Mrv1909 06162221172D          

  6  6  0  0  0  0            999 V2000
   -0.1674    0.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    1.3400    0.0000 C   0  0  0  0  0  0  0  0  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
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03516

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3

> <INCHI_KEY>
AVFZOVWCLRSYKC-UHFFFAOYSA-N

> <FORMULA>
C5H11N

> <MOLECULAR_WEIGHT>
85.15

> <EXACT_MASS>
85.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999999999916321

> <JCHEM_AVERAGE_POLARIZABILITY>
10.554179597752176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyrrolidine

> <JCHEM_LOGP>
0.5959669323333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.077383506499574

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
27.5291

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-methylpyrrolidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET03516

> <NAME>
N-Methylpyrrolidine

> <CAS_NUMBER>
120-94-5

> <UNII>
06509TZU6C

$$$$