Mrv1652306021705012D          

 27 26  0  0  0  0            999 V2000
   -5.4959    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.0634    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.4959   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -0.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3645   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4361    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  6  1  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  1  2  2  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  2  0  0  0  0
 11 12  1  0  0  0  0
 13 26  2  0  0  0  0
  5  6  2  0  0  0  0
M  CHG  2   3   1  27  -1
M  END
> <DATABASE_ID>
DBSALT002416

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34N2O3.ClH/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23;/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3;1H

> <INCHI_KEY>
HPKFFZSXDWPVLX-UHFFFAOYSA-N

> <FORMULA>
C21H35ClN2O3

> <MOLECULAR_WEIGHT>
398.97

> <EXACT_MASS>
398.2336207

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.94509310454376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({[2-(dodecanoyloxy)ethyl]carbamoyl}methyl)pyridin-1-ium chloride

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.159599019861589

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.624394486706976

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.728298291910278

> <JCHEM_PKA_STRONGEST_BASIC>
-6.512922257418457

> <JCHEM_POLAR_SURFACE_AREA>
59.28

> <JCHEM_REFRACTIVITY>
104.3397

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({[2-(dodecanoyloxy)ethyl]carbamoyl}methyl)pyridin-1-ium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002416

> <NAME>
Lapyrium chloride

> <DRUG_DRUGBANK_ID>
DB09376

> <DRUG_NAME>
Lapyrium

> <CAS_NUMBER>
6272-74-8

> <UNII>
732T8851QH

$$$$