Mrv1652302241718332D          

 14 13  0  0  0  0            999 V2000
    0.8244    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    1.5548    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5389    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -1.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -1.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   2   1  14  -1
M  END
> <DATABASE_ID>
DBSALT002338

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CN(C)C(=O)OC1=C[N+](C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O2.ClH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
TYXYRYORUZYJDX-UHFFFAOYSA-M

> <FORMULA>
C9H13ClN2O2

> <MOLECULAR_WEIGHT>
216.67

> <EXACT_MASS>
216.0665554

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.369558197047954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(dimethylcarbamoyl)oxy]-1-methylpyridin-1-ium chloride

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-3.4667273988050784

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.52682691549042

> <JCHEM_POLAR_SURFACE_AREA>
33.42

> <JCHEM_REFRACTIVITY>
49.659

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridostigmine chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002338

> <NAME>
Pyridostigmine chloride

> <DRUG_DRUGBANK_ID>
DB00545

> <DRUG_NAME>
Pyridostigmine

> <CAS_NUMBER>
7681-22-3

> <UNII>
45X1P9AO69

$$$$