Mrv1718011011718542D          

 11 10  0  0  0  0            999 V2000
   -0.7124   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -0.2054    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB01019

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
NZUPCNDJBJXXRF-UHFFFAOYSA-O

> <FORMULA>
C7H17N2O2

> <MOLECULAR_WEIGHT>
161.2221

> <EXACT_MASS>
161.129002798

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.7280885361127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(trimethylazaniumyl)propan-2-yl carbamate

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-4.138114261471746

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.34062327414853

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
54.441

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bethanechol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01019

> <SECONDARY_ACCESSION_NUMBERS>
APRD00051

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bethanechol

> <SYNONYMS>
(2-hydroxypropyl)trimethylammonium carbamate; 2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium; 2-carbamoyloxypropyl-trimethylazanium; Amidopropyldimethylbetaine; Bethanechol; Carbamoyl-beta-methylcholine; carbamoyl-β-methylcholine; Carbamyl-beta-methylcholine; carbamyl-β-methylcholine

> <PRODUCTS>
Bethanechol Chloride; Bethanechol chloride; Duvoid; Myotonachol Tablets 10mg; Myotonachol Tablets 25mg; PHL-bethanechol Chloride; PMS-bethanechol Chloride Tab 10mg; PMS-bethanechol Chloride Tab 25mg; PMS-bethanechol Chloride Tab 50mg; Urecholine; Urecholine Inj 5mg/ml; Urecholine Tab 10mg; Urecholine Tab 25mg

> <INTERNATIONAL_BRANDS>
Duvoid; Myotonachol; Myotonine; Uro-Carb

> <SALTS>
Bethanechol chloride

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