Mrv1718002191805252D          

 12 11  0  0  0  0            999 V2000
   -1.7851    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.8098    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5  8  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002647

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10008430250643

> <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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.6488026606666668

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.225681392301013

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
43.861000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arecoline hydrobromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002647

> <NAME>
Arecoline hydrobromide

> <DRUG_DRUGBANK_ID>
DB04365

> <DRUG_NAME>
Arecoline

> <CAS_NUMBER>
300-08-3

> <UNII>
24S79B9CX7

$$$$