216305
  -OEChem-10051722473D

 30 31  0     0  0  0  0  0  0999 V2000
    3.8717    1.4484   -0.3113 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.7273    1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.2600   -0.5882 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5225   -0.6899   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    0.0023   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -0.1991    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    1.4360   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    0.3115    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -2.0337    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.1187    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.8677    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.3464   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.3992    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -0.5309   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    0.2146    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -0.2505   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.6538   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -1.0334   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    2.2858   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -1.9982    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -2.5557   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -2.6493    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -1.0307    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -1.8426    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -0.2871    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.5761   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    0.7626    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -0.8926   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    0.4330    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -0.3941   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB12497

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C)[N+](CC(=O)C2=CC=CC=C2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1

> <INCHI_KEY>
LYLFQLCLUXOFOL-UHFFFAOYSA-N

> <FORMULA>
C13H14NOS

> <MOLECULAR_WEIGHT>
232.32

> <EXACT_MASS>
232.079061669

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.96563755714474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dimethyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.8550986258050786

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690769437082473

> <JCHEM_PKA_STRONGEST_BASIC>
-8.484038654041216

> <JCHEM_POLAR_SURFACE_AREA>
20.95

> <JCHEM_REFRACTIVITY>
65.97710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
1

$$$$