Mrv1718005081813332D          

 24 22  0  0  0  0            999 V2000
   -0.7794    1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.4598    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DBSALT001496

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Cl-].CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1

> <INCHI_KEY>
NFCRBQADEGXVDL-UHFFFAOYSA-M

> <FORMULA>
C21H40ClNO

> <MOLECULAR_WEIGHT>
358.01

> <EXACT_MASS>
357.2798426

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
42.206012813354434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hexadecylpyridin-1-ium hydrate chloride

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.4709280238615885

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.88

> <JCHEM_REFRACTIVITY>
99.14209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetylpyridinium chloride monohydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001496

> <NAME>
Cetylpyridinium chloride

> <DRUG_DRUGBANK_ID>
DB11073

> <DRUG_NAME>
Cetylpyridinium

> <CAS_NUMBER>
6004-24-6

> <UNII>
D9OM4SK49P

$$$$