1019
  Mrv0541 02231215112D          

 11 10  0  0  1  0            999 V2000
    4.5079    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
T3D2958

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
17.731475644932274

> <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

> <T3DB_ID>
T3D2958

> <NAME>
Bethanechol

> <CAS>
674-38-4

> <SYNONYMS>
(2-Hydroxypropyl)trimethylammonium carbamate; 2-(Carbamoyloxy)-N,N,N-trimethylpropan-1-aminium; 2-Carbamoyloxypropyl-trimethylazanium; Amidopropyldimethylbetaine; Besacholine; beta-Methyl Carbachol Chloride; Bethaine Choline Chloride; Bethanechol Chloride; BTC; Carbamoyl-beta-methylcholine; carbamoyl-β-methylcholine; Carbamyl-beta-methylcholine; carbamyl-β-methylcholine; Carbamylmethylcholine Chloride; Duvoid; Myotonachol; Myotonine; Urabeth; Urecholine; Uro-Carb

> <TYPES>
Organic Compound; Amine; Ether; Ester; Carbamate; Drug; Parasympathomimetic; Metabolite; Muscarinic Agonist; Synthetic Compound

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