Mrv0541 02231217382D          

 11 11  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4675

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
HJJPJSXJAXAIPN-UHFFFAOYSA-N

> <FORMULA>
C8H13NO2

> <MOLECULAR_WEIGHT>
155.1943

> <EXACT_MASS>
155.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.102589891012038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4675

> <NAME>
Arecoline

> <CAS>
63-75-2

> <SYNONYMS>
1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester; Arecaidine methyl ester; Arecaline; Arecholin; Arecholine; Arecolin; Arecoline base; Arecoline hydrobromide; Arekolin; Methyl 1,2,5, 6-tetrahydro-1-methylnicotinate; Methyl 1,2,5,6-tetrahydro-1-methylnicotinate; Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate; Methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate; Methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate; Methyl N-methyl-1,2,5, 6-tetrahydronicotinate; Methyl N-methyl-1,2,5,6-tetrahydronicotinate; Methyl N-methyltetrahydronicotinate; Methylarecaiden; Methylarecaidin; N-Methyl-beta -carboxylic acid methyl ester; N-Methyltetrahydronicotinic acid, methyl ester; Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester

> <TYPES>
Organic Compound; Amine; Ether; Ester; Food Toxin; Plant Toxin; Nootropic Agent; Metabolite; Natural Compound

$$$$