Mrv1652306031608242D          

 21 21  0  0  0  0            999 V2000
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1397    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  CHG  2   9   1  18  -1
M  END
> <DATABASE_ID>
CHEM044601

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1=CC=[N+](C)C=C1.CC1=CC=C(C=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO.C7H8O3S/c1-7(10)8-3-5-9(2)6-4-8;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

> <INCHI_KEY>
KXZQVTDNJWSVJN-UHFFFAOYSA-M

> <FORMULA>
C15H17NO4S

> <MOLECULAR_WEIGHT>
307.36

> <EXACT_MASS>
307.087829205

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
16.08750016805992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetyl-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
1.6675739219999997

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1372879562372242

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
40.60000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetyl-1-methylpyridin-1-ium tosylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-acetyl-1-methylpyridinium 4-methylbenzenesulfonate

> <CAS>
223398-24-1

$$$$