEM016908

> <DATABASE_NAME>
chemdb

> <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>
35.55687622770414

> <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>
111.42950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Timepidium bromide

> <CAS>
35035-05-3

$$$$