5476
  -OEChem-08281818333D

 43 45  0     1  0  0  0  0  0999 V2000
   -2.8813   -1.1282    1.4139 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    2.3182   -1.5007 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    0.9915    0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -2.1685   -0.1335 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0470   -1.2526    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   -1.6853    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.2207   -0.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5212    0.6844    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.2228    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -3.5860    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -2.2228   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.2313    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.7253    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    1.6550    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.3759   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -1.3661   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    2.5624    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -2.2347   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    3.8723    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -2.2024    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    3.8829   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -1.5816   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -1.4104    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.8581    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -2.3751    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.3804   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    1.7333    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    0.6586    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -4.2362    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -3.9221   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -3.5624    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.2339   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -2.5459   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -2.9413   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    2.8364    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    2.5625   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    2.8563   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -1.2394   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    2.3288    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.8522   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    4.7617    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -2.7585    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    4.7346   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB13850

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PDYOTUCJOLELJU-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22NOS2/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/q+1

> <INCHI_KEY>
PDYOTUCJOLELJU-UHFFFAOYSA-N

> <FORMULA>
C17H22NOS2

> <MOLECULAR_WEIGHT>
320.49

> <EXACT_MASS>
320.113733101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49543232773874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.5961970861384116

> <ALOGPS_LOGS>
-4.63

> <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>
8.42e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$