545
  Mrv0541 02231214452D          

 13 13  0  0  0  0            999 V2000
    3.0791    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB00545

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
InChIKey=RVOLLAQWKVFTGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.381806034944322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
181.09770267

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H13N2O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-3.4667273988050784

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
181.2117

> <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>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridostigmine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00545

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pyridostigmine

> <SYNONYMS>
Bromure de Pyridostigmine; Bromuro de piridostigmina; Pyridostigmin bromid; Pyridostigmini Bromidum

> <BRANDS>
Amiasten; Amygra; Antilon; Astinon; Kalymin; Kalymin forte; Kalymin N; Kalymin retard; Meshanon60; Mestinon; Mestinon retard; Mestinon-SR; Myestin; Pyridostigmine Bromide; Pyrimine; Regonol

> <SALTS>
Pyridostigmine Bromide

$$$$