Mrv0541 02241221082D          

 12 11  0  0  0  0            999 V2000
    0.6495    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302632

> <DATABASE_NAME>
hmdb

> <SMILES>
Br.COC(=O)C1=CCCN(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H

> <INCHI_KEY>
AXOJRQLKMVSHHZ-UHFFFAOYSA-N

> <FORMULA>
C8H14BrNO2

> <MOLECULAR_WEIGHT>
236.106

> <EXACT_MASS>
235.020791344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.100939880531236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide

> <JCHEM_LOGP>
0.6488026606666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.225681392301013

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
43.861

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
arecoline hydrobromide

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0302632

> <GENERIC_NAME>
Esterase

$$$$