Mrv1909 03022021122D          

 18 17  0  0  0  0            999 V2000
   -2.5043    0.4933    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    0.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    0.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    1.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -1.6975    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 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
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   1   1  18  -1
M  END
> <DATABASE_ID>
DB09377

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3.ClH/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14;/h3-5,7-8H,2,6,9-10H2,1H3;1H

> <INCHI_KEY>
OSCJJMKLQGAGML-UHFFFAOYSA-N

> <FORMULA>
C12H17ClN2O3

> <MOLECULAR_WEIGHT>
272.73

> <EXACT_MASS>
272.0927701

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999969734142599

> <JCHEM_AVERAGE_POLARIZABILITY>
24.87536569304908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-3.8415189651384125

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.519045704015268

> <JCHEM_PKA_STRONGEST_BASIC>
-6.512003997332229

> <JCHEM_POLAR_SURFACE_AREA>
59.28000000000001

> <JCHEM_REFRACTIVITY>
62.930700000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rabeximod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09377

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Undecoylium chloride iodine complex

> <SYNONYMS>
Undecoylium chloride-iodine

$$$$