Mrv0541 08221313372D          

 12 10  0  0  0  0            999 V2000
    0.4875   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    1.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.5846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7250    0.1299    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4875    0.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
DBSALT000234

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H

> <INCHI_KEY>
XXRMYXBSBOVVBH-UHFFFAOYSA-N

> <FORMULA>
C7H17ClN2O2

> <MOLECULAR_WEIGHT>
196.675

> <EXACT_MASS>
196.097855505

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999837602336189

> <JCHEM_AVERAGE_POLARIZABILITY>
17.279188234560543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(carboximidatooxy)propyl]trimethylazanium hydrochloride

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-5.99648020373749

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9741742434209586

> <JCHEM_PKA_STRONGEST_BASIC>
11.789410342231328

> <JCHEM_POLAR_SURFACE_AREA>
56.14

> <JCHEM_REFRACTIVITY>
76.19680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000234

> <NAME>
Bethanechol chloride

> <DRUG_DRUGBANK_ID>
DB01019

> <DRUG_NAME>
Bethanechol

> <CAS_NUMBER>
590-63-6

> <UNII>
H4QBZ2LO84

$$$$