Mrv0541 08261312252D          

 14 13  0  0  0  0            999 V2000
    1.2091    2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -1.4913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2091    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  CHG  2  11   1  14  -1
M  END
> <DATABASE_ID>
DBSALT000190

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O2.BrH/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>
VNYBTNPBYXSMOO-UHFFFAOYSA-M

> <FORMULA>
C9H13BrN2O2

> <MOLECULAR_WEIGHT>
261.116

> <EXACT_MASS>
260.016040317

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.349965123520022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-3.4667273988050784

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
33.42

> <JCHEM_REFRACTIVITY>
49.659000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000190

> <NAME>
Pyridostigmine bromide

> <DRUG_DRUGBANK_ID>
DB00545

> <DRUG_NAME>
Pyridostigmine

> <CAS_NUMBER>
101-26-8

> <UNII>
KVI301NA53

$$$$