8454
  -OEChem-06162217173D

 17 17  0     0  0  0  0  0  0999 V2000
    0.7394    0.0002   -0.3394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -0.7626   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7629   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -1.1609    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    1.1605    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -0.0001    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.1665    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.1348   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    1.1321   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    1.1701    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.3294    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -2.0758   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    2.0767   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    1.3259    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    0.8804   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.8801   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.0008    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AVFZOVWCLRSYKC-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$